
          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   -4.0889  -23.8659    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3744  -24.2784    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0889  -23.0409    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3744  -25.1034    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.6600  -25.5159    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0889  -25.5159    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6600  -23.8659    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8035  -24.2784    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.5179  -23.8659    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6600  -23.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9455  -24.2784    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2375  -24.6864    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2396  -25.5045    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5324  -25.9124    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1758  -25.5032    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1725  -24.6819    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5353  -24.2778    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3577  -24.9931    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5264  -23.5678    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9455  -22.6284    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2326  -23.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5186  -22.6340    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5181  -21.8081    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2376  -21.3957    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9487  -21.8100    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8912  -25.9142    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8930  -26.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6648  -21.4002    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDR01266>
7.74472749489669

$$$$

          02060813472D 1   1.00000     0.00000     0

 20 21  0     1  0            999 V2000
    1.5098   -3.9594    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9272   -4.6764    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7488   -4.6764    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1642   -3.9627    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7467   -3.2453    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9249   -3.2453    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9900   -3.9627    0.0000 S   0  0  3  0  0  0           0  0  0
    4.8166   -3.9627    0.0000 N   0  0  3  0  0  0           0  0  0
    3.9900   -3.1379    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9900   -4.7912    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2931   -4.6278    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0659   -3.5595    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2894   -3.3080    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7313   -3.0718    0.0000 S   0  0  0  0  0  0           0  0  0
    0.6892   -3.9594    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2751   -4.6749    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5487   -4.6749    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3752   -4.6749    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2018   -4.6749    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0659   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2  3  1  0     0  0
  3  4  2  0     0  0
  4  5  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  7  9  2  0     0  0
  7 10  2  0     0  0
  8 11  1  0     0  0
 12 13  1  0     0  0
 13  8  1  0     0  0
 12 14  1  6     0  0
  1 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  3  0     0  0
 18 19  1  0     0  0
 11 20  1  0     0  0
 12 20  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDR01266>
6.69897000433602

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12 28  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17  9  1  0     0  0
 18 29  1  0     0  0
 19 22  1  0     0  0
 20 15  1  0     0  0
 21 23  2  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 14  1  0     0  0
 25 16  1  0     0  0
 26 11  1  0     0  0
 27 30  1  0     0  0
 28 31  2  0     0  0
 29 24  1  0     0  0
 30 17  2  0     0  0
 31 17  1  0     0  0
 32 26  1  0     0  0
 33 26  1  0     0  0
 27 12  2  0     0  0
 19 16  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDR01266>
9.48148606012211

$$$$

  Mrv0541 04051115152D          

 27 29  0  0  0  0            999 V2000
    2.2724    2.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6584    2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -1.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -3.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047   -0.7410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7204    3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    3.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -0.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192   -1.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    1.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    0.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    0.5735    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1242    0.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7336    0.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098    0.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0494   -0.2335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336    1.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -0.7410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
 17  1  1  0  0  0  0
  8  2  1  0  0  0  0
 12  2  2  0  0  0  0
 13  3  2  0  0  0  0
 16  3  1  0  0  0  0
  7  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
 16  5  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 23  1  0  0  0  0
 17  8  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  2  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 17 14  1  0  0  0  0
 19 14  1  0  0  0  0
 15 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  1  0  0  0
 20 22  1  1  0  0  0
 21 25  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.82188674768537

><pIC50 value against TTDR01266>
5.06550154875643

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    6.3917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.8667   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.5250    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3917   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8333   -2.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 21  2  0     0  0
 20 17  2  0     0  0
 21 18  1  0     0  0
  8 22  1  6     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 23  1  0     0  0
 27 24  2  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 27 29  1  0     0  0
  2  9  2  0     0  0
 20 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.2839966563652

><pIC50 value against TTDR01266>
6.74472749489669

$$$$

  SciTegic08041117222D

 35 37  0  0  0  0            999 V2000
   -3.5917    0.8083    0.0000 C   0  0
   -3.5917   -0.0167    0.0000 C   0  0
   -2.8796   -0.4250    0.0000 N   0  0
   -2.1676   -0.0167    0.0000 C   0  0
   -2.1676    0.8083    0.0000 C   0  0
   -2.8796    1.2250    0.0000 C   0  0
   -2.8796   -1.2500    0.0000 C   0  0
   -3.5941   -1.6625    0.0000 C   0  0
   -3.5941   -2.4875    0.0000 O   0  0
   -4.3086   -2.9000    0.0000 C   0  0
   -3.6191    1.6110    0.0000 C   0  0
   -4.3149    1.1678    0.0000 N   0  0
   -3.6550    2.4352    0.0000 O   0  0
   -5.0467    1.5488    0.0000 O   0  0
   -2.1708    1.6417    0.0000 S   0  0
   -1.4532    1.2348    0.0000 C   0  0
   -1.7625    2.3583    0.0000 O   0  0
   -2.7583    2.2292    0.0000 O   0  0
   -1.4505    0.4114    0.0000 C   0  0
   -0.7337    0.0046    0.0000 C   0  0
   -0.0215    0.4227    0.0000 C   0  0
   -0.0306    1.2520    0.0000 C   0  0
   -0.7480    1.6550    0.0000 C   0  0
    0.6968    0.0168    0.0000 O   0  0
    1.4074    0.4358    0.0000 C   0  0
    2.1242    0.0285    0.0000 C   0  0
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    2.8273    1.2727    0.0000 C   0  0
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    1.3968    1.2578    0.0000 C   0  0
    3.5374    1.6927    0.0000 O   0  0
    4.2561    1.2877    0.0000 C   0  0
    4.9662    1.7077    0.0000 F   0  0
    4.2648    0.4628    0.0000 F   0  0
    4.9667    0.8792    0.0000 F   0  0
  1  6  1  0
 15 18  2  0
  8  9  1  0
 16 19  2  0
  2  3  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  2  0
 23 16  1  0
  4  5  1  0
 21 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
 11 13  2  0
 26 27  1  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 30 25  1  0
  6 15  1  0
 28 31  1  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 32 34  1  0
 15 17  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
8.76955107862173

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
   17.4655  -13.7086    0.0000 C   0  0
   16.7493  -14.1201    0.0000 C   0  0
   16.7475  -14.9415    0.0000 C   0  0
   17.4602  -15.3577    0.0000 N   0  0
   18.1764  -14.9462    0.0000 C   0  0
   18.1799  -14.1186    0.0000 C   0  0
   18.1798  -13.2960    0.0000 S   0  0
   18.5922  -12.5814    0.0000 O   0  0
   17.7672  -12.5816    0.0000 O   0  0
   18.8944  -13.7083    0.0000 C   0  0
   18.8932  -14.5357    0.0000 C   0  0
   19.6081  -14.9485    0.0000 C   0  0
   20.3245  -14.5352    0.0000 C   0  0
   20.3216  -13.7047    0.0000 C   0  0
   19.6063  -13.2955    0.0000 C   0  0
   21.0396  -14.9466    0.0000 O   0  0
   16.7509  -13.2963    0.0000 C   0  0
   16.7507  -12.4713    0.0000 O   0  0
   16.0365  -13.7090    0.0000 N   0  0
   15.3219  -13.2966    0.0000 O   0  0
   21.7534  -14.5329    0.0000 C   0  0
   22.4652  -14.9448    0.0000 C   0  0
   22.4575  -13.2947    0.0000 C   0  0
   21.7472  -13.7100    0.0000 C   0  0
   23.1747  -13.7040    0.0000 C   0  0
   23.1814  -14.5279    0.0000 C   0  0
   23.8865  -13.2869    0.0000 C   0  0
   24.6036  -13.6947    0.0000 F   0  0
   23.8811  -12.4619    0.0000 F   0  0
   24.5958  -12.8667    0.0000 F   0  0
   17.4573  -16.1827    0.0000 C   0  0
   18.1703  -16.5977    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDR01266>
8.85387196432176

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    5.2667   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -7.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -8.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1792   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 28  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 29  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 34  1  0     0  0
 28 35  2  0     0  0
 29 33  2  0     0  0
 30 18  1  0     0  0
 31 36  2  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 26  1  0     0  0
 37 25  2  0     0  0
 38 31  1  0     0  0
 39 22  1  0     0  0
 29 32  1  0     0  0
 27 13  2  0     0  0
 37 31  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDR01266>
9.30102999566398

$$$$

  CDK    5/12/10,14:52

 27 29  0  0  0  0  0  0  0  0999 V2000
   -2.7514  -14.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526  -15.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0378  -16.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213  -15.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242  -14.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0396  -14.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0420  -13.7289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3288  -13.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625  -13.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458  -13.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152  -13.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975  -13.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0955  -12.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252  -12.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350  -12.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4660  -14.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804  -14.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1802  -15.7920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8949  -14.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069  -12.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234  -12.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2356  -12.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325  -11.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112  -10.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8020  -11.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9446  -10.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614  -11.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.32790214206428

><pIC50 value against TTDR01266>
7.00436480540245

$$$$

  SciTegic11161111432D

 26 27  0  0  0  0            999 V2000
    3.5250   -3.8167    0.0000 O   0  0
    4.3500   -3.8208    0.0000 S   0  0
    3.9411   -3.1043    0.0000 O   0  0
    4.3608   -4.6456    0.0000 C   0  0
    3.7029   -5.1402    0.0000 C   0  0
    3.9665   -5.9211    0.0000 C   0  0
    4.7892   -5.9121    0.0000 C   0  0
    5.0365   -5.1218    0.0000 S   0  0
    5.2858   -6.5737    0.0000 C   0  0
    5.7762   -7.2338    0.0000 C   0  0
    6.1938   -7.9474    0.0000 C   0  0
    5.7887   -8.6640    0.0000 C   0  0
    6.2046   -9.3738    0.0000 C   0  0
    7.0311   -9.3689    0.0000 C   0  0
    7.4401   -8.6504    0.0000 C   0  0
    7.0187   -7.9386    0.0000 C   0  0
    7.4507  -10.0768    0.0000 C   0  0
    5.0618   -3.4028    0.0000 N   0  0
    5.7807   -3.8074    0.0000 C   0  0
    6.4907   -3.3871    0.0000 C   0  0
    7.2097   -3.7918    0.0000 N   0  0
    6.4817   -2.5621    0.0000 O   0  0
    7.9197   -3.3715    0.0000 O   0  0
    7.0464  -10.7960    0.0000 C   0  0
    7.4671  -11.5057    0.0000 C   0  0
    7.0628  -12.2248    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 14 17  1  0
 10 11  1  0
  7  9  1  0
  2 18  1  0
  4  5  2  0
 18 19  1  0
  5  6  1  0
 19 20  1  0
  6  7  2  0
 20 21  1  0
  7  8  1  0
 20 22  2  0
  4  8  1  0
 21 23  1  0
  2  4  1  0
  9 10  3  0
  3  2  2  0
 17 24  1  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDR01266>
6.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.7000   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1750   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2167   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 21  2  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  4  2  0     0  0
 15  7  2  0     0  0
 16  6  1  0     0  0
 17  8  2  0     0  0
 18 15  1  0     0  0
 19  8  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 13  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 26  7  1  0     0  0
 27  6  1  0     0  0
 28 18  1  0     0  0
 16 18  2  0     0  0
 11 20  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDR01266>
7.61978875828839

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    1.1637  -12.6565    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8747  -12.2380    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8678  -11.4131    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5788  -10.9946    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1499  -11.0066    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5926  -12.6445    0.0000 P   0  0  3  0  0  0           0  0  0
    3.1750  -13.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0916  -11.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0966  -13.3038    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4458  -12.2500    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.2708  -11.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0368  -12.9665    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8565  -11.5345    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2692  -11.0053    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9850  -10.5929    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7015  -11.0074    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6978  -11.8386    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9814  -12.2472    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4171  -10.5968    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4170   -9.7675    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1317   -9.3570    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8460   -9.7714    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8412  -10.6007    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1259  -11.0075    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5621   -9.3618    0.0000 F   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDR01266>
8.95860731484177

$$$$

  Mrv0541 04051115152D          

 25 25  0  0  0  0            999 V2000
    2.7838   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -0.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -0.1175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7036    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268    0.1943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9968   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -1.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770    0.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1572   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6972    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    1.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239   -1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    0.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4567   -1.2089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340   -1.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539    0.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3534   -1.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8069   -0.7411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  2  0  0  0  0
 10  9  1  0  0  0  0
 12  9  1  0  0  0  0
  9 20  1  6  0  0  0
 10 21  1  0  0  0  0
 10 25  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDR01266>
10.3372421683184

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    9.2250   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3000   -1.5250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  7  2  0     0  0
 19 16  1  0     0  0
 20 16  2  0     0  0
 21 22  2  0     0  0
 22 20  1  0     0  0
 23 19  2  0     0  0
  8 24  1  1     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  8 30  1  6     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 23 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.67778070526608

><pIC50 value against TTDR01266>
6.63827216398241

$$$$

  SciTegic11161115462D

 27 29  0  0  0  0            999 V2000
    5.4113    2.1664    0.0000 C   0  0
    4.6951    1.7549    0.0000 C   0  0
    4.6933    0.9335    0.0000 C   0  0
    5.4061    0.5173    0.0000 O   0  0
    6.1223    0.9288    0.0000 C   0  0
    6.1257    1.7564    0.0000 C   0  0
    6.1257    2.5790    0.0000 S   0  0
    6.5380    3.2936    0.0000 O   0  0
    5.7130    3.2934    0.0000 O   0  0
    6.8402    2.1667    0.0000 C   0  0
    6.8391    1.3393    0.0000 C   0  0
    7.5539    0.9265    0.0000 C   0  0
    8.2703    1.3398    0.0000 C   0  0
    8.2675    2.1703    0.0000 C   0  0
    7.5521    2.5795    0.0000 C   0  0
    8.9855    0.9284    0.0000 O   0  0
    4.6967    2.5787    0.0000 C   0  0
    4.6965    3.4037    0.0000 O   0  0
    3.9824    2.1660    0.0000 N   0  0
    3.2678    2.5783    0.0000 O   0  0
    9.6993    1.3421    0.0000 C   0  0
   10.4110    0.9302    0.0000 C   0  0
   11.1244    1.3432    0.0000 C   0  0
   11.1235    2.1691    0.0000 C   0  0
   10.4034    2.5803    0.0000 C   0  0
    9.6930    2.1650    0.0000 C   0  0
   11.8393    0.9314    0.0000 Cl  0  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 23 27  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDR01266>
8.74472749489669

$$$$

  SciTegic08041117222D

 34 36  0  0  0  0            999 V2000
   -4.3542   -5.3458    0.0000 C   0  0
   -4.3542   -6.1708    0.0000 C   0  0
   -3.6421   -6.5792    0.0000 O   0  0
   -2.9301   -6.1708    0.0000 C   0  0
   -2.9301   -5.3458    0.0000 C   0  0
   -3.6421   -4.9292    0.0000 C   0  0
   -4.3816   -4.5431    0.0000 C   0  0
   -5.0774   -4.9864    0.0000 N   0  0
   -4.4175   -3.7189    0.0000 O   0  0
   -5.8092   -4.6053    0.0000 O   0  0
   -2.9333   -4.5125    0.0000 S   0  0
   -2.2157   -4.9194    0.0000 C   0  0
   -2.5250   -3.7958    0.0000 O   0  0
   -3.5208   -3.9250    0.0000 O   0  0
   -2.2130   -5.7428    0.0000 C   0  0
   -1.4962   -6.1496    0.0000 C   0  0
   -0.7840   -5.7314    0.0000 C   0  0
   -0.7931   -4.9022    0.0000 C   0  0
   -1.5105   -4.4991    0.0000 C   0  0
   -0.0657   -6.1374    0.0000 O   0  0
    0.6449   -5.7183    0.0000 C   0  0
    1.3631   -6.1243    0.0000 C   0  0
    2.0738   -5.7053    0.0000 C   0  0
    2.7920   -6.1112    0.0000 N   0  0
    3.5027   -5.6922    0.0000 C   0  0
    4.2209   -6.0981    0.0000 C   0  0
    3.4951   -4.8672    0.0000 O   0  0
    4.2256   -6.9219    0.0000 C   0  0
    4.9430   -7.3278    0.0000 C   0  0
    5.6546   -6.9087    0.0000 C   0  0
    5.6444   -6.0795    0.0000 C   0  0
    4.9265   -5.6773    0.0000 C   0  0
    6.3734   -7.3137    0.0000 O   0  0
    6.3820   -8.1386    0.0000 C   0  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  5  6  1  0
 25 26  1  0
 11 13  2  0
 25 27  2  0
 26 28  2  0
 11 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 32 26  1  0
 15 16  1  0
 30 33  1  0
  7  8  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDR01266>
6.04575749056067

$$$$

  Mrv0541 04051115152D          

 32 34  0  0  0  0            999 V2000
    1.7300    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    1.7589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    1.0444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -0.3845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9050   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925    0.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4925   -1.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3325   -1.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0536   -1.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -2.1062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7059   -2.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -1.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2868   -1.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920   -1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796   -0.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6725    0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8550    0.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9675   -1.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3800   -1.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5324    0.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5584    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220    1.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938    1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4334    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0175    2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811    2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 24  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 26 19  1  0  0  0  0
 28 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
6.93930215964639

><pIC50 value against TTDR01266>
7.85387196432176

$$$$

  SciTegic01161211242D

 21 22  0  0  0  0            999 V2000
    8.5902    1.5417    0.0000 C   0  0
    8.5891    0.7143    0.0000 C   0  0
    9.3039    0.3015    0.0000 C   0  0
   10.0203    0.7148    0.0000 C   0  0
   10.0175    1.5453    0.0000 C   0  0
    9.3021    1.9545    0.0000 C   0  0
    9.2996    2.7795    0.0000 S   0  0
    9.6964    3.5046    0.0000 N   0  0
   10.5212    3.5221    0.0000 C   0  0
   10.9488    2.8166    0.0000 C   0  0
   10.5515    2.0935    0.0000 O   0  0
   11.7736    2.8341    0.0000 N   0  0
   12.2011    2.1285    0.0000 O   0  0
    8.5792    3.1958    0.0000 O   0  0
    8.5792    2.3750    0.0000 O   0  0
    9.3056   -0.5213    0.0000 C   0  0
    8.5894   -0.9331    0.0000 C   0  0
    8.5888   -1.7573    0.0000 C   0  0
    9.3037   -2.1708    0.0000 C   0  0
   10.0207   -1.7540    0.0000 C   0  0
   10.0177   -0.9312    0.0000 C   0  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  7 14  2  0
  6  7  1  0
  7 15  2  0
  3  4  2  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 16  1  0
  3 16  1  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDR01266>
8.15490195998574

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.3625   -4.3750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.8292   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0667   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6542   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3042   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4167   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6500   -3.6417    0.0000 S   0  0  0  0  0  0           0  0  0
    8.3542   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1875   -4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -4.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -2.9042    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.3542   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  6  1  0     0  0
  5  3  2  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  7  1  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  1  1  0     0  0
 16  6  2  0     0  0
 17 13  2  0     0  0
 18 13  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
  8 24  1  6     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04575749056067

><pIC50 value against TTDR01266>
6.69897000433602

$$$$

  SciTegic05161214222D

 26 28  0  0  0  0            999 V2000
    5.8917    2.5917    0.0000 O   0  0
    6.6083    2.1792    0.0000 S   0  0
    6.6072    3.0061    0.0000 O   0  0
    7.8458    0.0792    0.0000 O   0  0
    7.0208    0.0792    0.0000 S   0  0
    7.4333   -0.6353    0.0000 O   0  0
    7.4337    2.1748    0.0000 C   0  0
    6.3515    1.3913    0.0000 C   0  0
    7.0205    0.9042    0.0000 N   0  0
    7.6858    1.3905    0.0000 C   0  0  2  0  0  0
    8.4704    1.1355    0.0000 C   0  0
    8.6419    0.3286    0.0000 O   0  0
    9.0836    1.6875    0.0000 N   0  0
    9.8682    1.4325    0.0000 O   0  0
    6.3073   -0.3340    0.0000 C   0  0
    5.5929    0.0794    0.0000 C   0  0
    4.8794   -0.3331    0.0000 C   0  0
    4.8797   -1.1590    0.0000 C   0  0
    5.5996   -1.5706    0.0000 C   0  0
    6.3103   -1.1557    0.0000 C   0  0
    4.1687   -1.5734    0.0000 C   0  0
    3.4530   -1.1608    0.0000 C   0  0
    2.7400   -1.5743    0.0000 C   0  0
    2.7414   -2.4002    0.0000 C   0  0
    3.4619   -2.8109    0.0000 C   0  0
    4.1720   -2.3950    0.0000 C   0  0
  6  5  2  0
 13 14  1  0
  9  5  1  0
  5 15  1  0
  2  1  2  0
 15 16  2  0
  2  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 10  7  1  0
 19 20  2  0
 20 15  1  0
  3  2  2  0
 10 11  1  1
 21 22  2  0
  7  2  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
  5  4  2  0
 24 25  1  0
 11 13  1  0
 25 26  2  0
 26 21  1  0
 18 21  1  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDR01266>
7

$$$$

          11280715122D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    2.7125   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -2.1167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7542   -1.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2750   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750   -1.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1500   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417   -1.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292   -1.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1125   -2.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9 18  1  0     0  0
 10  1  2  0     0  0
  3 11  1  6     0  0
  4 12  1  1     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15 29  1  0     0  0
 16  9  2  0     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19  9  1  0     0  0
 20 15  1  0     0  0
 21 12  1  0     0  0
 22 25  2  0     0  0
 23 24  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 17  1  0     0  0
  6 27  1  1     0  0
 28 11  1  0     0  0
 29 31  1  0     0  0
 30 19  1  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 28  1  0     0  0
 22 20  1  0     0  0
 20 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDR01266>
9.30102999566398

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -3.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7875   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    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
  4  5  1  6     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 14  1  0     0  0
 12 10  2  0     0  0
 13 24  1  0     0  0
 14  6  1  0     0  0
 15  1  2  0     0  0
  6 16  1  1     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19 31  1  0     0  0
 20  9  1  0     0  0
 21 11  1  0     0  0
 22  2  1  0     0  0
 23 21  1  0     0  0
 24 25  1  0     0  0
 25 30  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 10  1  0     0  0
 29 16  1  0     0  0
 30 20  1  0     0  0
 31 27  1  0     0  0
 32 26  1  0     0  0
 33 12  1  0     0  0
 34 29  1  0     0  0
 35 29  1  0     0  0
 36 28  2  0     0  0
 37 36  1  0     0  0
  7 12  1  0     0  0
 33 37  2  0     0  0
 32 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.25963731050576

><pIC50 value against TTDR01266>
7.11350927482752

$$$$

  SciTegic11161115462D

 27 29  0  0  0  0            999 V2000
   15.2988    1.9580    0.0000 C   0  0
   14.5826    1.5466    0.0000 C   0  0
   14.5808    0.7252    0.0000 C   0  0
   15.2936    0.3090    0.0000 O   0  0
   16.0098    0.7204    0.0000 C   0  0
   16.0132    1.5481    0.0000 C   0  0
   16.0132    2.3707    0.0000 S   0  0
   16.4255    3.0853    0.0000 O   0  0
   15.6005    3.0851    0.0000 O   0  0
   16.7277    1.9584    0.0000 C   0  0
   16.7266    1.1310    0.0000 C   0  0
   17.4414    0.7181    0.0000 C   0  0
   18.1578    1.1315    0.0000 C   0  0
   18.1550    1.9620    0.0000 C   0  0
   17.4396    2.3711    0.0000 C   0  0
   18.8730    0.7201    0.0000 O   0  0
   14.5842    2.3704    0.0000 C   0  0
   14.5840    3.1954    0.0000 O   0  0
   13.8699    1.9577    0.0000 N   0  0
   13.1553    2.3700    0.0000 O   0  0
   19.5868    1.1337    0.0000 C   0  0
   20.2985    0.7219    0.0000 C   0  0
   21.0119    1.1348    0.0000 C   0  0
   21.0110    1.9607    0.0000 C   0  0
   20.2909    2.3719    0.0000 C   0  0
   19.5805    1.9566    0.0000 C   0  0
   21.7243    2.3753    0.0000 Cl  0  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
8.92081875395237

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 18  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 20  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 19  2  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 15  1  0     0  0
 24 22  1  0     0  0
 25 14  1  0     0  0
 26 24  1  0     0  0
 23 24  2  0     0  0
 17  9  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDR01266>
7.61978875828839

$$$$

  SciTegic08041117222D

 35 37  0  0  0  0            999 V2000
    9.4875   -4.2208    0.0000 S   0  0
    9.8944   -3.5032    0.0000 O   0  0
    9.0694   -3.5096    0.0000 O   0  0
    8.7787   -4.6375    0.0000 C   0  0
    8.0667   -5.0542    0.0000 C   0  0
    8.0667   -5.8792    0.0000 C   0  0
    8.7787   -6.2875    0.0000 O   0  0
    9.4907   -5.8792    0.0000 C   0  0
    9.4907   -5.0542    0.0000 C   0  0
    8.0583   -4.2250    0.0000 C   0  0
   10.2052   -4.6277    0.0000 C   0  0
   10.2078   -5.4511    0.0000 C   0  0
   10.9247   -5.8579    0.0000 C   0  0
   11.6369   -5.4398    0.0000 C   0  0
   11.6277   -4.6105    0.0000 C   0  0
   10.9103   -4.2075    0.0000 C   0  0
    8.0554   -3.4000    0.0000 O   0  0
    7.3453   -4.6400    0.0000 N   0  0
    6.6294   -4.2301    0.0000 O   0  0
   12.3551   -5.8457    0.0000 O   0  0
   13.0658   -5.4267    0.0000 C   0  0
   13.7840   -5.8326    0.0000 C   0  0
   14.4946   -5.4136    0.0000 C   0  0
   15.2129   -5.8195    0.0000 N   0  0
   15.9235   -5.4005    0.0000 C   0  0
   16.6417   -5.8064    0.0000 C   0  0
   15.9160   -4.5755    0.0000 O   0  0
   16.6464   -6.6302    0.0000 C   0  0
   17.3638   -7.0361    0.0000 C   0  0
   18.0755   -6.6170    0.0000 C   0  0
   18.0652   -5.7878    0.0000 C   0  0
   17.3473   -5.3857    0.0000 C   0  0
   18.7942   -7.0220    0.0000 N   0  0
   18.8029   -7.8470    0.0000 C   0  0
   19.5043   -6.6020    0.0000 C   0  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  2  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  7  8  1  0
 31 32  2  0
 32 26  1  0
 15 16  2  0
 30 33  1  0
 16 11  1  0
 33 34  1  0
  8  9  1  0
 33 35  1  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDR01266>
5.95860731484178

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    5.1125   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0167   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -2.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0167   -1.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -5.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9042   -2.8042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9500   -4.4292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3167   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.6875    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  2  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  7  1  0     0  0
 20 16  1  0     0  0
 21  9  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDR01266>
7.34678748622466

$$$$

  SciTegic08041117222D

 35 37  0  0  0  0            999 V2000
   17.6958    2.0208    0.0000 S   0  0
   18.1027    2.7385    0.0000 O   0  0
   17.2778    2.7321    0.0000 O   0  0
   16.9870    1.6042    0.0000 C   0  0
   16.2750    1.1875    0.0000 C   0  0
   16.2750    0.3625    0.0000 C   0  0
   16.9870   -0.0458    0.0000 O   0  0
   17.6990    0.3625    0.0000 C   0  0
   17.6990    1.1875    0.0000 C   0  0
   16.2667    2.0167    0.0000 C   0  0
   18.4135    1.6139    0.0000 C   0  0
   18.4162    0.7906    0.0000 C   0  0
   19.1330    0.3838    0.0000 C   0  0
   19.8452    0.8019    0.0000 C   0  0
   19.8361    1.6311    0.0000 C   0  0
   19.1187    2.0342    0.0000 C   0  0
   16.2637    2.8417    0.0000 O   0  0
   15.5537    1.6016    0.0000 N   0  0
   14.8377    2.0116    0.0000 O   0  0
   20.5634    0.3960    0.0000 O   0  0
   21.2741    0.8150    0.0000 C   0  0
   21.9923    0.4090    0.0000 C   0  0
   22.7030    0.8281    0.0000 C   0  0
   23.4212    0.4221    0.0000 C   0  0
   24.1319    0.8412    0.0000 C   0  0
   24.8501    0.4352    0.0000 C   0  0
   24.1243    1.6661    0.0000 O   0  0
   24.8548   -0.3886    0.0000 C   0  0
   25.5721   -0.7944    0.0000 C   0  0
   26.2838   -0.3753    0.0000 C   0  0
   26.2735    0.4539    0.0000 C   0  0
   25.5556    0.8560    0.0000 C   0  0
   27.0026   -0.7803    0.0000 N   0  0
   27.0112   -1.6053    0.0000 C   0  0
   27.7127   -0.3604    0.0000 C   0  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  2  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  7  8  1  0
 31 32  2  0
 32 26  1  0
 15 16  2  0
 30 33  1  0
 16 11  1  0
 33 34  1  0
  8  9  1  0
 33 35  1  0
M  END

><pIC50 value against TTDC00104>
7.45593195564972

><pIC50 value against TTDR01266>
6.85387196432176

$$$$

          11280715062D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2500   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 24  1  0     0  0
 21 32  1  0     0  0
 22 25  1  0     0  0
 23 19  1  0     0  0
 24 26  2  0     0  0
 25 21  2  0     0  0
 26 21  1  0     0  0
 27 18  1  0     0  0
 28 20  1  0     0  0
 29  8  1  0     0  0
 30 16  1  0     0  0
 31 11  1  0     0  0
 32 27  1  0     0  0
 33 30  1  0     0  0
 34 30  1  0     0  0
 35 29  2  0     0  0
 36 35  1  0     0  0
  3 11  1  0     0  0
 31 36  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.2839966563652

><pIC50 value against TTDR01266>
10

$$$$

          11280715232D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    5.6042   -3.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.2917   -2.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8500   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6917   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -1.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5167   -2.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0375   -2.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  3  2  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
  5 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDR01266>
6.09691001300806

$$$$

          11290714372D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
   11.6010   -7.4903    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5999   -8.3184    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3153   -8.7316    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0324   -8.3179    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0296   -7.4867    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3135   -7.0771    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8874   -7.0818    0.0000 N   0  3  0  0  0  0           0  0  0
   10.1723   -7.4948    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8872   -6.2560    0.0000 O   0  5  0  0  0  0           0  0  0
   13.7432   -7.0711    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7483   -8.7297    0.0000 N   0  0  3  0  0  0           0  0  0
   13.7495   -9.5555    0.0000 S   0  0  3  0  0  0           0  0  0
   13.7420  -10.3804    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5752   -9.5586    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9237   -9.5530    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4598   -7.4812    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1734   -7.0657    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5989   -6.2377    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8772   -5.8277    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1671   -6.2450    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6016   -7.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8907   -7.4764    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8931   -8.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6056   -8.7050    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3173   -8.2879    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3114   -7.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4627   -8.3156    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 12 14  2  0     0  0
  3  4  2  0     0  0
 12 15  2  0     0  0
 10 16  1  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
 17 22  2  0     0  0
  7  9  1  0     0  0
 21 18  2  0     0  0
  1  7  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 17  1  0     0  0
  5 10  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
  4 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 11 27  1  0     0  0
M  CHG  2   7   1   9  -1
M  END

><pIC50 value against TTDC00104>


><pIC50 value against TTDR01266>


$$$$

          11280715072D 1   1.00000     0.00000     0

 42 44  0     1  0            999 V2000
    8.4292   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -3.1167    0.0000 P   0  0  3  0  0  0           0  0  0
    7.0042   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -3.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    9.8542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -4.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2917   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -4.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8667   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917    1.4333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4167   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1667   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.1417    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12 19  1  0     0  0
  4 13  1  0     0  0
 14  6  2  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  6  1  0     0  0
 18  3  1  0     0  0
 19 25  1  0     0  0
 20 15  1  0     0  0
 21 27  2  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25 30  2  0     0  0
 26 29  1  0     0  0
 27 32  1  0     0  0
 28 31  2  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31 22  1  0     0  0
 32 22  2  0     0  0
 33 16  1  0     0  0
 34  8  1  0     0  0
 35  8  1  0     0  0
 36  8  1  0     0  0
 37  9  1  0     0  0
 38 16  1  0     0  0
 39 17  1  0     0  0
 40 33  1  0     0  0
 41 37  2  0     0  0
 42 41  1  0     0  0
 21 28  1  0     0  0
 19 26  2  0     0  0
 42 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.18045606445813

><pIC50 value against TTDR01266>
8.61978875828839

$$$$

  SciTegic04301217312D

 48 52  0  0  0  0            999 V2000
    6.6995   -8.0000    0.0000 C   0  0
    7.1120   -8.7145    0.0000 N   0  0
    5.9875   -6.7667    0.0000 N   0  0
    5.9875   -7.5917    0.0000 C   0  0
    7.4115   -7.5917    0.0000 C   0  0
    7.4115   -6.7667    0.0000 N   0  0
    6.6995   -6.3500    0.0000 C   0  0
    6.6995   -5.5250    0.0000 O   0  0
    5.2736   -8.0052    0.0000 O   0  0
    8.1254   -8.0052    0.0000 O   0  0
    8.3479   -9.4295    0.0000 C   0  0
    7.9372   -8.7109    0.0000 C   0  0
    6.1286   -8.6030    0.0000 C   0  0
    5.3204   -8.4072    0.0000 C   0  0
    4.7497   -9.0096    0.0000 C   0  0
    4.9864   -9.8066    0.0000 C   0  0
    5.7990   -9.9978    0.0000 C   0  0
    6.3662   -9.3940    0.0000 C   0  0
    4.4201  -10.4065    0.0000 O   0  0
    4.6564  -11.1969    0.0000 C   0  0
    4.0864  -11.7934    0.0000 C   0  0
    4.3222  -12.5831    0.0000 C   0  0
    5.1257  -12.7743    0.0000 C   0  0
    5.6930  -12.1695    0.0000 C   0  0
    5.4542  -11.3820    0.0000 C   0  0
    8.1114  -10.2247    0.0000 N   0  0
    8.7928  -10.6944    0.0000 N   0  0
    9.4502  -10.1915    0.0000 N   0  0
    9.1749   -9.4110    0.0000 C   0  0
   10.2409  -10.4269    0.0000 C   0  0
   10.4324  -11.2294    0.0000 C   0  0
   11.2231  -11.4647    0.0000 O   0  0
   11.4146  -12.2672    0.0000 C   0  0
   12.2053  -12.5026    0.0000 C   0  0
   12.3968  -13.3051    0.0000 O   0  0
   13.1875  -13.5404    0.0000 C   0  0
   13.3790  -14.3429    0.0000 C   0  0
   14.1697  -14.5783    0.0000 O   0  0
   14.3612  -15.3808    0.0000 C   0  0
   15.1519  -15.6161    0.0000 C   0  0
   15.3434  -16.4186    0.0000 O   0  0
   16.0682  -16.8122    0.0000 C   0  0
   16.0866  -17.6341    0.0000 C   0  0
   16.8110  -18.0273    0.0000 C   0  0
   17.5152  -17.5957    0.0000 C   0  0
   17.4904  -16.7668    0.0000 N   0  0
   16.7655  -16.3774    0.0000 C   0  0
   16.7389  -15.5528    0.0000 F   0  0
  2 12  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
 11 26  1  0
  1  5  1  0
  1 13  1  0
  5  6  1  0
 13 14  2  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 11  2  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  1  0
  7  8  2  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 35 36  1  0
 17 18  2  0
 36 37  1  0
 18 13  1  0
 37 38  1  0
  4  9  2  0
 38 39  1  0
 16 19  1  0
 39 40  1  0
  1  2  1  0
 40 41  1  0
 19 20  1  0
 41 42  1  0
  5 10  2  0
 42 43  2  0
 20 21  2  0
 43 44  1  0
  3  7  1  0
 44 45  2  0
 21 22  1  0
 45 46  1  0
  4  1  1  0
 46 47  2  0
 47 42  1  0
 22 23  2  0
 47 48  1  0
M  END

><pIC50 value against TTDC00104>
7.53760200210104

><pIC50 value against TTDR01266>
7.30980391997149

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.8417    0.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750    3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    0.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  2  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 13  2  0     0  0
 16 14  1  0     0  0
 17  4  1  0     0  0
 18  3  1  0     0  0
 19 23  1  0     0  0
 20 18  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 15  9  1  0     0  0
 27 30  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.09691001300806

><pIC50 value against TTDR01266>
6.52287874528034

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    7.2667   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7042   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    6.2292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -7.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2167   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.6917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 14  1  0     0  0
  4  2  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  8  2  0     0  0
  8 11  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14 21  1  0     0  0
 15 20  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 23  1  0     0  0
 21 26  1  0     0  0
 22  7  1  0     0  0
 23 11  2  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 19  2  0     0  0
 27 17  1  0     0  0
 21 25  2  0     0  0
  7 15  1  0     0  0
M  CHG  2   1   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDR01266>
8.30102999566398

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.6667   -2.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    3.9167   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8042   -2.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5042   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4792   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -1.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6667   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5292   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0917   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.2042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3792   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -4.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -1.0167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  6     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  1     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.85387196432176

><pIC50 value against TTDR01266>
6.13667713987954

$$$$

          11290715552D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    1.7471   -0.2190    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4581    0.1995    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4511    1.0244    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1621    1.4429    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7332    1.4309    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1760   -0.2070    0.0000 P   0  0  3  0  0  0           0  0  0
    3.7583   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6749    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6800   -0.8663    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0292    0.1875    0.0000 S   0  0  3  0  0  0           0  0  0
    0.3125    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6201   -0.5290    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4399    0.9030    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3142    1.4322    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4016    1.8446    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1182    1.4301    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1144    0.5989    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3980    0.1903    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8338    1.8407    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5471    1.4263    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2627    1.8369    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2623    2.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9770    3.0729    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6914    2.6585    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6865    1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9712    1.4224    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 10 13  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.0087739243075

><pIC50 value against TTDR01266>
6.58502665202918

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 54  0     0  0            999 V2000
    2.0042   -3.7875    0.0000 P   0  0  3  0  0  0           0  0  0
    0.7042   -3.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3542   -4.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -3.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3167   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3625   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9292   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3500   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0417   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -3.0375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0042   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -4.1667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5958   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8125   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -6.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 33  1  0     0  0
 30 27  1  0     0  0
 31 14  1  0     0  0
 32 16  1  0     0  0
 33 30  1  0     0  0
 34 26  1  0     0  0
 35 26  2  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 31  2  0     0  0
 41 40  1  0     0  0
 42 35  1  0     0  0
 43 34  2  0     0  0
 44 37  1  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 36  2  0     0  0
 48 46  1  0     0  0
 49 44  2  0     0  0
 50 42  2  0     0  0
 50 43  1  0     0  0
 48 45  2  0     0  0
  7 16  1  0     0  0
 49 47  1  0     0  0
 32 41  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDR01266>
8.60205999132796

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  3  7  1  1     0  0
  8 11  1  0     0  0
  9 21  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  1  2  0     0  0
 13  4  2  0     0  0
  5 14  1  1     0  0
 15  8  2  0     0  0
 16 30  1  0     0  0
 17  4  1  0     0  0
 18  8  1  0     0  0
 19 10  2  0     0  0
 20 18  1  0     0  0
 21 22  1  0     0  0
 22 28  1  0     0  0
 23  6  2  0     0  0
 24  9  1  0     0  0
 25  9  1  0     0  0
 26 23  1  0     0  0
 27 14  1  0     0  0
 28 17  1  0     0  0
 29 10  1  0     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 26  2  0     0  0
 33 19  1  0     0  0
 34 27  1  0     0  0
 35 27  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
 19 32  1  0     0  0
 37 33  2  0     0  0
 31 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22914798835786

><pIC50 value against TTDR01266>
9.52287874528034

$$$$

          11280715142D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1625   -7.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  3 12  1  1     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 29  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25  5  1  0     0  0
 26 12  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 26  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 21 19  2  0     0  0
 33 34  1  0     0  0
 28 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.02227639471115

><pIC50 value against TTDR01266>
8.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   -1.9708   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2583   -2.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2583    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5458    0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9708    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8375   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7208   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    2.4333    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.6208    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7875    2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  1     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
  7 14  1  1     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
  4  5  1  0     0  0
 29 30  1  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDR01266>
8.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.5667   -6.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -4.6125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.9125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -6.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -7.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -8.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 22  1  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  3  2  0     0  0
 14 20  1  0     0  0
 15  5  2  0     0  0
 16  7  2  0     0  0
 17  5  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 27  2  0     0  0
 23 26  1  0     0  0
 24 12  1  0     0  0
 25  7  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28 17  1  0     0  0
 21 14  2  0     0  0
 23 10  2  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDR01266>
8.61978875828839

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.6000    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  6     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 11  3  1  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDR01266>
7.26760624017703

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 29  0     0  0            999 V2000
    6.1667   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1875   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0375   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  5  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.4089353929735

><pIC50 value against TTDR01266>
8.27572413039921

$$$$

  CDK    5/12/10,14:52

 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.1542  -21.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397  -20.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108  -21.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7252  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4397  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0108  -20.2125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2963  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4292  -19.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125  -20.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1319  -19.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1324  -18.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5871  -18.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982  -18.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441  -18.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5594  -18.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728  -18.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722  -17.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522  -17.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417  -17.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750  -21.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589  -22.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661  -20.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 25  2  0  0  0  0 
  2  4  2  0  0  0  0 
 25 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  1  5  1  0  0  0  0 
  6 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  6 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 16 19  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 13  2  0  0  0  0 
 10 26  1  0  0  0  0 
  3  7  1  6  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 26 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
10.0457574905607

><pIC50 value against TTDR01266>
8.79588001734407

$$$$

          11280715152D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 25  1  0     0  0
 26 27  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.22184874961636

><pIC50 value against TTDR01266>
8

$$$$

  CDK    9/16/09,9:54

 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.1792  -16.7292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -15.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358  -16.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077  -16.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6068  -15.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936  -16.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358  -15.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417  -14.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2108  -15.4887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607  -15.4988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3242  -14.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3298  -13.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513  -13.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688  -13.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597  -14.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583  -12.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474  -11.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502  -17.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4647  -17.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358  -17.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
 11 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
  3 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 22 24  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.83863199776503

><pIC50 value against TTDR01266>
7.53461714855158

$$$$

          11280714442D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 10  1  0     0  0
 24 10  1  0     0  0
 25 10  1  0     0  0
 26 22  1  0     0  0
  7  6  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

  SciTegic11161115462D

 32 35  0  0  0  0            999 V2000
   -2.8512   -2.5961    0.0000 C   0  0
   -3.5674   -3.0076    0.0000 C   0  0
   -3.5692   -3.8290    0.0000 C   0  0
   -2.8564   -4.2452    0.0000 N   0  0
   -2.1402   -3.8337    0.0000 C   0  0
   -2.1368   -3.0061    0.0000 C   0  0
   -2.1368   -2.1835    0.0000 S   0  0
   -1.7245   -1.4689    0.0000 O   0  0
   -2.5495   -1.4691    0.0000 O   0  0
   -1.4223   -2.5958    0.0000 C   0  0
   -1.4234   -3.4232    0.0000 C   0  0
   -0.7086   -3.8360    0.0000 C   0  0
    0.0078   -3.4227    0.0000 C   0  0
    0.0050   -2.5922    0.0000 C   0  0
   -0.7104   -2.1830    0.0000 C   0  0
    0.7230   -3.8341    0.0000 O   0  0
   -3.5658   -2.1838    0.0000 C   0  0
   -3.5660   -1.3588    0.0000 O   0  0
   -4.2801   -2.5965    0.0000 N   0  0
   -4.9947   -2.1841    0.0000 O   0  0
    1.4368   -3.4204    0.0000 C   0  0
    2.1485   -3.8323    0.0000 C   0  0
    2.1409   -2.1822    0.0000 C   0  0
    1.4305   -2.5975    0.0000 C   0  0
   -2.8594   -5.0702    0.0000 C   0  0
   -2.1466   -5.4811    0.0000 C   0  0
   -1.4365   -5.9011    0.0000 C   0  0
    2.8610   -2.5934    0.0000 C   0  0
    2.8647   -3.4154    0.0000 C   0  0
    3.6476   -3.6659    0.0000 O   0  0
    4.1278   -2.9987    0.0000 C   0  0
    3.6416   -2.3360    0.0000 O   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 29  1  0
 11 12  1  0
 28 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
  8  7  2  0
 25 26  1  0
 13 14  1  0
 26 27  3  0
 28 29  2  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDR01266>
8.88605664769316

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    3.3542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7 10  1  6     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 17  1  0     0  0
 15 12  1  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  2  2  0     0  0
 19  3  2  0     0  0
 11 20  1  1     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24  9  1  0     0  0
 25 20  1  0     0  0
 26 13  1  0     0  0
 27 25  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
  4 13  1  0     0  0
 26 30  2  0     0  0
 16 15  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.05551732784983

><pIC50 value against TTDR01266>
9.46852108295774

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
    0.1557   -1.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -2.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -4.1766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -4.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.8766    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557   -0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    0.3609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8702    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    1.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1557    2.4234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2992    0.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0136   -0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    3.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    2.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587    3.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2732    4.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 17 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 16  1  0  0  0  0
 23 16  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 26 23  1  0  0  0  0
 25 24  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDR01266>
8.19382002601611

$$$$

  Mrv0541 04051115152D          

 27 27  0  0  0  0            999 V2000
    3.1865   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764   -0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363   -0.1545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0262   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    0.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8363    2.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241    0.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2144    1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    1.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946    0.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -2.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7266   -1.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    0.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -1.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5367   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    0.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7561   -1.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4042   -0.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1047    0.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 24  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4 21  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
  9 21  1  6  0  0  0
 10 22  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
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 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDR01266>
9.15490195998574

$$$$

          03140815512D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   12.7828  -16.9588    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4972  -17.3713    0.0000 C   0  0  1  0  0  0           0  0  0
   12.7828  -16.1338    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4972  -18.1963    0.0000 C   0  0  3  0  0  0           0  0  0
   14.2117  -18.6088    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7828  -18.6088    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2117  -16.9588    0.0000 N   0  0  3  0  0  0           0  0  0
   12.0682  -17.3713    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3537  -16.9588    0.0000 O   0  0  0  0  0  0           0  0  0
   14.2117  -16.1338    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9262  -17.3713    0.0000 S   0  0  3  0  0  0           0  0  0
   15.6342  -17.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6321  -18.5974    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3393  -19.0052    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0475  -18.5960    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0442  -17.7747    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3364  -17.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5140  -18.0859    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3453  -16.6606    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9262  -15.7213    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6391  -16.1386    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3531  -15.7268    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3536  -14.9009    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6340  -14.4886    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9230  -14.9027    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7629  -19.0069    0.0000 O   0  0  0  0  0  0           0  0  0
   17.7647  -19.8320    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4800  -20.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4819  -21.0680    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  4  1  6     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDR01266>
8.69897000433602

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    2.3705   -9.0008    0.0000 C   0  0
    2.3705   -9.8259    0.0000 C   0  0
    3.0826  -10.2343    0.0000 O   0  0
    3.7947   -9.8259    0.0000 C   0  0
    3.7947   -9.0008    0.0000 C   0  0
    3.0826   -8.5842    0.0000 C   0  0
    2.3431   -8.1980    0.0000 C   0  0
    1.6473   -8.6414    0.0000 N   0  0
    2.3072   -7.3738    0.0000 O   0  0
    0.9154   -8.2602    0.0000 O   0  0
    3.7915   -8.1674    0.0000 S   0  0
    4.5092   -8.5744    0.0000 C   0  0
    4.1999   -7.4507    0.0000 O   0  0
    3.2039   -7.5799    0.0000 O   0  0
    4.5119   -9.3978    0.0000 C   0  0
    5.2288   -9.8047    0.0000 C   0  0
    5.9411   -9.3864    0.0000 C   0  0
    5.9320   -8.5572    0.0000 C   0  0
    5.2145   -8.1540    0.0000 C   0  0
    6.6593   -9.7925    0.0000 O   0  0
    7.3701   -9.3733    0.0000 C   0  0
    8.0884   -9.7794    0.0000 C   0  0
    8.7988   -9.3607    0.0000 C   0  0
    9.5166   -9.7666    0.0000 C   0  0
    9.6146  -10.5853    0.0000 N   0  0
   10.4227  -10.7496    0.0000 N   0  0
   10.8286  -10.0317    0.0000 N   0  0
   10.2713   -9.4240    0.0000 N   0  0
    9.0112  -11.1437    0.0000 C   0  0
    8.2234  -10.8964    0.0000 C   0  0
    7.6174  -11.4545    0.0000 C   0  0
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    8.5900  -12.5044    0.0000 C   0  0
    9.1926  -11.9446    0.0000 C   0  0
    7.1918  -12.8203    0.0000 O   0  0
    6.4034  -12.5754    0.0000 C   0  0
    5.7972  -13.1357    0.0000 F   0  0
    6.2213  -11.7702    0.0000 F   0  0
    5.6000  -12.3583    0.0000 F   0  0
 12 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 23 24  1  0
 24 25  1  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
 20 21  1  0
  3  4  1  0
 29 30  2  0
 21 22  1  0
 30 31  1  0
  6 11  1  0
 31 32  2  0
 22 23  1  0
 32 33  1  0
  4  5  1  0
 33 34  2  0
 34 29  1  0
 25 29  1  0
 11 12  1  0
 32 35  1  0
  5  6  1  0
 35 36  1  0
 11 13  2  0
 36 37  1  0
 11 14  2  0
 36 38  1  0
  6  7  1  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.36653154442041

><pIC50 value against TTDR01266>
7.14266750356873

$$$$

          11280715072D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    3.8250   -0.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.6167    0.0000 P   0  0  3  0  0  0           0  0  0
    2.3917   -0.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5417   -1.0125    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9625    0.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2542   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.1042    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4708    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    1.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042    2.6958    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917    3.1083    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
  4 11  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 11  1  0     0  0
 17 13  1  0     0  0
 18 16  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22 14  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 18  2  0     0  0
 26 18  1  0     0  0
 27 23  2  0     0  0
 28 25  1  0     0  0
 29 26  2  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
 32 29  1  0     0  0
 32 28  2  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDR01266>
7.92081875395237

$$$$

          11280715112D 1   1.00000     0.00000     0

 51 55  0     0  0            999 V2000
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.6542   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2292   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.5917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.9417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1958   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
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 19  6  1  0     0  0
 20 11  2  0     0  0
 21  3  1  0     0  0
 22 26  1  0     0  0
 23 15  2  0     0  0
 24  2  1  0     0  0
 25 11  1  0     0  0
 26 15  1  0     0  0
 27  7  1  0     0  0
 28 22  1  0     0  0
 29 19  1  0     0  0
 30 34  1  0     0  0
 31 27  1  0     0  0
 32 14  1  0     0  0
 33 16  1  0     0  0
 34 31  1  0     0  0
 35 28  2  0     0  0
 36 28  1  0     0  0
 37 29  2  0     0  0
 38 29  1  0     0  0
 39 30  1  0     0  0
 40 30  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 38  2  0     0  0
 44 39  2  0     0  0
 45 40  1  0     0  0
 46 35  1  0     0  0
 47 36  2  0     0  0
 48 37  1  0     0  0
 49 47  1  0     0  0
 50 45  2  0     0  0
 51 43  1  0     0  0
 16 10  1  0     0  0
 42 33  2  0     0  0
 44 50  1  0     0  0
 51 48  2  0     0  0
 49 46  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDR01266>
8.34678748622466

$$$$

          11280714442D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7250   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 12  1  0     0  0
  3  7  1  6     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  6  1  0     0  0
 14  5  2  0     0  0
 15  7  2  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 22  2  0     0  0
 20 13  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23 16  1  0     0  0
 24 19  1  0     0  0
 25 20  2  0     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
 30 28  1  0     0  0
 19 21  1  0     0  0
  6  5  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.16749108729376

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

          11280715232D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    5.1000   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9375   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18  8  1  0     0  0
 19 17  1  0     0  0
 20 18  1  0     0  0
 21 18  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07572071393812

><pIC50 value against TTDR01266>
7.02227639471115

$$$$

  SciTegic01161211212D

 34 37  0  0  0  0            999 V2000
    1.1593  -10.8924    0.0000 C   0  0
    0.4421  -11.3011    0.0000 C   0  0
    0.4374  -12.1220    0.0000 C   0  0
    1.1483  -12.5405    0.0000 N   0  0
    1.8719  -11.3047    0.0000 C   0  0
    0.4444  -10.4824    0.0000 S   0  0
    1.8746  -10.4783    0.0000 C   0  0
    1.8765  -12.1297    0.0000 C   0  0
   -0.2694  -10.8974    0.0000 C   0  0
   -0.9837  -10.4827    0.0000 C   0  0
   -1.6971  -10.8970    0.0000 C   0  0
   -1.6951  -11.7236    0.0000 C   0  0
   -0.9738  -12.1341    0.0000 C   0  0
   -0.2634  -11.7175    0.0000 C   0  0
    0.0250   -9.7623    0.0000 O   0  0
    0.8507   -9.7623    0.0000 O   0  0
   -2.4084  -12.1395    0.0000 O   0  0
   -3.1252  -11.7297    0.0000 C   0  0
   -3.1236  -10.9062    0.0000 C   0  0
   -3.8396  -10.4964    0.0000 C   0  0
   -4.5539  -10.9124    0.0000 C   0  0
   -4.5477  -11.7424    0.0000 C   0  0
   -3.8311  -12.1483    0.0000 C   0  0
   -5.2712  -10.5035    0.0000 Cl  0  0
    2.5901  -10.8903    0.0000 N   0  0
    1.8736   -9.6526    0.0000 O   0  0
    3.3047  -10.4766    0.0000 O   0  0
    1.1405  -13.3661    0.0000 C   0  0
    1.8518  -13.7856    0.0000 C   0  0
    1.8411  -14.6091    0.0000 C   0  0
    2.5515  -15.0283    0.0000 C   0  0
    3.2714  -14.6221    0.0000 C   0  0
    3.2764  -13.7922    0.0000 C   0  0
    2.5653  -13.3765    0.0000 C   0  0
  1  5  1  0
 12 17  1  0
  2  3  1  0
 17 18  1  0
  6  9  1  0
 18 19  2  0
  3  4  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
  4  8  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  8  5  1  0
 21 24  1  0
 11 12  2  0
  7 25  1  0
  1  2  1  0
  7 26  2  0
 12 13  1  0
 25 27  1  0
  6  1  1  0
  4 28  1  0
 13 14  2  0
 28 29  1  0
 14  9  1  0
 29 30  2  0
 30 31  1  0
  6 15  2  0
 31 32  2  0
  1  7  1  0
 32 33  1  0
  6 16  2  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDR01266>
9

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
   17.2696  -11.7378    0.0000 C   0  0
   16.5534  -12.1492    0.0000 C   0  0
   16.5517  -12.9706    0.0000 C   0  0
   17.2644  -13.3868    0.0000 O   0  0
   17.9806  -12.9754    0.0000 C   0  0
   17.9840  -12.1478    0.0000 C   0  0
   17.9840  -11.3251    0.0000 S   0  0
   18.3963  -10.6106    0.0000 O   0  0
   17.5713  -10.6108    0.0000 O   0  0
   18.6986  -11.7375    0.0000 C   0  0
   18.6974  -12.5648    0.0000 C   0  0
   19.4122  -12.9777    0.0000 C   0  0
   20.1287  -12.5644    0.0000 C   0  0
   20.1258  -11.7338    0.0000 C   0  0
   19.4104  -11.3247    0.0000 C   0  0
   20.8438  -12.9757    0.0000 O   0  0
   16.5551  -11.3255    0.0000 C   0  0
   16.5549  -10.5005    0.0000 O   0  0
   15.8407  -11.7381    0.0000 N   0  0
   15.1261  -11.3258    0.0000 O   0  0
   21.5576  -12.5621    0.0000 C   0  0
   22.2694  -12.9739    0.0000 C   0  0
   22.9827  -12.5610    0.0000 C   0  0
   22.9819  -11.7351    0.0000 C   0  0
   22.2617  -11.3239    0.0000 C   0  0
   21.5513  -11.7392    0.0000 C   0  0
   23.6951  -11.3205    0.0000 S   0  0
   24.4108  -11.7310    0.0000 C   0  0
   25.1241  -11.3164    0.0000 F   0  0
   24.4132  -12.5560    0.0000 F   0  0
   25.1208  -12.1417    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDR01266>
9.39794000867204

$$$$

          11280715092D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    2.0167   -1.1167    0.0000 S   0  0  3  0  0  0           0  0  0
    1.4375   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9167   -1.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3917   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3917   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9125   -1.8667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5917   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042    0.8708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3792   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 15  2  0     0  0
  9  8  1  0     0  0
 10 25  1  0     0  0
 11  4  2  0     0  0
 12  3  1  0     0  0
 13  5  1  0     0  0
 14  5  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17  9  2  0     0  0
 18  9  1  0     0  0
 19  4  1  0     0  0
 20 21  1  0     0  0
 21 18  2  0     0  0
 22 17  1  0     0  0
 23 20  1  0     0  0
 24 26  1  0     0  0
 25 27  1  0     0  0
 26 12  1  0     0  0
 27 12  1  0     0  0
 28 23  1  0     0  0
  8 16  1  0     0  0
 24 10  1  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDR01266>
7.51999305704285

$$$$

          02060813482D 1   1.00000     0.00000     0

 19 19  0     0  0            999 V2000
   11.9813   -9.0405    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6991   -9.4509    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4115   -9.0347    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4072   -8.2080    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6847   -7.7994    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9752   -8.2180    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2696   -9.4568    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5561   -9.8754    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8527   -8.7453    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6885  -10.1670    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8392   -9.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5620  -10.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1279   -9.8855    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4110   -9.4782    0.0000 S   0  0  0  0  0  0           0  0  0
   14.1184   -7.7907    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8354   -8.1980    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5465   -7.7806    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2587   -7.3631    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9708   -6.9466    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  1  0     0  0
  7 10  2  0     0  0
  2  3  1  0     0  0
  8 11  1  0     0  0
  5  6  2  0     0  0
  8 12  1  0     0  0
  6  1  1  0     0  0
 11 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  1  7  1  0     0  0
  4 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  3  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.24412514432751

><pIC50 value against TTDR01266>
6.69897000433602

$$$$

          11280714442D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0792   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  5  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 24  1  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 23  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.46852108295774

><pIC50 value against TTDR01266>
6.99139982823808

$$$$

  SciTegic01161211243D

 30 31  0  0  0  0            999 V2000
   -4.3063   -0.3113    0.0000 C   0  0
   -4.3102    0.5137    0.0000 S   0  0
   -4.3177    1.3430    0.0000 N   0  0
   -3.4852    0.5194    0.0000 O   0  0
   -5.1351    0.5037    0.0000 O   0  0
   -3.6070    1.7621    0.0000 C   0  0
   -2.8888    1.3561    0.0000 C   0  0
   -2.1782    1.7751    0.0000 N   0  0
   -2.8812    0.5311    0.0000 O   0  0
   -1.4598    1.3693    0.0000 O   0  0
   -5.0360    1.7490    0.0000 O   0  0
   -5.0436    2.5739    0.0000 C   0  0
   -5.7618    2.9800    0.0000 C   0  0
   -4.3329    2.9930    0.0000 C   0  0
   -4.9672   -0.8014    0.0000 C   0  0
   -4.7085   -1.5850    0.0000 C   0  0
   -3.8834   -1.5810    0.0000 C   0  0
   -3.6322   -0.7953    0.0000 S   0  0
   -3.3953   -2.2463    0.0000 C   0  0
   -2.8143   -2.8280    0.0000 C   0  0
   -2.2323   -3.4103    0.0000 C   0  0
   -2.4482   -4.2057    0.0000 C   0  0
   -1.8669   -4.7875    0.0000 C   0  0
   -1.0708   -4.5746    0.0000 C   0  0
   -0.8592   -3.7747    0.0000 C   0  0
   -1.4420   -3.1963    0.0000 C   0  0
   -0.4865   -5.1574    0.0000 C   0  0
   -0.6991   -5.9545    0.0000 C   0  0
   -0.1148   -6.5372    0.0000 C   0  0
   -0.3274   -7.3343    0.0000 C   0  0
  7  8  1  0
  7  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  2  5  2  0
 17 19  1  0
  8 10  1  0
 19 20  3  0
  2  3  1  0
 20 21  1  0
  3 11  1  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  1  2  1  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
 26 21  1  0
  6  7  1  0
 24 27  1  0
 12 14  1  0
 27 28  1  0
  1 15  2  0
 28 29  1  0
  2  4  2  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
6.44369749923271

><pIC50 value against TTDR01266>
5.11918640771921

$$$$

          11280715132D 1   1.00000     0.00000     0

 21 21  0     0  0            999 V2000
    4.7292    0.0000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0125   -0.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3042    0.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3125    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6000   -1.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542    1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7542    3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 19  1  0     0  0
  9  8  3  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 15  1  0     0  0
 15 13  2  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18  2  1  0     0  0
 19 20  1  0     0  0
 20 14  1  0     0  0
 21  9  1  0     0  0
 16 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.56863623584101

><pIC50 value against TTDR01266>
7.36653154442041

$$$$

  SciTegic08041117222D

 35 38  0  0  0  0            999 V2000
    8.7583    1.5583    0.0000 C   0  0
    8.7583    0.7333    0.0000 C   0  0
    9.4704    0.3250    0.0000 O   0  0
   10.1824    0.7333    0.0000 C   0  0
   10.1824    1.5583    0.0000 C   0  0
    9.4704    1.9750    0.0000 C   0  0
    8.7309    2.3610    0.0000 C   0  0
    8.0351    1.9178    0.0000 N   0  0
    8.6950    3.1852    0.0000 O   0  0
    7.3033    2.2988    0.0000 O   0  0
   10.1792    2.3917    0.0000 S   0  0
   10.8968    1.9848    0.0000 C   0  0
   10.5875    3.1083    0.0000 O   0  0
    9.5917    2.9792    0.0000 O   0  0
   10.8995    1.1614    0.0000 C   0  0
   11.6163    0.7546    0.0000 C   0  0
   12.3285    1.1727    0.0000 C   0  0
   12.3194    2.0020    0.0000 C   0  0
   11.6020    2.4050    0.0000 C   0  0
   13.0468    0.7668    0.0000 N   0  0
   13.0513   -0.0593    0.0000 C   0  0
   13.7654   -0.4652    0.0000 C   0  0
   14.4786   -0.0496    0.0000 N   0  0
   14.4730    0.7763    0.0000 C   0  0
   13.7543    1.1867    0.0000 C   0  0
   15.1952   -0.4583    0.0000 C   0  0
   15.1997   -1.2833    0.0000 C   0  0
   15.9075   -0.0420    0.0000 O   0  0
   14.4888   -1.6960    0.0000 C   0  0
   14.4929   -2.5202    0.0000 C   0  0
   15.2101   -2.9297    0.0000 C   0  0
   15.9247   -2.5089    0.0000 C   0  0
   15.9171   -1.6860    0.0000 C   0  0
   15.2157   -3.7547    0.0000 O   0  0
   14.5040   -4.1719    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
 20 21  1  0
  8 10  1  0
  3  4  1  0
  6 11  1  0
  4  5  1  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  5  6  1  0
 23 26  1  0
 11 13  2  0
 26 27  1  0
 26 28  2  0
 11 14  2  0
 27 29  2  0
  6  7  1  0
 29 30  1  0
 12 15  2  0
 30 31  2  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 32 33  2  0
 33 27  1  0
  7  8  1  0
 31 34  1  0
 16 17  2  0
 34 35  1  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDR01266>
5.92081875395237

$$$$

  SciTegic11161115462D

 33 36  0  0  0  0            999 V2000
    6.8576   -3.1255    0.0000 C   0  0
    6.1414   -3.5370    0.0000 C   0  0
    6.1397   -4.3584    0.0000 C   0  0
    6.8524   -4.7747    0.0000 N   0  0
    7.5687   -4.3632    0.0000 C   0  0
    7.5721   -3.5356    0.0000 C   0  0
    7.5721   -2.7128    0.0000 S   0  0
    7.9844   -1.9983    0.0000 O   0  0
    7.1594   -1.9985    0.0000 O   0  0
    8.2867   -3.1252    0.0000 C   0  0
    8.2855   -3.9526    0.0000 C   0  0
    9.0004   -4.3655    0.0000 C   0  0
    9.7170   -3.9522    0.0000 C   0  0
    9.7141   -3.1215    0.0000 C   0  0
    8.9986   -2.7124    0.0000 C   0  0
   10.4321   -4.3635    0.0000 O   0  0
    6.1431   -2.7132    0.0000 C   0  0
    6.1429   -1.8881    0.0000 O   0  0
    5.4286   -3.1258    0.0000 N   0  0
    4.7140   -2.7135    0.0000 O   0  0
   11.1460   -3.9499    0.0000 C   0  0
   11.8578   -4.3617    0.0000 C   0  0
   11.8501   -2.7116    0.0000 C   0  0
   11.1397   -3.1269    0.0000 C   0  0
    6.8495   -5.5997    0.0000 C   0  0
    7.5624   -6.0108    0.0000 C   0  0
   12.5704   -3.1228    0.0000 C   0  0
   12.5741   -3.9449    0.0000 C   0  0
   13.3569   -4.1954    0.0000 O   0  0
   13.8373   -3.5282    0.0000 C   0  0
   13.3509   -2.8654    0.0000 O   0  0
    7.5629   -6.8358    0.0000 O   0  0
    8.2776   -7.2480    0.0000 C   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 28  1  0
 11 12  1  0
 27 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
  8  7  2  0
 25 26  1  0
 27 28  2  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 16  1  0
 26 32  1  0
 10  7  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
9.60205999132796

><pIC50 value against TTDR01266>
8.92081875395237

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.7000   -6.7375    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -6.4375    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2042   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -8.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2500   -4.6500    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6667   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -6.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -7.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -8.0542    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7625   -4.9500    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1875   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -8.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2500   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -6.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500   -5.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7292   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2417   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  4  1  0     0  0
  6 11  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11 20  1  0     0  0
 12  5  1  0     0  0
 13  6  1  0     0  0
 14  3  1  0     0  0
 15  5  2  0     0  0
 16  6  2  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 24  1  0     0  0
 20 25  2  0     0  0
 21 14  1  0     0  0
 22  2  1  0     0  0
 23  4  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 23 28  2  0     0  0
 19 11  2  0     0  0
M  CHG  4   5   1   6   1  12  -1  13  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDR01266>
7.88605664769316

$$$$

          11280715122D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    4.4667   -3.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    8.0375   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0792   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0500   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -1.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1542   -4.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.0292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -4.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.4667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -3.0875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.3167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.0458    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  3  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  9  1  0     0  0
 12 18  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  2  1  0     0  0
 18 13  1  0     0  0
 19  9  1  0     0  0
 20 11  2  0     0  0
 21 12  2  0     0  0
 22  8  1  0     0  0
 23 17  2  0     0  0
 24 14  1  0     0  0
 25 17  1  0     0  0
 26 19  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 29 18  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 27 24  2  0     0  0
 34 33  2  0     0  0
 10  8  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5

><pIC50 value against TTDR01266>
5.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    4.1917   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8542   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6667   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2917   -7.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5000   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2250   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2625   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6667   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6250   -6.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2417   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -6.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -7.8792    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  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  7  1  0     0  0
 13 26  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 21  1  0     0  0
 17  2  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 28  1  0     0  0
 26 29  2  0     0  0
 27 19  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 24  1  0     0  0
 31  7  2  0     0  0
 32 31  1  0     0  0
 33 32  2  0     0  0
 34 17  1  0     0  0
 35 17  2  0     0  0
 36 35  1  0     0  0
 37 34  2  0     0  0
 38 36  2  0     0  0
 21 33  1  0     0  0
 25 13  2  0     0  0
 38 37  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDR01266>
9

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.0500   -7.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5167   -7.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5167   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -4.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0042   -6.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5667   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -8.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -7.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -4.9167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.0917   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0500   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0042   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -6.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5667   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0500   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6000   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -8.8292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4292   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 25  1  0     0  0
 21 24  2  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 19  2  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 17  1  0     0  0
 27 23  2  0     0  0
 21 10  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDR01266>
8.39794000867204

$$$$

          11280715122D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.8500   -3.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8500   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167   -3.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1292   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1792   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -1.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2667   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -1.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8417   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9875   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542   -4.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11 15  1  0     0  0
 12  1  1  0     0  0
 13 11  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 13  1  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 15  1  0     0  0
 23 12  1  0     0  0
 24  7  1  0     0  0
 25 22  1  0     0  0
 26 12  2  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 23  2  0     0  0
 30 25  1  0     0  0
 31 25  2  0     0  0
 32 26  1  0     0  0
 33 32  2  0     0  0
 34 31  1  0     0  0
 35 30  2  0     0  0
 36 34  2  0     0  0
 33 29  1  0     0  0
 35 36  1  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.09691001300806

><pIC50 value against TTDR01266>
5.22184874961636

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    9.2250   -2.9750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -2.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0375   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.2042    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.3000   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0792   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6500   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5042   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6292   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.3542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 17  1  0     0  0
 10  3  1  0     0  0
 11 15  3  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  1  1  0     0  0
 15 21  1  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  7  2  0     0  0
 19 16  2  0     0  0
 20 16  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
  8 24  1  6     0  0
 25 14  2  0     0  0
 26 14  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  8 30  1  1     0  0
 28 29  2  0     0  0
  2  9  2  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.61978875828839

><pIC50 value against TTDR01266>
6.65757731917779

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.0875   -7.6417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5667   -7.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.6167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0417   -6.4292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6125   -7.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -8.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.9167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1292   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -6.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -6.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -5.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -8.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4792   -5.5250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 25  1  0     0  0
 21 24  2  0     0  0
 22 15  1  0     0  0
 23 26  1  0     0  0
 24 22  1  0     0  0
 25 22  2  0     0  0
 26 19  2  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 17  1  0     0  0
 27 23  2  0     0  0
 21 10  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDR01266>
8.30102999566398

$$$$

          11280715092D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    4.7792    0.6083    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2000    0.7583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6542   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    0.4583    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6625   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1542    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292    1.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292    0.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1750   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -0.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1375   -2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8750    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667    2.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -2.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0417    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -3.1375    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 14  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 20  1  0     0  0
 14 21  1  0     0  0
 15 22  1  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 16  1  0     0  0
 25 16  2  0     0  0
 26  6  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 10  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 31  1  0     0  0
 23 15  2  0     0  0
 13  5  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.5667   -6.7250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.4250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -4.6125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -4.9125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -6.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -8.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -5.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6000   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -8.8375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 20  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12 14  1  0     0  0
 13  3  2  0     0  0
 14 22  1  0     0  0
 15  5  2  0     0  0
 16 12  2  0     0  0
 17  5  1  0     0  0
 18  6  1  0     0  0
 19  6  2  0     0  0
 20 27  2  0     0  0
 21 26  1  0     0  0
 22 24  2  0     0  0
 23 11  1  0     0  0
 24 19  1  0     0  0
 25 18  2  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 17  1  0     0  0
 29 12  1  0     0  0
 25 22  1  0     0  0
 21  9  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

  SciTegic04021211102D

 28 30  0  0  0  0            999 V2000
   10.5007    0.5597    0.0000 O   0  0
   11.3008    0.3440    0.0000 S   0  0
   11.0854    1.1454    0.0000 O   0  0
   10.5919   -0.8954    0.0000 C   0  0  2  0  0  0
   10.5919   -1.7204    0.0000 C   0  0
   11.3045   -2.1309    0.0000 N   0  0
   12.0128   -1.7204    0.0000 C   0  0
   12.0128   -0.8954    0.0000 C   0  0
   11.3045   -0.4809    0.0000 N   0  0
    9.8775   -2.1360    0.0000 O   0  0
   12.7273   -2.1360    0.0000 O   0  0
   11.3045   -2.9558    0.0000 O   0  0
    9.8757   -0.4871    0.0000 C   0  0
    9.8733    0.3379    0.0000 C   0  0
    9.1620   -0.8996    0.0000 C   0  0
   12.0099    0.7618    0.0000 C   0  0
   12.7253    0.3478    0.0000 C   0  0
   13.4380    0.7649    0.0000 C   0  0
   13.4347    1.5908    0.0000 C   0  0
   12.7129    1.9978    0.0000 C   0  0
   12.0032    1.5825    0.0000 C   0  0
   14.1474    2.0053    0.0000 O   0  0
   14.8647    1.5990    0.0000 C   0  0
   14.8680    0.7742    0.0000 C   0  0
   15.5845    0.3638    0.0000 C   0  0
   16.2981    0.7825    0.0000 C   0  0
   16.2907    1.6117    0.0000 C   0  0
   15.5736    2.0142    0.0000 C   0  0
  5  6  1  0
 13 15  1  0
  9  2  1  0
  6  7  1  0
  2 16  1  0
  7  8  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  5 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
 21 16  1  0
  7 11  2  0
 19 22  1  0
 22 23  1  0
  6 12  1  0
 23 24  2  0
  2  1  2  0
 24 25  1  0
  4 13  1  1
 25 26  2  0
  4  9  1  0
 26 27  1  0
 13 14  1  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDR01266>
7.67778070526608

$$$$

  SciTegic11161115462D

 26 28  0  0  0  0            999 V2000
   -2.8304    1.8247    0.0000 C   0  0
   -3.5466    1.4133    0.0000 C   0  0
   -3.5483    0.5919    0.0000 C   0  0
   -2.8356    0.1757    0.0000 O   0  0
   -2.1194    0.5871    0.0000 C   0  0
   -2.1160    1.4147    0.0000 C   0  0
   -2.1160    2.2374    0.0000 S   0  0
   -1.7037    2.9519    0.0000 O   0  0
   -2.5287    2.9517    0.0000 O   0  0
   -1.4014    1.8250    0.0000 C   0  0
   -1.4026    0.9977    0.0000 C   0  0
   -0.6878    0.5848    0.0000 C   0  0
    0.0287    0.9981    0.0000 C   0  0
    0.0258    1.8287    0.0000 C   0  0
   -0.6896    2.2378    0.0000 C   0  0
    0.7438    0.5868    0.0000 O   0  0
   -3.5449    2.2370    0.0000 C   0  0
   -3.5451    3.0620    0.0000 O   0  0
   -4.2593    1.8244    0.0000 N   0  0
   -4.9739    2.2367    0.0000 O   0  0
    1.4576    1.0004    0.0000 C   0  0
    2.1694    0.5886    0.0000 C   0  0
    2.8827    1.0015    0.0000 C   0  0
    2.8819    1.8274    0.0000 C   0  0
    2.1617    2.2386    0.0000 C   0  0
    1.4513    1.8233    0.0000 C   0  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
9.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5250   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1625   -7.4417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  3 12  1  1     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 18  1  0     0  0
 22 15  1  0     0  0
 23  5  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
 26 12  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 29  1  0     0  0
 20 18  2  0     0  0
 32 31  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDR01266>
8.39794000867204

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    9.2250   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 19  2  0     0  0
  8 22  1  6     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
  8 29  1  1     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDR01266>
6.52287874528034

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    4.9792   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2542   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -1.4125    0.0000 S   0  0  0  0  0  0           0  0  0
    9.9875   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22  1  1  0     0  0
 23 25  1  0     0  0
 24 13  1  0     0  0
 25  9  1  0     0  0
 26 21  1  0     0  0
 27 26  1  0     0  0
 28 31  1  0     0  0
 29  5  1  0     0  0
 30 14  1  0     0  0
 31 23  1  0     0  0
 32 16  1  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 36 28  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 33  2  0     0  0
 43 39  2  0     0  0
 44 41  1  0     0  0
 44 40  2  0     0  0
 16  7  1  0     0  0
 43 42  1  0     0  0
 38 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDR01266>
9.30102999566398

$$$$

          11280715152D 1   1.00000     0.00000     0

 15 15  0     0  0            999 V2000
    3.4292   -3.1000    0.0000 P   0  0  3  0  0  0           0  0  0
    4.1167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -2.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -2.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4167   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14 15  1  0     0  0
 15 12  1  0     0  0
 13 14  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6

><pIC50 value against TTDR01266>
5.39794000867204

$$$$

          11280715122D 1   1.00000     0.00000     0

 49 53  0     0  0            999 V2000
    4.7917   -2.6875    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -2.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21  6  1  0     0  0
 22 13  2  0     0  0
 23  7  1  0     0  0
 24  1  1  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 23  1  0     0  0
 28 18  1  0     0  0
 29 26  1  0     0  0
 30 27  1  0     0  0
 31 14  1  0     0  0
 32 16  1  0     0  0
 33 28  1  0     0  0
 34 28  2  0     0  0
 35 30  2  0     0  0
 36 30  1  0     0  0
 37 29  2  0     0  0
 38 29  1  0     0  0
 39 31  2  0     0  0
 40 39  1  0     0  0
 41 34  1  0     0  0
 42 35  1  0     0  0
 43 36  2  0     0  0
 44 37  1  0     0  0
 45 38  2  0     0  0
 46 33  2  0     0  0
 47 45  1  0     0  0
 48 41  2  0     0  0
 49 43  1  0     0  0
 48 46  1  0     0  0
 47 44  2  0     0  0
 16  8  1  0     0  0
 49 42  2  0     0  0
 40 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.56066730616974

><pIC50 value against TTDR01266>
7.34678748622466

$$$$

          11280715092D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.0542   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4750   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9542   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9375   -4.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -0.4625    0.0000 S   0  0  0  0  0  0           0  0  0
    8.6917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4875   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 27  1  0     0  0
 29 24  2  0     0  0
 30 23  1  0     0  0
 31 34  1  0     0  0
 32 28  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 30 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDR01266>
8.74472749489669

$$$$

          11280714452D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    4.6000   -2.6375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6000   -3.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8792   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6000   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8000   -2.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8792   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917    0.2583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0167   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 19  1  0     0  0
  6  1  1  0     0  0
  7  5  3  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12  4  2  0     0  0
 13  6  1  0     0  0
 14  6  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  3  1  0     0  0
 20  7  1  0     0  0
 21  4  1  0     0  0
 22 23  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 22  1  0     0  0
 26 20  2  0     0  0
 27 20  1  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
 16 10  1  0     0  0
 24 22  2  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDR01266>
8.0268721464003

$$$$

          11280715292D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    4.5875   -2.9000    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5875   -3.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5292   -4.8500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1000   -3.8500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0750   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5292   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9792   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8792   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6917   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -0.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -0.1917    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  4  1  0     0  0
  4  6  1  6     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  2  0     0  0
 11  3  2  0     0  0
 12  6  2  0     0  0
 13  6  1  0     0  0
 14 20  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20 15  1  0     0  0
 21 23  2  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 25  1  0     0  0
 22 21  1  0     0  0
 14  3  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.10790539730952

><pIC50 value against TTDR01266>
8.61978875828839

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
   -0.3437   -1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -3.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -3.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -2.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.9510    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4813   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1687   -0.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437   -0.1260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    0.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3437    1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    0.2865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0853   -0.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    0.2865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853   -0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0853    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7997    1.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  8  7  2  0  0  0  0
  7  9  1  1  0  0  0
  7 10  1  6  0  0  0
 11 10  1  0  0  0  0
 18 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 18  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.87614835903291

><pIC50 value against TTDR01266>
8.27572413039921

$$$$

          11280715072D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
   -1.9708   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    0.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2583   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458    0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6000    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9708    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3375   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1667   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292    0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2708   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667    2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6875   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  1     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  4  1  0     0  0
 13 11  1  0     0  0
 14  3  2  0     0  0
 15  2  2  0     0  0
 11 16  1  1     0  0
 17  6  2  0     0  0
 10 18  1  1     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25 21  1  0     0  0
 26 18  1  0     0  0
 27 16  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 22  1  0     0  0
 31 26  1  0     0  0
 32 26  1  0     0  0
 33 24  2  0     0  0
 34 23  2  0     0  0
  7  8  2  0     0  0
 34 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDR01266>
9.30102999566398

$$$$

  CDK    9/16/09,9:57

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.4363  -23.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351  -24.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499  -25.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665  -24.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636  -23.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1481  -23.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5735  -23.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899  -23.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0024  -23.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9997  -22.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2786  -22.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690  -22.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7121  -22.1975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7079  -21.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4204  -20.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1728  -21.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995  -20.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3055  -19.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175  -20.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5287  -19.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7106  -19.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3509  -22.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7706  -19.9499    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.9514  -21.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5409  -22.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202  -25.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0001  -25.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291  -25.8161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132  -24.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9922  -26.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2737  -26.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379  -26.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646  -27.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026  -26.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947  -27.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211  -26.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 10  2  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 18  1  0  0  0  0 
 11 12  2  0  0  0  0 
 16 24  1  0  0  0  0 
 12  7  1  0  0  0  0 
 21 25  1  0  0  0  0 
  5  7  1  0  0  0  0 
 20 26  1  0  0  0  0 
  6  1  1  0  0  0  0 
 26 27  1  0  0  0  0 
 10 13  1  0  0  0  0 
  2 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  3  4  2  0  0  0  0 
 28 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 33  1  0  0  0  0 
  7  8  2  0  0  0  0 
 33 34  1  0  0  0  0 
 33 35  2  0  0  0  0 
 16 19  1  0  0  0  0 
 32 36  1  6  0  0  0 
 18 17  1  0  0  0  0 
 36 37  1  0  0  0  0 
 17 15  1  0  0  0  0 
 36 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.86966623150499

><pIC50 value against TTDR01266>
7.3767507096021

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
  5 12  1  1     0  0
  6 13  1  1     0  0
 14 22  1  0     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 21 26  1  0     0  0
 22 27  2  0     0  0
  8 23  1  1     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 20  1  0     0  0
 29 20  1  0     0  0
 30 25  2  0     0  0
 31 24  1  0     0  0
 32 30  1  0     0  0
 21 14  2  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDR01266>
9.15490195998574

$$$$

          11280714442D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  6  2  0     0  0
 13  8  2  0     0  0
 14  4  1  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
  7  6  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.27572413039921

><pIC50 value against TTDR01266>
8.20065945054642

$$$$

  SciTegic01161211243D

 26 27  0  0  0  0            999 V2000
   11.3505   -1.6863    0.0000 C   0  0
   11.3466   -0.8613    0.0000 S   0  0
   11.3390   -0.0321    0.0000 N   0  0
   12.1716   -0.8556    0.0000 O   0  0
   10.5217   -0.8713    0.0000 O   0  0
   12.0497    0.3870    0.0000 C   0  0
   12.7679   -0.0190    0.0000 C   0  0
   13.4786    0.4001    0.0000 N   0  0
   12.7755   -0.8439    0.0000 O   0  0
   14.1968   -0.0058    0.0000 O   0  0
   10.6208    0.3739    0.0000 O   0  0
   10.6132    1.1988    0.0000 C   0  0
    9.8950    1.6048    0.0000 C   0  0
   11.3239    1.6179    0.0000 C   0  0
   10.6898   -2.1763    0.0000 C   0  0
   10.9483   -2.9598    0.0000 C   0  0
   11.7734   -2.9559    0.0000 C   0  0
   12.0245   -2.1702    0.0000 S   0  0
   12.2614   -3.6210    0.0000 C   0  0
   11.9256   -4.3755    0.0000 C   0  0
   12.4129   -5.0403    0.0000 C   0  0
   13.2339   -4.9505    0.0000 C   0  0
   13.5652   -4.1902    0.0000 C   0  0
   13.0758   -3.5286    0.0000 C   0  0
   13.7229   -5.6149    0.0000 C   0  0
   13.3919   -6.3706    0.0000 C   0  0
  6  7  1  0
 12 14  1  0
  1 15  2  0
  2  4  2  0
  7  8  1  0
  7  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  2  5  2  0
 17 19  1  0
  8 10  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  3 11  1  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
 22 25  1  0
 12 13  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00104>
7.2518119729938

><pIC50 value against TTDR01266>
6.85387196432176

$$$$

  CDK    9/16/09,9:54

 26 27  0  0  0  0  0  0  0  0999 V2000
   11.6958   -9.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1248   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4103   -8.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392   -9.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5537   -9.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2682   -9.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9827   -9.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2682   -8.7583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9814   -9.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8392   -8.7583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8333   -7.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642   -8.7554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0143   -8.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5508   -7.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452   -6.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8237   -6.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1062   -6.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1153   -7.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8167   -5.4477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5276   -5.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2439   -5.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9543   -5.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9478   -4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2248   -3.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5173   -4.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.92081875395237

><pIC50 value against TTDR01266>
8.43179827593301

$$$$

          11280715152D 1   1.00000     0.00000     0

 36 39  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10  5  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
  3 13  1  1     0  0
 14  4  2  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17 10  1  0     0  0
 18  5  1  0     0  0
 19 16  1  0     0  0
 20  6  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 13  1  0     0  0
 24 10  1  0     0  0
 25 18  2  0     0  0
 26 25  1  0     0  0
 27 17  1  0     0  0
 28 23  1  0     0  0
 29 23  1  0     0  0
 30 22  1  0     0  0
 31 21  1  0     0  0
 32 24  2  0     0  0
 33 32  1  0     0  0
 34 29  1  0     0  0
 35 28  1  0     0  0
 36 30  1  0     0  0
 17 26  2  0     0  0
 33 27  2  0     0  0
 34 35  1  0     0  0
 31 36  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDR01266>
8.39794000867204

$$$$

          11280715302D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    6.8042   -7.0875    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8042   -7.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1375   -8.3917    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3542   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -9.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792   -7.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -7.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -8.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5125   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -8.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -3.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042   -9.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -9.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -9.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -9.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14 16  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22 18  1  0     0  0
 23 13  1  0     0  0
 24 23  1  0     0  0
 14 15  2  0     0  0
 24 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDR01266>
8.72124639904717

$$$$

  SciTegic04301217312D

 35 39  0  0  0  0            999 V2000
    7.0169  -13.2179    0.0000 C   0  0
    7.7373  -13.6183    0.0000 N   0  0
    7.7528  -14.4425    0.0000 C   0  0
    7.0447  -14.8687    0.0000 C   0  0
    6.3214  -14.4653    0.0000 C   0  0
    6.3091  -13.6385    0.0000 N   0  0
    7.0046  -12.3911    0.0000 O   0  0
    8.4732  -14.8429    0.0000 O   0  0
    5.6133  -14.8917    0.0000 O   0  0
    6.6329  -15.5803    0.0000 C   0  0
    7.0425  -16.2972    0.0000 C   0  0
    6.6305  -17.0092    0.0000 C   0  0
    5.8036  -17.0106    0.0000 C   0  0
    5.3940  -16.2936    0.0000 C   0  0
    5.8060  -15.5817    0.0000 C   0  0
    5.3948  -17.7252    0.0000 O   0  0
    4.5705  -17.7234    0.0000 C   0  0
    4.1559  -18.4385    0.0000 C   0  0
    3.3316  -18.4367    0.0000 C   0  0
    2.9193  -17.7230    0.0000 C   0  0
    3.3313  -17.0110    0.0000 C   0  0
    4.1583  -17.0096    0.0000 C   0  0
    7.6283  -15.4518    0.0000 N   0  0
    8.4261  -15.2370    0.0000 C   0  0
    9.0097  -15.8201    0.0000 C   0  0
    8.7956  -16.6180    0.0000 N   0  0
    8.0007  -16.8299    0.0000 C   0  0
    7.4171  -16.2468    0.0000 C   0  0
    9.3792  -17.2012    0.0000 C   0  0
   10.1770  -16.9863    0.0000 C   0  0
   10.7606  -17.5694    0.0000 C   0  0
   10.5464  -18.3674    0.0000 C   0  0
    9.7515  -18.5793    0.0000 C   0  0
    9.1679  -17.9962    0.0000 N   0  0
    9.5374  -19.3773    0.0000 F   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  6  1  0
  1  7  2  0
  3  8  2  0
  5  9  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
 16 17  1  0
 13 16  1  0
  4 10  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 29 34  2  0
 33 35  1  0
 26 29  1  0
  4 23  1  0
M  END

><pIC50 value against TTDC00104>
6.69250396208679

><pIC50 value against TTDR01266>
6.88941028970075

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 24  0     0  0            999 V2000
    6.2375   -3.0125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5292   -2.6292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2542   -3.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9500   -4.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -2.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9667   -4.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1667   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -2.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6792   -3.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5792   -4.2125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8000   -3.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6250   -3.7750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4042   -4.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.7917   -2.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8542   -5.7292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6625   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3542   -5.3542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1667   -3.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6042   -1.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19  6  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23 18  1  0     0  0
 24 22  1  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.18045606445813

><pIC50 value against TTDR01266>
7.10790539730952

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -6.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2667   -4.6542    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6542   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7917   -4.9625    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 15  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11  2  2  0     0  0
 12  3  1  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 20  1  0     0  0
 16 19  2  0     0  0
 17 12  1  0     0  0
 18  6  1  0     0  0
 19 17  1  0     0  0
 20 17  2  0     0  0
 21 14  1  0     0  0
 22 18  2  0     0  0
 23 18  1  0     0  0
 24 23  2  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 25 26  2  0     0  0
  7 16  1  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDR01266>
7.58502665202918

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.7042   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -7.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667   -4.3542    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2292   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.1667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.6542   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -4.6542    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -7.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -9.1917    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  1  1  0     0  0
  6  9  1  0     0  0
  7 18  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 16  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  7 17  1  0     0  0
 26 27  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

  CDK    9/16/09,9:54

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.0397  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397  -10.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108  -11.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327  -11.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818  -10.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108  -10.2750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616  -11.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6761  -11.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896  -11.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035  -11.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1040  -10.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3845   -9.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734  -10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8179   -9.8652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5292   -9.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2341  -10.5775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010   -9.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7542  -11.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858  -10.2721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357  -10.2822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992   -9.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9048   -8.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6263   -7.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3438   -8.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -9.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -6.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9216   -6.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9282   -5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -5.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3600   -5.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -6.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686  -11.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  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 
  2  4  1  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 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  2  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  1  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 28 31  1  0  0  0  0 
 15 18  1  0  0  0  0 
 22 37  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.79048498545737

><pIC50 value against TTDR01266>
7.45593195564972

$$$$

          11280715062D 1   1.00000     0.00000     0

 23 22  0     1  0            999 V2000
    2.9167   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2042   -0.9542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.3417   -1.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -1.3667    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3417   -2.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9167   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7750   -0.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0625   -0.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0625   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167    0.2833    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2000   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  7  1  0     0  0
  7  3  1  0     0  0
  4  8  1  1     0  0
  9  1  2  0     0  0
  3 10  1  1     0  0
 11  6  2  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15 13  1  0     0  0
  7 16  1  1     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDR01266>
8.58502665202918

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 33  0     1  0            999 V2000
   -1.9708   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2583   -2.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2583    0.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2583   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458    0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6000    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.9708    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8375   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.1667   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292    0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3167    1.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7208   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667    2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8500   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  7  1  1     0  0
  7  1  1  0     0  0
  8 10  1  0     0  0
  9  8  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12  6  1  0     0  0
 13 11  1  0     0  0
 14  2  2  0     0  0
 15  3  2  0     0  0
 11 16  1  1     0  0
 17  8  2  0     0  0
 10 18  1  1     0  0
 19 12  2  0     0  0
 20 13  2  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23  4  1  0     0  0
 24  5  1  0     0  0
 25  5  1  0     0  0
 26 21  1  0     0  0
 27 18  1  0     0  0
 28 16  1  0     0  0
 29 16  1  0     0  0
 30 16  1  0     0  0
 31 22  1  0     0  0
 32 27  1  0     0  0
 33 27  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDR01266>
9

$$$$

  CDK    5/12/10,14:52

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0908   -7.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -7.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8045   -8.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -7.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5182   -7.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8027   -6.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -5.8544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5136   -5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3798   -5.1338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963   -6.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   -5.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9400   -5.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9380   -4.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2171   -4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5073   -4.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3762   -6.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3760   -5.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6617   -7.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9471   -6.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6494   -4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3660   -4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -4.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0751   -3.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3538   -2.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445   -3.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDR01266>
6

$$$$

  SciTegic01161211212D

 36 40  0  0  0  0            999 V2000
   -1.8928   -6.6806    0.0000 C   0  0
   -2.6093   -7.0866    0.0000 C   0  0
   -2.6140   -7.9060    0.0000 C   0  0
   -1.9037   -8.3258    0.0000 N   0  0
   -1.1914   -7.9200    0.0000 C   0  0
   -1.1851   -7.0902    0.0000 C   0  0
   -0.4653   -6.6806    0.0000 C   0  0
   -0.4665   -7.5071    0.0000 C   0  0
    0.2482   -7.9218    0.0000 C   0  0
    0.9645   -7.5068    0.0000 C   0  0
    0.9617   -6.6770    0.0000 C   0  0
    0.2464   -6.2662    0.0000 C   0  0
    1.6772   -7.9235    0.0000 N   0  0
    1.6765   -8.7487    0.0000 C   0  0
    2.3874   -9.1575    0.0000 C   0  0
    3.1035   -8.7499    0.0000 N   0  0
    3.1042   -7.9246    0.0000 C   0  0
    2.3888   -7.5071    0.0000 C   0  0
    3.8090   -9.1574    0.0000 C   0  0
    3.8058   -9.9827    0.0000 C   0  0
    4.5184  -10.3984    0.0000 C   0  0
    5.2347   -9.9857    0.0000 C   0  0
    5.2338   -9.1572    0.0000 C   0  0
    4.5207   -8.7495    0.0000 C   0  0
   -1.1797   -6.2666    0.0000 S   0  0
   -2.6042   -6.2669    0.0000 C   0  0
   -3.3185   -6.6813    0.0000 N   0  0
   -2.6044   -5.4428    0.0000 O   0  0
   -4.0329   -6.2673    0.0000 O   0  0
   -1.7644   -5.6825    0.0000 O   0  0
   -0.5964   -5.6825    0.0000 O   0  0
    5.9486  -10.4005    0.0000 O   0  0
    5.9479  -11.2247    0.0000 C   0  0
   -1.9147   -9.1445    0.0000 C   0  0
   -2.3297   -9.8559    0.0000 C   0  0
   -1.5055   -9.8617    0.0000 C   0  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
 13 18  1  0
 32 33  1  0
 35 34  1  0
 36 35  1  0
 34 36  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
  4 34  1  0
M  END

><pIC50 value against TTDC00104>
8.27572413039921

><pIC50 value against TTDR01266>
7.22767829327708

$$$$

          11290715552D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    1.1346   -7.0607    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8456   -6.6422    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8386   -5.8172    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5496   -5.3988    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1207   -5.4107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5635   -7.0487    0.0000 P   0  0  3  0  0  0           0  0  0
    3.1458   -7.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0624   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0675   -7.7080    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167   -6.6542    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.3000   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0076   -7.3706    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8274   -5.9387    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2983   -5.4095    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0141   -4.9971    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7307   -5.4115    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7269   -6.2427    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0105   -6.6514    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4463   -5.0009    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4461   -4.1717    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1608   -3.7611    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8752   -4.1756    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8703   -5.0048    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1550   -5.4116    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5913   -3.7659    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5946   -2.9409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8818   -2.5256    0.0000 C   0  0  0  0  0  0           0  0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
 10 13  2  0     0  0
 25 26  1  0     0  0
  6  7  2  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.4089353929735

><pIC50 value against TTDR01266>
9.43179827593301

$$$$

  Mrv0541 04051115152D          

 33 35  0  0  0  0            999 V2000
   -0.4257    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    3.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    3.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    3.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    1.4632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2888    0.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4257    0.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    0.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -0.5993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7797   -0.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    0.4717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -0.9727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8206   -1.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9035   -2.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512   -3.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876   -2.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9283   -2.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -2.1218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    3.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    3.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873   -1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6693   -1.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868   -1.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -1.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 25 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 27 20  1  0  0  0  0
 29 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDR01266>
9.39794000867204

$$$$

  Mrv0541 04051115152D          

 18 18  0  0  0  0            999 V2000
    0.6345   -0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    0.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -0.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800   -1.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -2.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -4.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -3.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944   -3.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    0.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050    1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450    1.4566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    1.4566    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0800    2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    2.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    3.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5089    3.9316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0
  8  9  1  0  0  0  0
 12 14  2  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  2 11  2  0  0  0  0
  9 10  3  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  7 10  1  0  0  0  0
  5  6  1  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  7  6  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDR01266>
5.56863623584101

$$$$

          11280715202D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    3.3417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -4.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3042   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5875   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -4.9417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  3  2  0     0  0
  7 12  1  1     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
  6 16  1  6     0  0
 17 22  2  0     0  0
 18 15  1  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 18  2  0     0  0
 22 19  1  0     0  0
 23 17  1  0     0  0
 24  4  1  0     0  0
 25  5  1  0     0  0
 26 24  2  0     0  0
 27 26  1  0     0  0
  2 28  1  1     0  0
  5  8  1  0     0  0
 27 25  2  0     0  0
 21 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.38933983691012

><pIC50 value against TTDR01266>
7.15490195998574

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.5625   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6500   -8.0875    0.0000 N   0  3  0  0  0  0           0  0  0
    7.1292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    6.0792   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -8.6875    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6500   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -7.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -6.8750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5625   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4 11  2  0     0  0
  5 14  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  9  2  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11 20  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 23  2  0     0  0
 15  3  1  0     0  0
 16  5  1  0     0  0
 17  2  1  0     0  0
 18  3  2  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 28  1  0     0  0
 24 27  2  0     0  0
 25  8  1  0     0  0
 26 17  1  0     0  0
 27 26  1  0     0  0
 28 26  2  0     0  0
 29 22  1  0     0  0
  8  4  1  0     0  0
 14 24  1  0     0  0
M  CHG  4   3   1   5   1  15  -1  16  -1
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDR01266>
8.22184874961636

$$$$

          11280714582D 1   1.00000     0.00000     0

 34 35  0     1  0            999 V2000
    6.3042   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1625   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8750   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0125   -2.8917    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3375   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7292   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7750   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5792   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4750    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7375   -4.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6125   -4.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -0.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9042    0.2333    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7750   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1750    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.6542    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  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 22  1  0     0  0
 10 23  1  0     0  0
 11 27  1  0     0  0
 12  2  2  0     0  0
 13 10  1  0     0  0
 14  7  2  0     0  0
 15  8  2  0     0  0
 16  9  2  0     0  0
 17 10  2  0     0  0
  4 18  1  6     0  0
  5 19  1  1     0  0
  6 20  1  1     0  0
 21  7  1  0     0  0
 22 20  1  0     0  0
 23 19  1  0     0  0
 24  8  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 28  1  0     0  0
 28 13  1  0     0  0
 29 21  1  0     0  0
 30 26  2  0     0  0
 31 26  1  0     0  0
 32 31  2  0     0  0
 33 30  1  0     0  0
 34 32  1  0     0  0
 11  9  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.62342304294349

><pIC50 value against TTDR01266>
8

$$$$

  SciTegic11161111432D

 41 44  0  0  0  0            999 V2000
   -1.8793   -5.6961    0.0000 O   0  0
   -1.0543   -5.7003    0.0000 S   0  0
   -1.4632   -4.9837    0.0000 O   0  0
   -1.0435   -6.5252    0.0000 C   0  0
   -1.7014   -7.0198    0.0000 C   0  0
   -1.4378   -7.8008    0.0000 C   0  0
   -0.6150   -7.7918    0.0000 C   0  0
   -0.3677   -7.0014    0.0000 S   0  0
   -0.1184   -8.4534    0.0000 C   0  0
    0.3720   -9.1136    0.0000 C   0  0
    0.7896   -9.8272    0.0000 C   0  0
    0.3845  -10.5438    0.0000 C   0  0
    0.8004  -11.2537    0.0000 C   0  0
    1.6270  -11.2488    0.0000 C   0  0
    2.0360  -10.5302    0.0000 C   0  0
    1.6146   -9.8184    0.0000 C   0  0
    2.0466  -11.9567    0.0000 C   0  0
   -0.3424   -5.2823    0.0000 N   0  0
    1.6423  -12.6760    0.0000 C   0  0
    2.0630  -13.3856    0.0000 C   0  0
    1.6587  -14.1049    0.0000 C   0  0
   -0.3485   -4.4573    0.0000 C   0  0  1  0  0  0
    0.3629   -4.0395    0.0000 C   0  0
    0.3568   -3.2145    0.0000 O   0  0
    1.0805   -4.4468    0.0000 N   0  0
    1.0866   -5.2717    0.0000 O   0  0
   -1.0661   -4.0500    0.0000 C   0  0
   -1.0722   -3.2250    0.0000 C   0  0
   -0.3624   -2.8100    0.0000 C   0  0
   -0.3681   -1.9857    0.0000 C   0  0
   -1.0863   -1.5777    0.0000 C   0  0
   -1.8000   -1.9999    0.0000 C   0  0
   -1.7908   -2.8229    0.0000 C   0  0
   -1.0935   -0.7526    0.0000 O   0  0
   -0.3826   -0.3339    0.0000 C   0  0
   -0.3898    0.4910    0.0000 C   0  0
    0.3274    0.9082    0.0000 C   0  0
    0.3206    1.7262    0.0000 C   0  0
   -0.3980    2.1358    0.0000 C   0  0
   -1.1113    1.7089    0.0000 C   0  0
   -1.1009    0.8935    0.0000 C   0  0
 25 26  1  0
 11 16  2  0
 22 27  1  6
 14 17  1  0
 10 11  1  0
  7  9  1  0
  2 18  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  4  8  1  0
  2  4  1  0
  9 10  3  0
 17 19  1  0
 27 28  1  0
  2  1  2  0
 28 29  2  0
 19 20  1  0
 29 30  1  0
  3  2  2  0
 30 31  2  0
 20 21  1  0
 31 32  1  0
 11 12  1  0
 32 33  2  0
 33 28  1  0
 18 22  1  0
 31 34  1  0
 12 13  2  0
 34 35  1  0
 22 23  1  0
 35 36  1  0
 13 14  1  0
 36 37  2  0
 23 24  2  0
 37 38  1  0
 14 15  2  0
 38 39  2  0
 23 25  1  0
 39 40  1  0
 15 16  1  0
 40 41  2  0
 41 36  1  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDR01266>
6.30980391997149

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    3.0917   -8.4584    0.0000 C   0  0
    3.0917   -9.2834    0.0000 C   0  0
    3.8037   -9.6917    0.0000 O   0  0
    4.5157   -9.2834    0.0000 C   0  0
    4.5157   -8.4584    0.0000 C   0  0
    3.8037   -8.0417    0.0000 C   0  0
    3.0643   -7.6557    0.0000 C   0  0
    2.3685   -8.0989    0.0000 N   0  0
    3.0284   -6.8315    0.0000 O   0  0
    1.6367   -7.7179    0.0000 O   0  0
    4.5125   -7.6250    0.0000 S   0  0
    5.2302   -8.0319    0.0000 C   0  0
    4.9209   -6.9084    0.0000 O   0  0
    3.9250   -7.0375    0.0000 O   0  0
    5.2329   -8.8553    0.0000 C   0  0
    5.9497   -9.2621    0.0000 C   0  0
    6.6619   -8.8440    0.0000 C   0  0
    6.6528   -8.0147    0.0000 C   0  0
    5.9354   -7.6117    0.0000 C   0  0
    7.3801   -9.2499    0.0000 O   0  0
    8.0908   -8.8309    0.0000 C   0  0
    8.8090   -9.2368    0.0000 C   0  0
    9.5197   -8.8178    0.0000 C   0  0
   10.2730   -9.1537    0.0000 N   0  0
   10.4467   -9.9598    0.0000 C   0  0
   11.2671  -10.0470    0.0000 C   0  0
   11.6035   -9.2935    0.0000 N   0  0
   10.9909   -8.7410    0.0000 C   0  0
    9.9267  -10.6001    0.0000 C   0  0
    9.1128  -10.4679    0.0000 C   0  0
    8.5928  -11.1074    0.0000 C   0  0
    8.8871  -11.8790    0.0000 C   0  0
    9.7063  -12.0074    0.0000 C   0  0
   10.2227  -11.3667    0.0000 C   0  0
    8.3677  -12.5200    0.0000 O   0  0
    7.5529  -12.3908    0.0000 C   0  0
    7.0335  -13.0317    0.0000 F   0  0
    7.2574  -11.6204    0.0000 F   0  0
    6.7374  -12.2654    0.0000 F   0  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 14  2  0
 25 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
5.03621217265444

><pIC50 value against TTDR01266>
6.85387196432176

$$$$

          11280715112D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    4.6875   -5.1292    0.0000 P   0  0  3  0  0  0           0  0  0
    8.6667   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8292   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9375   -8.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5417   -5.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -5.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -5.5417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9750   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -7.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9667   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -4.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5542   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -5.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6875   -5.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -8.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -7.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -7.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8542   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7125   -8.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16 13  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 15  2  0     0  0
 22  1  1  0     0  0
 23 12  1  0     0  0
 24 18  1  0     0  0
 25  8  1  0     0  0
 26 31  1  0     0  0
 27 25  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 27  1  0     0  0
 32 24  2  0     0  0
 33 24  1  0     0  0
 34 26  1  0     0  0
 35 26  2  0     0  0
 36 28  2  0     0  0
 37 36  1  0     0  0
 38 33  2  0     0  0
 39 34  2  0     0  0
 40 35  1  0     0  0
 41 32  1  0     0  0
 42 40  2  0     0  0
 43 38  1  0     0  0
 43 41  2  0     0  0
 42 39  1  0     0  0
 16  6  1  0     0  0
 37 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDR01266>
8.45593195564972

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.9042   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -2.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9042   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.4417   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8875   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3125   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -1.4500    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  6     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  1     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.56863623584101

><pIC50 value against TTDR01266>
6.95860731484177

$$$$

  SciTegic08041117222D

 34 36  0  0  0  0            999 V2000
    8.4833  -13.7833    0.0000 S   0  0
    8.8902  -13.0657    0.0000 O   0  0
    8.0653  -13.0721    0.0000 O   0  0
    7.7745  -14.2000    0.0000 C   0  0
    7.0625  -14.6167    0.0000 C   0  0
    7.0625  -15.4417    0.0000 C   0  0
    7.7745  -15.8500    0.0000 O   0  0
    8.4865  -15.4417    0.0000 C   0  0
    8.4865  -14.6167    0.0000 C   0  0
    7.0542  -13.7875    0.0000 C   0  0
    9.2010  -14.1902    0.0000 C   0  0
    9.2037  -15.0136    0.0000 C   0  0
    9.9205  -15.4204    0.0000 C   0  0
   10.6327  -15.0023    0.0000 C   0  0
   10.6236  -14.1730    0.0000 C   0  0
    9.9062  -13.7700    0.0000 C   0  0
    7.0512  -12.9625    0.0000 O   0  0
    6.3412  -14.2025    0.0000 N   0  0
    5.6252  -13.7926    0.0000 O   0  0
   11.3509  -15.4082    0.0000 O   0  0
   12.0616  -14.9892    0.0000 C   0  0
   12.7798  -15.3951    0.0000 C   0  0
   13.4905  -14.9761    0.0000 C   0  0
   14.2087  -15.3820    0.0000 C   0  0
   14.9194  -14.9630    0.0000 C   0  0
   14.2162  -16.2070    0.0000 O   0  0
   15.6354  -15.3740    0.0000 C   0  0
   16.3456  -14.9557    0.0000 C   0  0
   16.3384  -14.1298    0.0000 C   0  0
   15.6152  -13.7241    0.0000 C   0  0
   14.9080  -14.1447    0.0000 C   0  0
   17.0486  -13.7098    0.0000 N   0  0
   17.7673  -14.1148    0.0000 C   0  0
   17.0399  -12.8849    0.0000 C   0  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 24 26  2  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 25  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 32 34  1  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDR01266>
6.76955107862173

$$$$

          11280715112D 1   1.00000     0.00000     0

 51 55  0     0  0            999 V2000
    1.4917   -4.4917    0.0000 P   0  0  3  0  0  0           0  0  0
    5.4792   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6375   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7500   -7.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -4.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1417   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -4.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7792   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4542   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4875   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7875   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7750   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6458   -5.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -5.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4917   -4.8750    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6875   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0583   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6000   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6250   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -6.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -7.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4250   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0833   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1875   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9833   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6583   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 10  1  0     0  0
  9  2  2  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  1  0     0  0
 14 11  1  0     0  0
 15  5  1  0     0  0
 16 13  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  4  2  0     0  0
 20 12  2  0     0  0
 21 15  2  0     0  0
 22  1  1  0     0  0
 23 12  1  0     0  0
 24 27  1  0     0  0
 25 18  1  0     0  0
 26  8  1  0     0  0
 27 15  1  0     0  0
 28 32  1  0     0  0
 29 34  1  0     0  0
 30 26  1  0     0  0
 31 13  1  0     0  0
 32 24  1  0     0  0
 33 16  1  0     0  0
 34 30  1  0     0  0
 35 25  2  0     0  0
 36 25  1  0     0  0
 37 28  1  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 28  2  0     0  0
 41 31  2  0     0  0
 42 41  1  0     0  0
 43 36  2  0     0  0
 44 37  2  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 40  1  0     0  0
 48 35  1  0     0  0
 49 43  1  0     0  0
 50 47  2  0     0  0
 51 46  1  0     0  0
 48 49  2  0     0  0
 45 51  2  0     0  0
  6 16  1  0     0  0
 50 44  1  0     0  0
 33 42  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDR01266>
8.60205999132796

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2667   -5.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -5.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -6.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500  -10.0792    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  6  1  0     0  0
  5 12  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 25  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16 27  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 32  1  0     0  0
 26 31  2  0     0  0
 27 29  2  0     0  0
 28 18  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 22  1  0     0  0
 34 15  2  0     0  0
 35 15  1  0     0  0
 36 35  2  0     0  0
 37 34  1  0     0  0
 38 36  1  0     0  0
 27 30  1  0     0  0
 12 26  1  0     0  0
 37 38  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDR01266>
9.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    5.7042   -7.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -7.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2167   -7.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2667   -5.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.5167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.2375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7417   -7.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7417   -7.9292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1292   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  2  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 20 11  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23 17  1  0     0  0
  9 18  1  0     0  0
M  CHG  2   4   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDR01266>
7.72124639904717

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 18  0     0  0            999 V2000
    5.1000   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0042   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8167   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8167   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7000   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9625   -5.3250    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  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  3  2  0     0  0
  9  3  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 13  1  0     0  0
 13 11  2  0     0  0
 14 10  1  0     0  0
 15  9  1  0     0  0
 16  4  1  0     0  0
 17 12  1  0     0  0
 18 17  1  0     0  0
 14 12  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.06048074738138

><pIC50 value against TTDR01266>
6.90308998699194

$$$$

          11280714442D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22 18  1  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 22  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
  7  6  1  0     0  0
 20 18  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDR01266>
8.55284196865778

$$$$

          11280714532D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    3.8417    0.6875    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1625    1.0833    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8833    0.6708    0.0000 O   0  5  0  0  0  0           0  0  0
    1.6917    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750    3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 11  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11 21  1  0     0  0
 12  6  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15 23  2  0     0  0
 16 22  1  0     0  0
 17  5  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 18  1  0     0  0
 21 19  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24  4  1  0     0  0
 25 17  1  0     0  0
 26 28  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 26  2  0     0  0
 31 30  1  0     0  0
 32 29  2  0     0  0
 33 31  2  0     0  0
 11 20  2  0     0  0
 16  2  2  0     0  0
 32 33  1  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.30102999566398

><pIC50 value against TTDR01266>
7.09691001300806

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    5.2667   -5.2667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -7.9750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.1625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -6.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4625    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3000   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417  -10.3875    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  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 27  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 29  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 34  1  0     0  0
 28 33  2  0     0  0
 29 31  2  0     0  0
 30 18  1  0     0  0
 31 24  1  0     0  0
 32 23  2  0     0  0
 33 30  1  0     0  0
 34 30  2  0     0  0
 35 26  1  0     0  0
 36 25  2  0     0  0
 37 35  2  0     0  0
 38 22  1  0     0  0
 39 37  1  0     0  0
 29 32  1  0     0  0
 13 28  1  0     0  0
 36 37  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDR01266>
8.92081875395237

$$$$

          11280715062D 1   1.00000     0.00000     0

 22 21  0     1  0            999 V2000
    5.5750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -2.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167   -3.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5750   -1.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  4  2  0     0  0
  3 10  1  1     0  0
  5 11  1  1     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 17  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDR01266>
9.18708664335714

$$$$

          11280715052D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 14  1  0     0  0
 17 11  1  0     0  0
 18 13  1  0     0  0
 19 15  1  0     0  0
 20 15  2  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
 23 19  2  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 25 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDR01266>
9.08618614761628

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0625   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1000   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0250   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -5.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  3  8  1  1     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11  6  1  0     0  0
 12  1  2  0     0  0
 13  4  2  0     0  0
  6 14  1  1     0  0
 15  9  2  0     0  0
 16  4  1  0     0  0
 17  9  1  0     0  0
 18  7  2  0     0  0
 19 17  1  0     0  0
 20  5  2  0     0  0
 21 20  1  0     0  0
 22 14  1  0     0  0
 23 10  2  0     0  0
 24 21  2  0     0  0
 25 16  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 26  2  0     0  0
 18 24  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDR01266>
9.26760624017703

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
   13.4944  -15.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4932  -16.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2081  -16.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245  -16.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9216  -15.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2063  -15.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2038  -14.3455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9170  -13.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7833  -13.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4000  -14.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6306  -14.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3433  -13.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3413  -13.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6206  -12.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9108  -13.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7798  -15.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0655  -15.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0657  -16.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3509  -15.1713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0527  -12.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7692  -13.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4814  -12.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4783  -11.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7570  -11.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0478  -11.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7796  -14.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1904  -11.4428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9072  -11.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 16 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.72124639904717

><pIC50 value against TTDR01266>
6.53760200210104

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    6.7292   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7875   -6.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 16  2  0     0  0
 13 20  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16  8  1  0     0  0
 17  4  2  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 27  2  0     0  0
 21 26  1  0     0  0
 22  5  1  0     0  0
 23  7  1  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 24  2  0     0  0
 27 24  1  0     0  0
 28 19  1  0     0  0
  7 12  1  0     0  0
 21 13  2  0     0  0
M  CHG  2   4   1  14  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

          03140815512D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   -3.3373    0.6829    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6228    0.2704    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.3373    1.5079    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6228   -0.5546    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.9083   -0.9671    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3373   -0.9671    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9083    0.6829    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9083    1.5079    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1939    0.2704    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.4859   -0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4879   -0.9557    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2192   -1.3635    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9274   -0.9543    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9241   -0.1330    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2165    0.2712    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6060   -0.4442    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7747    0.9811    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1939    1.9204    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4809    1.5031    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2331    1.9149    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2335    2.7408    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4860    3.1531    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1970    2.7390    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6429   -1.3652    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.0517    0.2704    0.0000 O   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7  8  1  0     0  0
  9 16  2  0     0  0
  9 17  2  0     0  0
  7  9  1  0     0  0
  8 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
 10 11  2  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
 11 12  1  0     0  0
 13 24  1  0     0  0
  1  2  1  0     0  0
  1 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.36151074304536

><pIC50 value against TTDR01266>
6.12262865413023

$$$$

          11280715052D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7 25  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10 20  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
  5 13  1  1     0  0
 14  6  2  0     0  0
 15 31  1  0     0  0
 16  4  1  0     0  0
 17  6  1  0     0  0
 18 10  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
 21 11  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24 17  1  0     0  0
 25 26  1  0     0  0
 26 30  1  0     0  0
 27  7  1  0     0  0
 28  7  1  0     0  0
 29 13  1  0     0  0
 30 16  1  0     0  0
 31 28  1  0     0  0
 32 27  1  0     0  0
 33 18  2  0     0  0
 34 18  1  0     0  0
 35 29  1  0     0  0
 36 29  1  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
 39 37  1  0     0  0
 19 10  1  0     0  0
 32 15  1  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.17392519729917

><pIC50 value against TTDR01266>
8.16749108729376

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5000   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7000   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5 18  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  3  9  1  1     0  0
 10  1  2  0     0  0
 11 14  1  0     0  0
 12  5  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15  4  2  0     0  0
  6 16  1  1     0  0
 17  7  2  0     0  0
 18 13  1  0     0  0
 19  4  1  0     0  0
 20  7  1  0     0  0
 21 20  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 19  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29 24  2  0     0  0
 12 11  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDR01266>
9

$$$$

  CDK    9/16/09,9:54

 38 40  0  0  0  0  0  0  0  0999 V2000
    8.2061  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9206  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2061  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351  -11.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3496  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7785  -11.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0640  -10.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6351  -10.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4930  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2074  -11.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9219  -11.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354  -11.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3494  -11.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3498  -10.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6303  -10.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9193  -10.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0637  -10.2402    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7750   -9.8208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4800  -10.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6469   -9.5283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4917  -11.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292   -9.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4601  -10.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8101  -10.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3466   -9.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3411   -8.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6195   -8.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9020   -8.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111   -9.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6125   -7.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3235   -6.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397   -7.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7502   -6.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7436   -6.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0207   -5.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3132   -6.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7772  -11.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  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 
  2  4  1  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 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.80410034759077

><pIC50 value against TTDR01266>
9.13076828026902

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4125   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -6.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  3  8  1  1     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 11  2  0     0  0
 13  4  2  0     0  0
  5 14  1  1     0  0
 15  6  2  0     0  0
 16 19  1  0     0  0
 17  4  1  0     0  0
 18  6  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 18  1  0     0  0
 22 14  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 16  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 23  2  0     0  0
 29 25  2  0     0  0
 10 16  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDR01266>
8.88605664769316

$$$$

          11280715412D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    7.2917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    0.1333    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7250    1.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0042    1.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417    0.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0042    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1042   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5792   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11 14  1  0     0  0
 12  7  2  0     0  0
 13  7  1  0     0  0
 14 16  1  0     0  0
 15  3  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 18  2  0     0  0
 20 18  1  0     0  0
 21 15  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 19  1  0     0  0
 27 20  2  0     0  0
 28 27  1  0     0  0
  2  5  1  0     0  0
 17 14  2  0     0  0
 26 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDR01266>
6.88605664769316

$$$$

  SciTegic08041117222D

 38 40  0  0  0  0            999 V2000
   24.6167  -19.0167    0.0000 S   0  0
   25.0236  -18.2990    0.0000 O   0  0
   24.1986  -18.3054    0.0000 O   0  0
   23.9079  -19.4333    0.0000 C   0  0
   23.1958  -19.8500    0.0000 C   0  0
   23.1958  -20.6750    0.0000 C   0  0
   23.9079  -21.0833    0.0000 O   0  0
   24.6199  -20.6750    0.0000 C   0  0
   24.6199  -19.8500    0.0000 C   0  0
   23.1875  -19.0208    0.0000 C   0  0
   25.3343  -19.4236    0.0000 C   0  0
   25.3370  -20.2469    0.0000 C   0  0
   26.0538  -20.6537    0.0000 C   0  0
   26.7660  -20.2356    0.0000 C   0  0
   26.7569  -19.4064    0.0000 C   0  0
   26.0395  -19.0033    0.0000 C   0  0
   23.1846  -18.1958    0.0000 O   0  0
   22.4745  -19.4359    0.0000 N   0  0
   21.7586  -19.0259    0.0000 O   0  0
   27.4843  -20.6415    0.0000 O   0  0
   28.1949  -20.2225    0.0000 C   0  0
   28.9131  -20.6285    0.0000 C   0  0
   29.6238  -20.2094    0.0000 C   0  0
   30.3420  -20.6154    0.0000 C   0  0
   31.0527  -20.1963    0.0000 N   0  0
   31.7709  -20.6023    0.0000 C   0  0
   31.7756  -21.4261    0.0000 C   0  0
   32.4930  -21.8319    0.0000 C   0  0
   33.2046  -21.4128    0.0000 C   0  0
   33.1944  -20.5836    0.0000 C   0  0
   32.4765  -20.1815    0.0000 C   0  0
   33.9234  -21.8178    0.0000 O   0  0
   30.3496  -21.4403    0.0000 O   0  0
   33.9320  -22.6428    0.0000 C   0  0
   33.2219  -23.0628    0.0000 F   0  0
   34.6508  -23.0478    0.0000 F   0  0
   33.9250  -23.4667    0.0000 F   0  0
   31.0451  -19.3714    0.0000 C   0  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 24 33  2  0
 16 11  1  0
 32 34  1  0
  8  9  1  0
 34 35  1  0
 10 17  2  0
 34 36  1  0
  9  4  1  0
 34 37  1  0
 10 18  1  0
 25 38  1  0
M  END

><pIC50 value against TTDC00104>
6.56863623584101

><pIC50 value against TTDR01266>
7.30980391997149

$$$$

  SciTegic11161115462D

 32 35  0  0  0  0            999 V2000
   -4.6433   -6.8009    0.0000 C   0  0
   -5.3596   -7.2124    0.0000 C   0  0
   -5.3613   -8.0338    0.0000 C   0  0
   -4.6485   -8.4501    0.0000 O   0  0
   -3.9323   -8.0386    0.0000 C   0  0
   -3.9289   -7.2110    0.0000 C   0  0
   -3.9289   -6.3882    0.0000 S   0  0
   -3.5165   -5.6736    0.0000 O   0  0
   -4.3416   -5.6738    0.0000 O   0  0
   -3.2142   -6.8006    0.0000 C   0  0
   -3.2154   -7.6280    0.0000 C   0  0
   -2.5005   -8.0409    0.0000 C   0  0
   -1.7840   -7.6276    0.0000 C   0  0
   -1.7869   -6.7969    0.0000 C   0  0
   -2.5023   -6.3878    0.0000 C   0  0
   -1.0688   -8.0389    0.0000 O   0  0
   -5.3579   -6.3886    0.0000 C   0  0
   -5.3581   -5.5635    0.0000 O   0  0
   -6.0788   -6.8012    0.0000 N   0  0
   -6.7892   -6.3889    0.0000 O   0  0
   -0.3549   -7.6253    0.0000 C   0  0
    0.3569   -8.0371    0.0000 C   0  0
    1.0703   -7.6242    0.0000 C   0  0
    1.0695   -6.7982    0.0000 C   0  0
    0.3492   -6.3870    0.0000 C   0  0
   -0.3612   -6.8023    0.0000 C   0  0
    1.7791   -6.3823    0.0000 C   0  0
    2.4950   -6.7945    0.0000 C   0  0
    3.2079   -6.3806    0.0000 C   0  0
    3.2060   -5.5546    0.0000 C   0  0
    2.4852   -5.1444    0.0000 C   0  0
    1.7753   -5.5606    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  7  9  2  0
 27 28  2  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  2  0
 30 31  1  0
 13 16  1  0
 31 32  2  0
 32 27  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
8.61978875828839

$$$$

          11280715072D 1   1.00000     0.00000     0

 41 43  0     1  0            999 V2000
    5.3792   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.6125    0.0000 P   0  0  3  0  0  0           0  0  0
    3.9500   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0917   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.7625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -0.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.2375   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.1083    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9 12  1  0     0  0
 10  3  2  0     0  0
 11  2  2  0     0  0
 12 19  1  0     0  0
  4 13  1  0     0  0
 14  6  2  0     0  0
 15  3  1  0     0  0
 16  9  2  0     0  0
 17  6  1  0     0  0
 18  3  1  0     0  0
 19 22  2  0     0  0
 20 15  1  0     0  0
 21 13  1  0     0  0
 22 25  1  0     0  0
 23 24  2  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 16  1  0     0  0
 27 21  1  0     0  0
 28  8  1  0     0  0
 29  8  1  0     0  0
 30  8  1  0     0  0
 31  9  1  0     0  0
 32 16  1  0     0  0
 33 17  1  0     0  0
 34 26  1  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 31  2  0     0  0
 38 37  1  0     0  0
 39 36  2  0     0  0
 40 35  1  0     0  0
 41 39  1  0     0  0
 41 40  2  0     0  0
 19 23  1  0     0  0
 38 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.18045606445813

><pIC50 value against TTDR01266>
8.67778070526608

$$$$

          11280715052D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7042   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
  3 10  1  1     0  0
 11  4  2  0     0  0
  5 12  1  1     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 22  2  0     0  0
 18 21  1  0     0  0
 19 10  1  0     0  0
 20 26  1  0     0  0
 21 19  2  0     0  0
 22 19  1  0     0  0
 23 32  1  0     0  0
 24 27  1  0     0  0
 25 15  1  0     0  0
 26 28  2  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 14  1  0     0  0
 30 20  1  0     0  0
 31 12  1  0     0  0
 32 29  1  0     0  0
 33 16  2  0     0  0
 34 16  1  0     0  0
 35 31  1  0     0  0
 36 31  1  0     0  0
 37 34  2  0     0  0
 38 33  1  0     0  0
 39 37  1  0     0  0
 18  9  2  0     0  0
 24 20  2  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09151498112135

><pIC50 value against TTDR01266>
7.88605664769316

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.9152   -6.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -7.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   -7.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -7.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3425   -6.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -6.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -5.4622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379   -5.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2042   -4.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208   -5.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0514   -5.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -5.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -4.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0414   -3.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3316   -4.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2007   -6.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863   -6.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865   -7.5253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4748   -3.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1911   -4.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -5.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078   -5.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6215   -5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6153   -4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8993   -3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383   -5.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3430   -6.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717   -6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.14874165128093

><pIC50 value against TTDR01266>
5.92081875395237

$$$$

          11280715002D 1   1.00000     0.00000     0

 22 22  0     0  0            999 V2000
    5.7042   -7.3792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -7.0750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.2625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4000   -7.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -6.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.5667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 16  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 18  1  0     0  0
 16 19  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 15  9  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.44369749923271

><pIC50 value against TTDR01266>
7.45593195564972

$$$$

  SciTegic01161211212D

 28 30  0  0  0  0            999 V2000
   -4.7139    0.9000    0.0000 N   0  0
   -4.7151    0.0727    0.0000 C   0  0
   -4.0003   -0.3402    0.0000 C   0  0
   -3.2838    0.0731    0.0000 C   0  0
   -3.2867    0.9037    0.0000 C   0  0
   -4.0021    1.3128    0.0000 C   0  0
   -2.5687   -0.3382    0.0000 O   0  0
   -1.8549    0.0754    0.0000 C   0  0
   -1.1431   -0.3364    0.0000 C   0  0
   -0.4298    0.0765    0.0000 C   0  0
   -0.4306    0.9024    0.0000 C   0  0
   -1.1508    1.3136    0.0000 C   0  0
   -1.8612    0.8983    0.0000 C   0  0
    0.2826    1.3170    0.0000 S   0  0
    0.9983    0.9065    0.0000 N   0  0
   -0.3083    1.9083    0.0000 O   0  0
    0.8625    1.9083    0.0000 O   0  0
    0.9960    0.0780    0.0000 C   0  0
    1.7076   -0.3324    0.0000 C   0  0
    2.4233    0.0787    0.0000 S   0  0
    2.4229    0.9047    0.0000 C   0  0
    1.7067    1.3196    0.0000 C   0  0  2  0  0  0
    1.7056    2.1446    0.0000 C   0  0
    2.4195    2.5580    0.0000 N   0  0
    0.9906    2.5561    0.0000 O   0  0
    3.1346    2.1465    0.0000 O   0  0
    2.6333    1.7083    0.0000 C   0  0
    3.2167    0.6958    0.0000 C   0  0
  1  2  2  0
 11 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 14 17  2  0
 15 18  1  0
  8  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 15 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  1
  5  6  2  0
 23 24  1  0
 11 12  1  0
 23 25  2  0
  6  1  1  0
 24 26  1  0
 12 13  2  0
 21 27  1  0
 13  8  1  0
 21 28  1  0
M  END

><pIC50 value against TTDC00104>
10.3187587626244

><pIC50 value against TTDR01266>
9.39794000867204

$$$$

          11280715112D 1   1.00000     0.00000     0

 53 57  0     0  0            999 V2000
    8.4250   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8542   -2.7125    0.0000 P   0  0  3  0  0  0           0  0  0
    7.7125   -2.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0000   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8375   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2875   -2.7125    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4250   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -2.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1042   -5.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2875   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -1.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0000   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -3.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125   -1.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7250   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0667   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0000   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -3.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2875   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8625   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500   -0.6667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.1333   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1500    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15 18  1  0     0  0
 16  9  1  0     0  0
 17 14  2  0     0  0
 18 28  1  0     0  0
 19 15  2  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23 15  1  0     0  0
 24 11  2  0     0  0
 25  3  1  0     0  0
 26 16  2  0     0  0
 27  2  1  0     0  0
 28 16  1  0     0  0
 29 23  2  0     0  0
 30 19  1  0     0  0
 31 11  1  0     0  0
 32  7  1  0     0  0
 33 29  1  0     0  0
 34 22  1  0     0  0
 35 30  1  0     0  0
 36 23  1  0     0  0
 37 41  1  0     0  0
 38 32  1  0     0  0
 39 14  1  0     0  0
 40 17  1  0     0  0
 41 38  1  0     0  0
 42 34  1  0     0  0
 43 34  2  0     0  0
 44 37  2  0     0  0
 45 37  1  0     0  0
 46 39  2  0     0  0
 47 46  1  0     0  0
 48 45  2  0     0  0
 49 44  1  0     0  0
 50 43  1  0     0  0
 51 42  2  0     0  0
 52 50  2  0     0  0
 53 48  1  0     0  0
 17 10  1  0     0  0
 47 40  2  0     0  0
 53 49  2  0     0  0
 52 51  1  0     0  0
 33 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDR01266>
8.1249387366083

$$$$

  SciTegic01161211243D

 30 33  0  0  0  0            999 V2000
   -2.0272  -22.8605    0.0000 C   0  0
   -2.1425  -23.6794    0.0000 C   0  0
   -1.4920  -24.1868    0.0000 C   0  0
   -1.2655  -22.5502    0.0000 C   0  0
   -0.6138  -23.0540    0.0000 C   0  0
   -0.7284  -23.8767    0.0000 C   0  0
    0.0186  -24.2398    0.0000 O   0  0
    0.2039  -22.9088    0.0000 C   0  0
    0.5916  -23.6424    0.0000 C   0  0
    1.4190  -23.6724    0.0000 C   0  0
    1.8596  -22.9695    0.0000 C   0  0
    1.4669  -22.2350    0.0000 C   0  0
    0.6407  -22.2086    0.0000 C   0  0
   -2.9070  -23.9885    0.0000 S   0  0
   -2.6480  -24.7714    0.0000 O   0  0
   -3.1640  -23.2050    0.0000 O   0  0
   -3.9245  -24.9919    0.0000 C   0  0  2  0  0  0
   -4.7225  -25.1998    0.0000 C   0  0
   -3.3455  -25.5790    0.0000 C   0  0
   -3.5645  -26.3740    0.0000 C   0  0
   -2.5476  -25.3712    0.0000 C   0  0
   -5.3015  -24.6127    0.0000 O   0  0
    1.9020  -21.5345    0.0000 N   0  0
    2.7204  -21.4718    0.0000 C   0  0
    2.9178  -20.6712    0.0000 O   0  0
    2.2173  -20.2361    0.0000 C   0  0
    1.5871  -20.7678    0.0000 C   0  0
    3.2534  -22.1009    0.0000 O   0  0
   -3.7054  -24.1965    0.0000 N   0  0
   -4.9414  -25.9947    0.0000 O   0  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  8  5  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
 14 15  2  0
 14 16  2  0
 17 18  1  0
 17 19  1  1
 19 20  1  0
 19 21  1  0
 18 22  2  0
 12 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 24 28  2  0
  1  2  2  0
 14 29  1  0
 29 17  1  0
 18 30  1  0
M  END

><pIC50 value against TTDC00104>
7.18045606445813

><pIC50 value against TTDR01266>
7.43179827593301

$$$$

          11280715122D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    4.9792   -2.1917    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1292   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -5.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2542   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4125   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  6  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  1  0     0  0
 19  5  2  0     0  0
 20  7  2  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28  6  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 32 26  2  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 29  2  0     0  0
 36 35  1  0     0  0
 37 32  1  0     0  0
 38 31  2  0     0  0
 39 34  1  0     0  0
 40 33  2  0     0  0
 41 37  2  0     0  0
 42 39  2  0     0  0
 41 38  1  0     0  0
 16  8  1  0     0  0
 42 40  1  0     0  0
 36 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60205999132796

><pIC50 value against TTDR01266>
6.61978875828839

$$$$

  SciTegic11161111432D

 36 39  0  0  0  0            999 V2000
    4.6535   -6.5684    0.0000 C   0  0
    5.3944   -6.9371    0.0000 C   0  0  1  0  0  0
    6.0804   -6.4820    0.0000 C   0  0
    4.6470   -5.7448    0.0000 O   0  0
    3.9433   -6.9901    0.0000 N   0  0
    6.9551   -7.6631    0.0000 C   0  0
    6.8212   -6.8506    0.0000 C   0  0
    7.5482   -6.4678    0.0000 C   0  0
    7.7573   -5.6691    0.0000 C   0  0
    8.5503   -5.4464    0.0000 C   0  0
    9.1383   -6.0227    0.0000 C   0  0
    8.9332   -6.8218    0.0000 C   0  0
    8.1403   -7.0446    0.0000 C   0  0
    3.2268   -6.5841    0.0000 O   0  0
    4.6908   -8.1823    0.0000 S   0  0
    5.4009   -7.7606    0.0000 N   0  0
    4.7306   -9.0049    0.0000 C   0  0
    4.0898   -9.5250    0.0000 C   0  0
    4.3808  -10.2920    0.0000 C   0  0
    5.2070  -10.2547    0.0000 C   0  0
    5.4223   -9.4567    0.0000 S   0  0
    5.7236  -10.8931    0.0000 C   0  0
    6.2415  -11.5374    0.0000 C   0  0
    6.7616  -12.1781    0.0000 C   0  0
    6.4606  -12.9456    0.0000 C   0  0
    6.9785  -13.5897    0.0000 C   0  0
    7.7940  -13.4643    0.0000 C   0  0
    8.0916  -12.6946    0.0000 C   0  0
    7.5737  -12.0504    0.0000 C   0  0
    8.3107  -14.1027    0.0000 C   0  0
    9.1262  -13.9772    0.0000 C   0  0
    9.6406  -14.6192    0.0000 C   0  0
   10.4555  -14.4933    0.0000 C   0  0
    3.9768   -7.7710    0.0000 O   0  0
    3.9768   -8.5887    0.0000 O   0  0
    7.7720   -7.7812    0.0000 S   0  0
  2  3  1  0
  1  4  2  0
  1  5  1  0
 36  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 36 13  1  0
  8 13  2  0
  3  7  1  0
  5 14  1  0
 15 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 17 21  1  0
 15 17  1  0
 22 23  3  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 27 30  1  0
 23 24  1  0
 20 22  1  0
  2 16  1  1
 15 34  2  0
  1  2  1  0
 15 35  2  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDR01266>
5.76955107862173

$$$$

          11280715232D 1   1.00000     0.00000     0

 33 33  0     0  0            999 V2000
    4.9792   -3.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7042   -3.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7167   -4.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4292   -4.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2792   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4542   -5.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1000   -0.4292    0.0000 N   0  3  0  0  0  0           0  0  0
    3.5750   -3.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8667   -2.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -2.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -4.2542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4000   -3.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8042   -0.8417    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1000    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2792   -3.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0250   -4.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8750   -5.4625    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1292   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.1667   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0125   -5.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1667   -6.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7542   -6.1125    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6875   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.6542    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 28  2  0     0  0
 13  5  1  0     0  0
 14  2  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  3  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  4  1  0     0  0
 22  9  2  0     0  0
 23  9  1  0     0  0
 24  6  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 30  2  0     0  0
 28 31  1  0     0  0
 29 13  1  0     0  0
 30 29  1  0     0  0
 31 29  2  0     0  0
 32  8  1  0     0  0
 33 23  1  0     0  0
 27 12  1  0     0  0
M  CHG  2   7   1  16  -1
M  END

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDR01266>
8.63827216398241

$$$$

  CDK    5/12/10,14:52

 22 23  0  0  0  0  0  0  0  0999 V2000
   -2.1848  -11.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1859  -12.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711  -12.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547  -12.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7575  -11.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729  -11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4754  -10.4455    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7621  -10.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -9.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2792  -10.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0486  -10.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6642  -10.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -9.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -8.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684   -9.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748   -8.7883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0911   -9.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993  -11.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137  -11.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3283  -11.2713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135  -12.5086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0426  -11.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDR01266>
6.55284196865778

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -6.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -8.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  1  0     0  0
  7  6  1  0     0  0
  8 18  2  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  7  2  0     0  0
 12  2  2  0     0  0
 13  1  2  0     0  0
 14  3  1  0     0  0
 15  5  2  0     0  0
 16  5  1  0     0  0
 17  6  2  0     0  0
 18 25  1  0     0  0
 19 24  2  0     0  0
 20 23  2  0     0  0
 21 14  1  0     0  0
 22  7  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 27 16  1  0     0  0
 11 20  1  0     0  0
  8 19  1  0     0  0
M  CHG  2   2   1  10  -1
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDR01266>
8.09691001300806

$$$$

          11280714442D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    3.7167   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5417   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1917   -5.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1500   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    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 10  1  0     0  0
  5  3  1  0     0  0
  6 13  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  6  9  1  6     0  0
 10 15  1  0     0  0
 11  5  2  0     0  0
 12  8  1  0     0  0
 13 20  1  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  2  2  0     0  0
 17  2  2  0     0  0
 18  1  2  0     0  0
 19  1  2  0     0  0
 20  7  1  0     0  0
 21  9  2  0     0  0
 22  9  1  0     0  0
 23 14  2  0     0  0
 24 14  1  0     0  0
 25 26  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 12  1  0     0  0
 30 25  1  0     0  0
 31 30  1  0     0  0
 11 12  1  0     0  0
  4  6  1  0     0  0
 27 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.56863623584101

><pIC50 value against TTDR01266>
8.18045606445813

$$$$

          11280715152D 1   1.00000     0.00000     0

 19 19  0     1  0            999 V2000
    0.9875   -2.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7000   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -2.7167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4458   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -2.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9875   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1583   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2750   -3.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708   -2.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -1.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7000   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  1  6  1  1     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
  3 10  1  6     0  0
 11  9  1  0     0  0
 12  5  1  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 14  1  0     0  0
 17 12  1  0     0  0
 18 13  1  0     0  0
 19 18  1  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDR01266>
6

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
    6.7863  -19.9836    0.0000 C   0  0
    6.0701  -20.3951    0.0000 C   0  0
    6.0683  -21.2165    0.0000 C   0  0
    6.7811  -21.6327    0.0000 N   0  0
    7.4973  -21.2212    0.0000 C   0  0
    7.5007  -20.3936    0.0000 C   0  0
    7.5007  -19.5710    0.0000 S   0  0
    7.9130  -18.8564    0.0000 O   0  0
    7.0880  -18.8566    0.0000 O   0  0
    8.2152  -19.9833    0.0000 C   0  0
    8.2141  -20.8107    0.0000 C   0  0
    8.9289  -21.2235    0.0000 C   0  0
    9.6453  -20.8102    0.0000 C   0  0
    9.6425  -19.9797    0.0000 C   0  0
    8.9271  -19.5705    0.0000 C   0  0
   10.3605  -21.2216    0.0000 O   0  0
    6.0717  -19.5713    0.0000 C   0  0
    6.0715  -18.7463    0.0000 O   0  0
    5.3574  -19.9840    0.0000 N   0  0
    4.6428  -19.5716    0.0000 O   0  0
   11.0743  -20.8079    0.0000 C   0  0
   11.7860  -21.2198    0.0000 C   0  0
   11.7784  -19.5697    0.0000 C   0  0
   11.0680  -19.9850    0.0000 C   0  0
   12.4956  -19.9790    0.0000 C   0  0
   12.5022  -20.8029    0.0000 C   0  0
   13.2073  -19.5619    0.0000 O   0  0
   13.9245  -19.9697    0.0000 C   0  0
   14.6362  -19.5525    0.0000 F   0  0
   13.9299  -20.7946    0.0000 F   0  0
   14.6333  -20.3792    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
9.15490195998574

$$$$

          11280715492D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -1.1375   -1.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8667   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9708   -1.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -2.3292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8375   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2000   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.6125    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -2.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1458   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5500   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -3.0417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9167   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6125   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292   -0.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2625   -1.4792    0.0000 I   0  0  0  0  0  0           0  0  0
    3.3917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1375   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 10  2  0     0  0
 17  8  2  0     0  0
 18  7  1  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 18  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 36  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 11  1  0     0  0
 33 10  1  0     0  0
 34 16  1  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.86327943284359

><pIC50 value against TTDR01266>
6.3936186348894

$$$$

  CDK    9/16/09,9:57

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.0995   -0.7302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414   -0.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6674   -1.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403   -1.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5266   -0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8130   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3794   -0.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556    0.0871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2385   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -2.3871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9513   -3.2128    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695   -1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9580   -4.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -3.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7769   -3.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8138    0.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5059    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7297    1.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8112   -1.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  6  0  0  0 
  1  2  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1  6  1  0  0  0  0 
 15 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 19  2  0  0  0  0 
  9 10  1  0  0  0  0 
 16 20  2  0  0  0  0 
  3  4  1  0  0  0  0 
 10 21  1  1  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11  1  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
  8 13  2  0  0  0  0 
 11 27  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.04575749056067

><pIC50 value against TTDR01266>
6.69897000433602

$$$$

          11280715192D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    8.2500   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3792   -4.0625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.3125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7917   -2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6542   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3625   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0625   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -3.3000    0.0000 S   0  0  0  0  0  0           0  0  0
    8.2417   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1042   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2625   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -2.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.9792   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4625   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -2.4417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9 15  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
  4 17  1  6     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
  4 31  1  1     0  0
 29 30  1  0     0  0
  9  6  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.05551732784983

><pIC50 value against TTDR01266>
6.10790539730952

$$$$

  CDK    9/16/09,10:8

 35 37  0  0  0  0  0  0  0  0999 V2000
    8.0423  -20.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0509  -21.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650  -22.1547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4749  -21.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4664  -20.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7521  -20.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7694  -22.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0601  -23.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872  -23.3851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4872  -24.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894  -25.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606  -24.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3139  -24.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7477  -19.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0299  -19.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0255  -18.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1755  -19.6675    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5858  -18.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7652  -20.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921  -20.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4108  -18.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211  -18.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4056  -17.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5756  -17.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1691  -18.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8103  -16.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6339  -16.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0415  -16.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6268  -15.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8000  -15.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3961  -16.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0335  -14.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8560  -14.6635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4582  -19.2598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164  -19.6856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 17 20  2  0  0  0  0 
 18 21  2  0  0  0  0 
  1  2  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
  3  4  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
  7  8  2  0  0  0  0 
 28 29  2  0  0  0  0 
  7  9  1  0  0  0  0 
 29 30  1  0  0  0  0 
  9 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 23 26  1  0  0  0  0 
 10 11  1  0  0  0  0 
 29 32  1  0  0  0  0 
 10 12  1  0  0  0  0 
 32 33  1  0  0  0  0 
 10 13  1  0  0  0  0 
 14  6  1  6  0  0  0 
 14 34  1  0  0  0  0 
 34 17  1  0  0  0  0 
 15 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDR01266>
7.82390874094432

$$$$

  Mrv0541 04051115152D          

 17 17  0  0  0  0            999 V2000
   -0.2834   -2.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -2.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -2.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1455   -3.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310   -1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -1.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.2078    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084   -0.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    0.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    2.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    3.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9979    3.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4310    1.0297    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
  5  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  2  0  0  0  0
 10  7  1  0  0  0  0
 10 11  2  0  0  0  0
 17 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 16 13  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.49485002168009

><pIC50 value against TTDR01266>
6.92081875395237

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.8220  -11.2936    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5365  -11.7061    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8220  -10.4686    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5365  -12.5311    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2511  -12.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8220  -12.9437    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2511  -11.2936    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1076  -11.7061    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3931  -11.2936    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2511  -10.4686    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9655  -11.7061    0.0000 S   0  0  3  0  0  0           0  0  0
    6.6735  -12.1140    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6714  -12.9322    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3785  -13.3400    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0868  -12.9308    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0834  -12.1095    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3758  -11.7054    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5534  -12.4207    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3845  -10.9954    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9655  -10.0561    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6785  -10.4734    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3924  -10.0616    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3928   -9.2357    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6734   -8.8234    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9624   -9.2376    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8059  -13.3442    0.0000 N   0  3  0  0  0  0           0  0  0
    9.5195  -12.9300    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8078  -14.1692    0.0000 O   0  5  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
 26 27  2  0     0  0
 26 28  1  0     0  0
 15 26  1  0     0  0
M  CHG  2  26   1  28  -1
M  END

><pIC50 value against TTDC00104>
6.12147820449879

><pIC50 value against TTDR01266>
7.85387196432176

$$$$

  SciTegic04301217312D

 49 53  0  0  0  0            999 V2000
    8.8079    2.6250    0.0000 C   0  0
    9.2204    1.9105    0.0000 N   0  0
    8.0958    3.8583    0.0000 N   0  0
    8.0958    3.0333    0.0000 C   0  0
    9.5199    3.0333    0.0000 C   0  0
    9.5199    3.8583    0.0000 N   0  0
    8.8079    4.2750    0.0000 C   0  0
    8.8079    5.1000    0.0000 O   0  0
    7.3820    2.6198    0.0000 O   0  0
   10.2337    2.6198    0.0000 O   0  0
    8.8072    1.1978    0.0000 C   0  0
    9.2162    0.4855    0.0000 C   0  0
   10.0415    0.4812    0.0000 N   0  0
   10.4562    1.1955    0.0000 C   0  0
   10.0456    1.9141    0.0000 C   0  0
   10.4513   -0.2348    0.0000 C   0  0
   10.0361   -0.9477    0.0000 C   0  0
    8.2369    2.0220    0.0000 C   0  0
    7.4287    2.2178    0.0000 C   0  0
    6.8580    1.6154    0.0000 C   0  0
    7.0947    0.8184    0.0000 C   0  0
    7.9074    0.6272    0.0000 C   0  0
    8.4745    1.2310    0.0000 C   0  0
    6.5284    0.2185    0.0000 O   0  0
    6.7648   -0.5719    0.0000 C   0  0
    6.1947   -1.1684    0.0000 C   0  0
    6.4306   -1.9581    0.0000 C   0  0
    7.2340   -2.1493    0.0000 C   0  0
    7.8013   -1.5445    0.0000 C   0  0
    7.5626   -0.7570    0.0000 C   0  0
   10.4459   -1.6637    0.0000 O   0  0
   11.2709   -1.6669    0.0000 C   0  0
   11.6807   -2.3829    0.0000 C   0  0
   12.5057   -2.3860    0.0000 O   0  0
   12.9155   -3.1020    0.0000 C   0  0
   13.7405   -3.1051    0.0000 C   0  0
   14.1503   -3.8212    0.0000 O   0  0
   14.9753   -3.8243    0.0000 C   0  0
   15.3851   -4.5403    0.0000 C   0  0
   16.2101   -4.5434    0.0000 N   0  0
   16.6199   -5.2595    0.0000 C   0  0
   17.4449   -5.2626    0.0000 C   0  0
   16.2047   -5.9724    0.0000 O   0  0
   17.8536   -5.9804    0.0000 C   0  0
   18.6778   -5.9838    0.0000 C   0  0
   19.0938   -5.2704    0.0000 C   0  0
   18.6796   -4.5520    0.0000 C   0  0
   17.8567   -4.5520    0.0000 C   0  0
   19.9188   -5.2724    0.0000 F   0  0
  4  1  1  0
 21 24  1  0
  1  5  1  0
 24 25  1  0
  5  6  1  0
 25 26  2  0
  6  7  1  0
 26 27  1  0
  2 15  1  0
 27 28  2  0
 11 12  1  0
 28 29  1  0
 12 13  1  0
 29 30  2  0
 30 25  1  0
 13 14  1  0
 17 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  1  0
 32 33  1  0
 13 16  1  0
 33 34  1  0
  7  8  2  0
 34 35  1  0
 16 17  1  0
 35 36  1  0
 36 37  1  0
  1 18  1  0
 37 38  1  0
  4  9  2  0
 38 39  1  0
 18 19  2  0
 39 40  1  0
  1  2  1  0
 40 41  1  0
 19 20  1  0
 41 42  1  0
  5 10  2  0
 41 43  2  0
 20 21  2  0
 42 44  2  0
  2 11  1  0
 44 45  1  0
 21 22  1  0
 45 46  2  0
  3  7  1  0
 46 47  1  0
 22 23  2  0
 47 48  2  0
 48 42  1  0
 23 18  1  0
 46 49  1  0
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDR01266>
7.82390874094432

$$$$

  SciTegic11161115462D

 38 41  0  0  0  0            999 V2000
    7.7655  -25.7586    0.0000 C   0  0
    7.0493  -26.1701    0.0000 C   0  0
    7.0475  -26.9915    0.0000 C   0  0
    7.7602  -27.4077    0.0000 N   0  0
    8.4764  -26.9962    0.0000 C   0  0
    8.4799  -26.1686    0.0000 C   0  0
    8.4798  -25.3460    0.0000 S   0  0
    8.8922  -24.6314    0.0000 O   0  0
    8.0672  -24.6316    0.0000 O   0  0
    9.1944  -25.7583    0.0000 C   0  0
    9.1932  -26.5857    0.0000 C   0  0
    9.9081  -26.9985    0.0000 C   0  0
   10.6245  -26.5852    0.0000 C   0  0
   10.6216  -25.7547    0.0000 C   0  0
    9.9063  -25.3455    0.0000 C   0  0
   11.3396  -26.9966    0.0000 O   0  0
    7.0509  -25.3463    0.0000 C   0  0
    7.0507  -24.5213    0.0000 O   0  0
    6.3365  -25.7590    0.0000 N   0  0
    5.6219  -25.3466    0.0000 O   0  0
   12.0534  -26.5829    0.0000 C   0  0
   12.7652  -26.9948    0.0000 C   0  0
   12.7575  -25.3447    0.0000 C   0  0
   12.0472  -25.7600    0.0000 C   0  0
   13.4747  -25.7540    0.0000 C   0  0
   13.4814  -26.5779    0.0000 C   0  0
   14.1865  -25.3369    0.0000 O   0  0
    7.7573  -28.2327    0.0000 C   0  0
   14.9036  -25.7447    0.0000 C   0  0
   15.6154  -25.3275    0.0000 F   0  0
   14.9090  -26.5696    0.0000 F   0  0
   15.6125  -26.1542    0.0000 F   0  0
    7.0414  -28.6426    0.0000 C   0  0
    6.3295  -28.2254    0.0000 N   0  0
    5.6141  -28.6347    0.0000 C   0  0
    5.6107  -29.4605    0.0000 C   0  0
    6.3287  -29.8754    0.0000 C   0  0
    7.0412  -29.4638    0.0000 C   0  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  2  0
  1  2  1  0
 34 35  1  0
  1 17  1  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 17 18  2  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDR01266>
9.22184874961636

$$$$

          11280715092D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    4.7417   -1.3542    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1667   -1.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6417   -1.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6292   -3.3042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6167   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1417   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6042   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292    0.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 33  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDR01266>
9.30102999566398

$$$$

  SciTegic01161211243D

 26 27  0  0  0  0            999 V2000
   -3.7563  -12.0637    0.0000 C   0  0
   -3.7601  -11.2386    0.0000 S   0  0
   -3.7677  -10.4093    0.0000 N   0  0
   -2.9351  -11.2329    0.0000 O   0  0
   -4.5850  -11.2487    0.0000 O   0  0
   -3.0570   -9.9903    0.0000 C   0  0
   -2.3387  -10.3962    0.0000 C   0  0
   -1.6281   -9.9771    0.0000 N   0  0
   -2.3311  -11.2213    0.0000 O   0  0
   -0.9097  -10.3831    0.0000 O   0  0
   -4.4859  -10.0034    0.0000 O   0  0
   -4.4935   -9.1783    0.0000 C   0  0
   -5.2118   -8.7724    0.0000 C   0  0
   -3.7829   -8.7593    0.0000 C   0  0
   -4.4171  -12.5538    0.0000 C   0  0
   -4.1584  -13.3372    0.0000 C   0  0
   -3.3333  -13.3334    0.0000 C   0  0
   -3.0821  -12.5475    0.0000 S   0  0
   -2.8452  -13.9985    0.0000 C   0  0
   -3.1810  -14.7530    0.0000 C   0  0
   -2.6937  -15.4178    0.0000 C   0  0
   -1.8726  -15.3280    0.0000 C   0  0
   -1.5414  -14.5678    0.0000 C   0  0
   -2.0308  -13.9062    0.0000 C   0  0
   -1.3837  -15.9926    0.0000 O   0  0
   -1.7147  -16.7483    0.0000 C   0  0
  6  7  1  0
 12 14  1  0
  1 15  2  0
  2  4  2  0
  7  8  1  0
  7  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  2  5  2  0
 17 19  1  0
  8 10  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  3 11  1  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
 22 25  1  0
 12 13  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDR01266>
6.95860731484177

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2667   -5.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -7.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.4625    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3875    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  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 26  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 28  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 34  2  0     0  0
 27 33  1  0     0  0
 28 31  1  0     0  0
 29 18  1  0     0  0
 30 10  1  0     0  0
 31 23  2  0     0  0
 32 22  1  0     0  0
 33 29  2  0     0  0
 34 29  1  0     0  0
 35 25  2  0     0  0
 36 24  1  0     0  0
 37 35  1  0     0  0
 38 37  1  0     0  0
 32 28  2  0     0  0
 27 13  2  0     0  0
 36 37  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDR01266>
7.55284196865778

$$$$

          11280715092D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.2292   -2.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    5.6417   -2.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -2.3875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -4.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1167   -2.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6292   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -5.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5917   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6167   -5.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8417   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1292   -4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 16  1  0     0  0
 12 15  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19 21  1  0     0  0
 20  5  1  0     0  0
 21 23  1  0     0  0
 22  6  1  0     0  0
 23 18  2  0     0  0
 24 17  1  0     0  0
 25 19  1  0     0  0
 26 28  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 29 25  2  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 30  2  0     0  0
 33 29  1  0     0  0
 34 32  1  0     0  0
 24 21  2  0     0  0
 12  4  1  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.23582386760967

><pIC50 value against TTDR01266>
7.58838029403677

$$$$

          11280714522D 1   1.00000     0.00000     0

 29 29  0     1  0            999 V2000
    4.4417   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -3.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1625   -3.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8750   -3.9917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3042   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4417   -4.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5875   -2.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5917   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3042   -3.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417   -2.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1292   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0125   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -4.7042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  2  9  1  1     0  0
  4 10  1  6     0  0
 11  5  2  0     0  0
 12  6  2  0     0  0
 13  5  1  0     0  0
 14  6  1  0     0  0
 15 18  1  0     0  0
 16 15  2  0     0  0
 17 10  1  0     0  0
  7 18  1  6     0  0
 19 13  1  0     0  0
 20  9  1  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 26  2  0     0  0
  7 29  1  1     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDR01266>
8.52287874528034

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   10.6971  -25.2857    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4081  -24.8672    0.0000 C   0  0  1  0  0  0           0  0  0
   11.4011  -24.0422    0.0000 C   0  0  3  0  0  0           0  0  0
   12.1121  -23.6238    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6832  -23.6357    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1260  -25.2737    0.0000 P   0  0  3  0  0  0           0  0  0
   12.7083  -25.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6249  -24.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6300  -25.9330    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9792  -24.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    9.2625  -24.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5701  -25.5956    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3899  -24.1637    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2642  -23.6345    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5484  -23.2221    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8318  -23.6365    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8356  -24.4677    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5520  -24.8764    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1162  -23.2259    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1164  -22.3967    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4017  -21.9861    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6873  -22.4006    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6922  -23.2298    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4075  -23.6366    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3999  -21.1611    0.0000 C   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDR01266>
9.39794000867204

$$$$

  SciTegic11161115462D

 28 30  0  0  0  0            999 V2000
   -3.3179   -2.5003    0.0000 C   0  0
   -4.0341   -2.9117    0.0000 C   0  0
   -4.0358   -3.7331    0.0000 C   0  0
   -3.3231   -4.1493    0.0000 O   0  0
   -2.6069   -3.7379    0.0000 C   0  0
   -2.6035   -2.9103    0.0000 C   0  0
   -2.6035   -2.0876    0.0000 S   0  0
   -2.1912   -1.3731    0.0000 O   0  0
   -3.0162   -1.3733    0.0000 O   0  0
   -1.8889   -2.5000    0.0000 C   0  0
   -1.8901   -3.3273    0.0000 C   0  0
   -1.1753   -3.7402    0.0000 C   0  0
   -0.4588   -3.3269    0.0000 C   0  0
   -0.4617   -2.4963    0.0000 C   0  0
   -1.1771   -2.0872    0.0000 C   0  0
    0.2563   -3.7382    0.0000 O   0  0
   -4.0324   -2.0880    0.0000 C   0  0
   -4.0326   -1.2630    0.0000 O   0  0
   -4.7468   -2.5006    0.0000 N   0  0
   -5.4614   -2.0883    0.0000 O   0  0
    0.9701   -3.3246    0.0000 C   0  0
    1.6819   -3.7364    0.0000 C   0  0
    2.3952   -3.3235    0.0000 C   0  0
    2.3944   -2.4976    0.0000 C   0  0
    1.6742   -2.0864    0.0000 C   0  0
    0.9638   -2.5017    0.0000 C   0  0
    3.1101   -3.7352    0.0000 Cl  0  0
    3.1076   -2.0830    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 23 27  1  0
  7  9  2  0
 24 28  1  0
M  END

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDR01266>
8.39794000867204

$$$$

          11280715092D 1   1.00000     0.00000     0

 34 36  0     0  0            999 V2000
    6.0625   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -2.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -4.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4375   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -2.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -5.0000    0.0000 C   0  0  3  0  0  0           0  0  0
   10.3250   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 21  1  0     0  0
 13  5  1  0     0  0
 14 22  1  0     0  0
 15 14  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26  6  1  0     0  0
 27 28  2  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 13  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 31  1  0     0  0
 23 14  2  0     0  0
 11  4  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDR01266>
8.27572413039921

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3125   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11 21  2  0     0  0
 12  6  1  0     0  0
 13  8  2  0     0  0
 14 18  1  0     0  0
 15 25  2  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
 18 10  1  0     0  0
 19 16  1  0     0  0
 20  2  2  0     0  0
 21 27  1  0     0  0
 22  6  2  0     0  0
 10 23  1  1     0  0
 24 14  2  0     0  0
 25 29  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 12  1  0     0  0
 29 27  2  0     0  0
 30 26  1  0     0  0
 31  8  1  0     0  0
 32 23  1  0     0  0
 33 13  1  0     0  0
 34 32  1  0     0  0
 35 32  1  0     0  0
 36 31  2  0     0  0
 37 36  1  0     0  0
  3 13  1  0     0  0
 33 37  2  0     0  0
 11 15  1  0     0  0
 17 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.16115090926274

><pIC50 value against TTDR01266>
8.43179827593301

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    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
  4  5  1  6     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 13  1  0     0  0
 12 10  2  0     0  0
 13  6  1  0     0  0
 14  1  2  0     0  0
  6 15  1  1     0  0
 16  9  2  0     0  0
 17 11  2  0     0  0
 18  9  1  0     0  0
 19 11  1  0     0  0
 20  2  1  0     0  0
 21 19  1  0     0  0
 22 10  1  0     0  0
 23 15  1  0     0  0
 24 12  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
  7 12  1  0     0  0
 24 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.76955107862173

><pIC50 value against TTDR01266>
7.67778070526608

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2500   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15 21  2  0     0  0
 16  7  2  0     0  0
 10 17  1  1     0  0
 18 12  2  0     0  0
 19  7  1  0     0  0
 20 12  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25  8  1  0     0  0
 26 17  1  0     0  0
 27 15  1  0     0  0
 28 11  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 25  2  0     0  0
 33 35  1  0     0  0
 34 32  1  0     0  0
 35 29  2  0     0  0
  3 11  1  0     0  0
 28 34  2  0     0  0
 27 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.13667713987954

><pIC50 value against TTDR01266>
9.30980391997149

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -8.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
  3 15  1  1     0  0
 16 12  1  0     0  0
 17  4  2  0     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21  8  1  0     0  0
 22 29  1  0     0  0
 23 19  1  0     0  0
 24  6  1  0     0  0
 25 30  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 15  1  0     0  0
 29 20  2  0     0  0
 30 21  2  0     0  0
 31 16  1  0     0  0
 32 16  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
 35 27  1  0     0  0
 36 26  1  0     0  0
 37 34  1  0     0  0
 38 33  1  0     0  0
 39 35  1  0     0  0
  9 22  2  0     0  0
 25 12  2  0     0  0
 38 37  1  0     0  0
 36 39  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDR01266>
8.69897000433602

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    8.6917   -3.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    8.2917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6 10  1  6     0  0
  7 13  2  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11 25  1  0     0  0
 12  2  1  0     0  0
 13 11  1  0     0  0
 14  9  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
 19  2  2  0     0  0
 20  8  2  0     0  0
 12 21  1  1     0  0
 22 15  2  0     0  0
 23  8  1  0     0  0
 24 15  1  0     0  0
 25 27  1  0     0  0
 26 24  1  0     0  0
 27 30  1  0     0  0
 28  9  1  0     0  0
 29 21  1  0     0  0
 30 23  1  0     0  0
 31 14  1  0     0  0
 32 29  1  0     0  0
 33 29  1  0     0  0
 34 28  2  0     0  0
 35 34  1  0     0  0
  3 14  1  0     0  0
 31 35  2  0     0  0
 17  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDR01266>
9.22914798835786

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDR01266>
7.74472749489669

$$$$

          11280715122D 1   1.00000     0.00000     0

 52 56  0     0  0            999 V2000
    2.3542   -2.1917    0.0000 P   0  0  3  0  0  0           0  0  0
    0.9292   -2.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6500   -2.6125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3417   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875   -2.1875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0125   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0750   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -2.5875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.6417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3250   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2250   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -1.3417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5000   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5792   -2.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -0.9417    0.0000 S   0  0  0  0  0  0           0  0  0
    7.3625   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7792   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0625   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042    0.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7625   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2750   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5375   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3500   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6458   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1125   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3583   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 26  1  0     0  0
 25 13  1  0     0  0
 26  9  1  0     0  0
 27 32  1  0     0  0
 28 22  1  0     0  0
 29 18  1  0     0  0
 30 38  1  0     0  0
 31 33  1  0     0  0
 32 34  2  0     0  0
 33 30  2  0     0  0
 34 30  1  0     0  0
 35 28  1  0     0  0
 36 27  1  0     0  0
 37 14  1  0     0  0
 38 24  1  0     0  0
 39 16  1  0     0  0
 40 29  2  0     0  0
 41 29  1  0     0  0
 42 35  1  0     0  0
 43 35  2  0     0  0
 44 36  1  0     0  0
 45 37  2  0     0  0
 46 45  1  0     0  0
 47 42  2  0     0  0
 48 41  2  0     0  0
 49 40  1  0     0  0
 50 43  1  0     0  0
 51 48  1  0     0  0
 52 50  2  0     0  0
 51 49  2  0     0  0
 27 31  2  0     0  0
 16  7  1  0     0  0
 52 47  1  0     0  0
 46 39  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDR01266>
9.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    5.7000   -7.3167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1750   -7.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2167   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -5.2042    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -8.2125    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3917   -7.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.5042    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7750   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -8.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.1042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  7  1  0     0  0
 16  6  2  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20 23  2  0     0  0
 21 12  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 18  1  0     0  0
 15 17  2  0     0  0
 19 10  2  0     0  0
M  CHG  2   4   1  11  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 24  0     0  0            999 V2000
    5.1125   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -2.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9917   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.8000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2917   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9917   -4.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.6792    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  2  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15  4  1  0     0  0
 16  3  1  0     0  0
 17 10  1  0     0  0
 18  6  1  0     0  0
 19  5  1  0     0  0
 20  7  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDR01266>
7.42021640338319

$$$$

          11280714572D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    6.3125   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -2.4500    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0000   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.8625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5625   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -2.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.4667   -0.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -0.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9125   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2250   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  3  1  0     0  0
  4  5  1  1     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12  2  2  0     0  0
 13  8  2  0     0  0
 14  9  2  0     0  0
 15  7  2  0     0  0
  6 16  1  6     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 26  1  0     0  0
 10 22  1  1     0  0
 23 17  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 27  1  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  7 11  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.61978875828839

><pIC50 value against TTDR01266>
6.27490547891853

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    8.0087  -13.0696    0.0000 N   0  0
    8.3008  -13.8407    0.0000 N   0  0
    9.1250  -13.8043    0.0000 C   0  0
    9.3451  -13.0092    0.0000 N   0  0
    8.6569  -12.5543    0.0000 N   0  0
    9.5870  -14.4879    0.0000 C   0  0
    9.2242  -15.2294    0.0000 C   0  0
    9.6855  -15.9124    0.0000 C   0  0
   10.5094  -15.8543    0.0000 C   0  0
   10.8697  -15.1074    0.0000 C   0  0
   10.4062  -14.4275    0.0000 C   0  0
   10.9724  -16.5372    0.0000 O   0  0
   10.6125  -17.2796    0.0000 C   0  0
    0.8625  -12.3041    0.0000 C   0  0
    0.8625  -13.1291    0.0000 C   0  0
    1.5745  -13.5375    0.0000 O   0  0
    2.2865  -13.1291    0.0000 C   0  0
    2.2865  -12.3041    0.0000 C   0  0
    1.5745  -11.8875    0.0000 C   0  0
    0.8351  -11.5014    0.0000 C   0  0
    0.1393  -11.9447    0.0000 N   0  0
    0.7992  -10.6772    0.0000 O   0  0
   -0.5925  -11.5636    0.0000 O   0  0
    2.2833  -11.4708    0.0000 S   0  0
    3.0010  -11.8777    0.0000 C   0  0
    2.6917  -10.7541    0.0000 O   0  0
    1.6958  -10.8833    0.0000 O   0  0
    3.0037  -12.7011    0.0000 C   0  0
    3.7205  -13.1079    0.0000 C   0  0
    4.4327  -12.6897    0.0000 C   0  0
    4.4236  -11.8605    0.0000 C   0  0
    3.7062  -11.4574    0.0000 C   0  0
    5.1509  -13.0957    0.0000 O   0  0
    5.8616  -12.6766    0.0000 C   0  0
    6.5798  -13.0826    0.0000 C   0  0
    7.2905  -12.6636    0.0000 C   0  0
   11.0755  -17.9625    0.0000 F   0  0
    9.7896  -17.3391    0.0000 F   0  0
   10.1958  -17.9917    0.0000 F   0  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
 30 31  1  0
 20 22  2  0
 31 32  2  0
 32 25  1  0
 15 16  1  0
 30 33  1  0
 21 23  1  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 19 24  1  0
 35 36  1  0
 17 18  1  0
 24 25  1  0
 18 19  1  0
 24 26  2  0
 24 27  2  0
 19 20  1  0
 25 28  2  0
 14 15  1  0
 28 29  1  0
 20 21  1  0
 29 30  2  0
 14 19  1  0
 36  1  1  0
  7  8  1  0
 13 37  1  0
  8  9  2  0
 13 38  1  0
  9 10  1  0
 13 39  1  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDR01266>
6.76955107862173

$$$$

          11280715102D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    4.0792   -4.8542    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4875   -4.2667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7750   -4.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -4.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6625   -5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1917   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6250   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -2.2000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17  3  1  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
 20 14  1  0     0  0
 21 14  2  0     0  0
 22 19  1  0     0  0
 23 21  1  0     0  0
 24 20  2  0     0  0
 25 23  2  0     0  0
 13 15  2  0     0  0
 25 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDR01266>
7.72124639904717

$$$$

          11280714522D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    5.7917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 29  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 30  1  0     0  0
 30 25  1  0     0  0
 31 21  2  0     0  0
 32 26  1  0     0  0
 33 31  1  0     0  0
  3 11  1  0     0  0
 33 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDR01266>
9.30102999566398

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 22  0     0  0            999 V2000
    6.1667   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1875   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3375   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1542   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -3.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3375   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -5.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -5.5000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0375   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22 18  1  0     0  0
 23  8  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.16115090926274

><pIC50 value against TTDR01266>
7.10237290870956

$$$$

          11280715112D 1   1.00000     0.00000     0

 53 56  0     0  0            999 V2000
   10.7667   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -7.9792    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0917   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4167   -7.2542    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2667   -7.8917    0.0000 P   0  0  3  0  0  0           0  0  0
    9.4042   -8.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -4.9167    0.0000 N   0  3  0  0  0  0           0  0  0
   10.8417   -8.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8417   -7.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -8.3042    0.0000 C   0  0  3  0  0  0           0  0  0
   10.7875   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1292   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -8.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8500   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4000   -8.0167    0.0000 O   0  5  0  0  0  0           0  0  0
   10.8292   -4.5500    0.0000 O   0  5  0  0  0  0           0  0  0
   12.0917   -6.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5000   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4167   -9.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -9.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -8.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1917   -9.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4792   -8.6875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5167   -9.4167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6375   -8.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -9.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2167   -7.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9667   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792  -10.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1667   -9.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -7.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6750   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5917  -11.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792  -10.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5 15  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14 11  2  0     0  0
 15 12  1  0     0  0
 16  8  1  0     0  0
 17  3  1  0     0  0
 18  4  1  0     0  0
 19  7  1  0     0  0
 20  4  2  0     0  0
 21  7  2  0     0  0
 22  5  2  0     0  0
 23  6  2  0     0  0
 24 10  1  0     0  0
 25 12  1  0     0  0
 26 14  1  0     0  0
 27 13  2  0     0  0
 28 16  2  0     0  0
 29 13  1  0     0  0
 30  5  1  0     0  0
 31 16  1  0     0  0
 32  8  1  0     0  0
 33 25  1  0     0  0
 34 29  1  0     0  0
 35 24  1  0     0  0
 36 32  1  0     0  0
 37 33  1  0     0  0
 38 34  1  0     0  0
 39 35  1  0     0  0
 40 35  2  0     0  0
 41 37  1  0     0  0
 42 38  1  0     0  0
 43 38  2  0     0  0
 44 37  2  0     0  0
 45 44  1  0     0  0
 46 41  2  0     0  0
 47 42  2  0     0  0
 48 39  2  0     0  0
 49 40  1  0     0  0
 50 43  1  0     0  0
 51 45  2  0     0  0
 52 50  2  0     0  0
 53 49  2  0     0  0
 26 17  2  0     0  0
 51 46  1  0     0  0
 53 48  1  0     0  0
 52 47  1  0     0  0
M  CHG  4   4   1   7   1  18  -1  19  -1
M  END

><pIC50 value against TTDC00104>
6.58502665202918

><pIC50 value against TTDR01266>
7.60205999132796

$$$$

          11280715012D 1   1.00000     0.00000     0

 33 34  0     1  0            999 V2000
    1.3917   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4375   -5.7667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -5.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1625   -4.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6833   -5.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -5.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -2.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -7.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -7.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -7.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4375   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -8.1000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14  9  1  0     0  0
 15 13  1  0     0  0
 16 17  1  0     0  0
 17 20  1  0     0  0
  6 18  1  1     0  0
 19 12  1  0     0  0
 20 26  1  0     0  0
 21 14  2  0     0  0
 22 14  1  0     0  0
 23 16  1  0     0  0
 24 16  2  0     0  0
 25 18  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
 30 22  2  0     0  0
 31 23  2  0     0  0
 32 28  2  0     0  0
 33 30  1  0     0  0
 33 29  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.50863830616573

><pIC50 value against TTDR01266>
8.69897000433602

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21 19  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 24 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDR01266>
7.04575749056067

$$$$

          03140815512D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   -4.0064   -4.9960    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2919   -5.4085    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.0064   -4.1710    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2919   -6.2335    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5775   -6.6460    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0064   -6.6460    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5775   -4.9960    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7210   -5.4085    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4354   -4.9960    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5775   -4.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8630   -5.4085    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.1550   -5.8164    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1571   -6.6346    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4499   -7.0424    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2583   -6.6331    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2550   -5.8119    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4528   -5.4077    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2752   -6.1231    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4439   -4.6978    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8630   -3.7585    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1501   -4.1758    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4360   -3.7640    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4356   -2.9381    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1551   -2.5258    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8662   -2.9399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9737   -7.0441    0.0000 F   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.62160209905186

><pIC50 value against TTDR01266>
7.92081875395237

$$$$

          11280715122D 1   1.00000     0.00000     0

 52 57  0     0  0            999 V2000
    4.7917   -2.4167    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -2.8375    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -2.4125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9417   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6000   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1542    0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5 11  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  5  1  0     0  0
 18  1  2  0     0  0
 19  3  1  0     0  0
 20  6  2  0     0  0
 21 24  2  0     0  0
 22 17  1  0     0  0
 23  7  2  0     0  0
 24 22  1  0     0  0
 25 13  2  0     0  0
 26  7  1  0     0  0
 27  1  1  0     0  0
 28 30  2  0     0  0
 29 13  1  0     0  0
 30 31  1  0     0  0
 31 22  2  0     0  0
 32 26  1  0     0  0
 33 19  1  0     0  0
 34 32  1  0     0  0
 35 14  1  0     0  0
 36 16  1  0     0  0
 37 21  1  0     0  0
 38 28  1  0     0  0
 39 33  2  0     0  0
 40 33  1  0     0  0
 41 34  2  0     0  0
 42 34  1  0     0  0
 43 35  2  0     0  0
 44 37  2  0     0  0
 45 43  1  0     0  0
 46 38  2  0     0  0
 47 40  2  0     0  0
 48 41  1  0     0  0
 49 42  2  0     0  0
 50 39  1  0     0  0
 51 47  1  0     0  0
 52 49  1  0     0  0
 51 50  2  0     0  0
 28 21  1  0     0  0
 46 44  1  0     0  0
 16  8  1  0     0  0
 52 48  2  0     0  0
 45 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.48148606012211

><pIC50 value against TTDR01266>
6.63827216398241

$$$$

          11280715202D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
   -2.5333    2.0333    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0875    2.0208    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8125    2.4458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2500    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5333    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583    2.7458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3708    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2458    0.7875    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8208    0.7875    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2500    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9708    2.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7917    0.3375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3625    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2458   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -2.9792    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.9708    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5167   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  1  3  1  1     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 12  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  5  1  0     0  0
 12  6  1  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 18  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19 15  1  0     0  0
 20 29  2  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 19  1  0     0  0
 28 19  2  0     0  0
 29 28  1  0     0  0
 30 27  2  0     0  0
  8 11  1  0     0  0
 24 23  1  0     0  0
 18 22  2  0     0  0
 20 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.58502665202918

><pIC50 value against TTDR01266>
9.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7000   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -8.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 17  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 25  2  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 17 19  2  0     0  0
 26 18  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDR01266>
7.92081875395237

$$$$

  SciTegic05161214222D

 28 30  0  0  0  0            999 V2000
   -0.4167  -16.4042    0.0000 O   0  0
    0.3833  -16.6208    0.0000 S   0  0
    0.1710  -15.8197    0.0000 O   0  0
    1.6208  -18.7208    0.0000 O   0  0
    0.7958  -18.7208    0.0000 S   0  0
    1.2083  -19.4353    0.0000 O   0  0
    1.2087  -16.6252    0.0000 C   0  0
    0.1265  -17.4087    0.0000 C   0  0
    0.7955  -17.8958    0.0000 N   0  0
    1.4608  -17.4095    0.0000 C   0  0  2  0  0  0
    2.2454  -17.6645    0.0000 C   0  0
    2.4169  -18.4714    0.0000 O   0  0
    2.8586  -17.1125    0.0000 N   0  0
    3.6432  -17.3675    0.0000 O   0  0
    0.0823  -19.1340    0.0000 C   0  0
   -0.6321  -18.7206    0.0000 C   0  0
   -1.3456  -19.1331    0.0000 C   0  0
   -1.3453  -19.9590    0.0000 C   0  0
   -0.6254  -20.3706    0.0000 C   0  0
    0.0853  -19.9557    0.0000 C   0  0
   -2.0588  -20.3731    0.0000 O   0  0
   -2.7742  -19.9623    0.0000 C   0  0
   -2.7725  -19.1401    0.0000 C   0  0
   -3.4871  -18.7294    0.0000 C   0  0
   -4.2016  -19.1436    0.0000 C   0  0
   -4.1970  -19.9728    0.0000 C   0  0
   -3.4819  -20.3799    0.0000 C   0  0
   -4.9176  -18.7337    0.0000 Cl  0  0
  9  5  1  0
  5 15  1  0
  2  1  2  0
 15 16  2  0
  2  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  9 10  1  0
 18 19  1  0
 10  7  1  0
 19 20  2  0
 20 15  1  0
  3  2  2  0
 18 21  1  0
 10 11  1  1
 21 22  1  0
  7  2  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
  5  4  2  0
 24 25  2  0
 11 13  1  0
 25 26  1  0
  6  5  2  0
 26 27  2  0
 27 22  1  0
 13 14  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDR01266>
8.39794000867204

$$$$

  SciTegic08041117222D

 35 37  0  0  0  0            999 V2000
   22.6250  -13.3667    0.0000 S   0  0
   23.0319  -12.6490    0.0000 O   0  0
   22.2069  -12.6554    0.0000 O   0  0
   21.9162  -13.7833    0.0000 C   0  0
   21.2042  -14.2000    0.0000 C   0  0
   21.2042  -15.0250    0.0000 C   0  0
   21.9162  -15.4333    0.0000 O   0  0
   22.6282  -15.0250    0.0000 C   0  0
   22.6282  -14.2000    0.0000 C   0  0
   21.1958  -13.3708    0.0000 C   0  0
   23.3427  -13.7736    0.0000 C   0  0
   23.3453  -14.5969    0.0000 C   0  0
   24.0622  -15.0037    0.0000 C   0  0
   24.7744  -14.5856    0.0000 C   0  0
   24.7652  -13.7564    0.0000 C   0  0
   24.0478  -13.3533    0.0000 C   0  0
   21.1929  -12.5458    0.0000 O   0  0
   20.4828  -13.7859    0.0000 N   0  0
   19.7669  -13.3759    0.0000 O   0  0
   25.4926  -14.9915    0.0000 O   0  0
   26.2033  -14.5725    0.0000 C   0  0
   26.9215  -14.9785    0.0000 C   0  0
   27.6321  -14.5594    0.0000 C   0  0
   28.3504  -14.9654    0.0000 C   0  0
   29.0610  -14.5463    0.0000 N   0  0
   29.7792  -14.9523    0.0000 C   0  0
   29.7839  -15.7761    0.0000 C   0  0
   30.5013  -16.1819    0.0000 C   0  0
   31.2130  -15.7628    0.0000 C   0  0
   31.2027  -14.9336    0.0000 C   0  0
   30.4848  -14.5315    0.0000 C   0  0
   31.9317  -16.1678    0.0000 N   0  0
   28.3579  -15.7903    0.0000 O   0  0
   31.9404  -16.9928    0.0000 C   0  0
   32.6418  -15.7479    0.0000 C   0  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 24 33  2  0
 16 11  1  0
 32 34  1  0
  8  9  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDR01266>
7

$$$$

          11280715052D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  6     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 10  2  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 11 17  1  1     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 24  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
  6 12  1  0     0  0
 25 31  2  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDR01266>
7.76955107862173

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    4.7792   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2542   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.3417   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.3000   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8750   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    4.2542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -7.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6917   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4292   -7.5125    0.0000 C   0  0  3  0  0  0           0  0  0
    5.3000   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6 12  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11 23  2  0     0  0
 12 17  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  6  1  0     0  0
 17 10  2  0     0  0
 18  6  2  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 16  1  0     0  0
 22 25  2  0     0  0
 23 26  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 24  2  0     0  0
 27 20  1  0     0  0
 28  4  2  0     0  0
 29 28  1  0     0  0
 30 29  2  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 21  1  0     0  0
 17 30  1  0     0  0
 22 11  1  0     0  0
M  CHG  2   3   1  13  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    3.9042   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5750   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3792   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0042   -7.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5417   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0000   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -7.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3375   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2292   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7917   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -8.0917    0.0000 F   0  0  0  0  0  0           0  0  0
    1.8167   -6.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -8.1292    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 19  1  0     0  0
 30 34  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 25  1  0     0  0
 34 26  2  0     0  0
 35 30  1  0     0  0
 36 24  1  0     0  0
 37  7  2  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 21 39  1  0     0  0
 27 14  2  0     0  0
 33 30  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDR01266>
8.85387196432176

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    6.0417   -1.7750    0.0000 S   0  0  3  0  0  0           0  0  0
    1.5125    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7500   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375    0.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2167   -1.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -1.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1000   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0375   -0.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -1.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1333    0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2000   -0.3042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.5250   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.2292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  6     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  8 29  1  1     0  0
 27 28  1  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.34678748622466

><pIC50 value against TTDR01266>
6.72124639904717

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.8542   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5167   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3375   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9542   -7.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4250   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.4917   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8125   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9417   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3375   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4042   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7667   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5500   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2000   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7917   -8.0292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -8.1292    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 31  2  0     0  0
 27 32  1  0     0  0
 28 19  1  0     0  0
 29 33  2  0     0  0
 30 12  1  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 25  1  0     0  0
 34 24  2  0     0  0
 35 29  1  0     0  0
 36  7  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 21 38  1  0     0  0
 26 14  1  0     0  0
 34 29  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDR01266>
7.49485002168009

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
    7.0030  -25.0753    0.0000 C   0  0
    6.2868  -25.4867    0.0000 C   0  0
    6.2850  -26.3081    0.0000 C   0  0
    6.9977  -26.7243    0.0000 N   0  0
    7.7139  -26.3129    0.0000 C   0  0
    7.7174  -25.4853    0.0000 C   0  0
    7.7173  -24.6626    0.0000 S   0  0
    8.1297  -23.9481    0.0000 O   0  0
    7.3047  -23.9483    0.0000 O   0  0
    8.4319  -25.0750    0.0000 C   0  0
    8.4307  -25.9023    0.0000 C   0  0
    9.1456  -26.3152    0.0000 C   0  0
    9.8620  -25.9019    0.0000 C   0  0
    9.8591  -25.0713    0.0000 C   0  0
    9.1438  -24.6622    0.0000 C   0  0
   10.5771  -26.3132    0.0000 O   0  0
    6.2884  -24.6630    0.0000 C   0  0
    6.2882  -23.8380    0.0000 O   0  0
    5.5740  -25.0756    0.0000 N   0  0
    4.8594  -24.6633    0.0000 O   0  0
   11.2909  -25.8996    0.0000 C   0  0
   12.0027  -26.3114    0.0000 C   0  0
   12.7160  -25.8985    0.0000 C   0  0
   12.7152  -25.0726    0.0000 C   0  0
   11.9950  -24.6614    0.0000 C   0  0
   11.2847  -25.0767    0.0000 C   0  0
    6.9948  -27.5493    0.0000 C   0  0
    7.7076  -27.9603    0.0000 C   0  0
   13.4285  -24.6580    0.0000 C   0  0
   14.1441  -25.0685    0.0000 C   0  0
   13.4261  -23.8330    0.0000 C   0  0
    6.2797  -27.9608    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 24 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 27 32  1  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDR01266>
8.74472749489669

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 16  1  0     0  0
 14 24  1  0     0  0
 15 14  1  0     0  0
 16 10  1  0     0  0
 17  2  2  0     0  0
 18  6  2  0     0  0
 19 14  2  0     0  0
 20 15  1  0     0  0
 10 21  1  1     0  0
 22 19  1  0     0  0
 23 13  2  0     0  0
 24 11  1  0     0  0
 25 13  1  0     0  0
 26 25  1  0     0  0
 27  8  1  0     0  0
 28 21  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
  3 12  1  0     0  0
 29 33  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.03621217265444

><pIC50 value against TTDR01266>
9.30980391997149

$$$$

  Mrv0541 04051115152D          

 30 32  0  0  0  0            999 V2000
    1.9412    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -2.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -3.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042    3.7305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    2.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    3.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    1.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    1.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6547    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.7628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5732    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.8234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    2.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4841    1.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314   -3.5391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9295   -2.4121    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1045   -3.8411    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
8.0268721464003

$$$$

  SciTegic04301217312D

 56 61  0  0  0  0            999 V2000
   25.3429   -3.7075    0.0000 S   0  0
   25.7582   -2.9946    0.0000 O   0  0
   24.9332   -2.9914    0.0000 O   0  0
   13.2954    1.7917    0.0000 C   0  0
   13.7079    1.0772    0.0000 N   0  0
   12.5833    3.0250    0.0000 N   0  0
   12.5833    2.2000    0.0000 C   0  0
   14.0074    2.2000    0.0000 C   0  0
   14.0074    3.0250    0.0000 N   0  0
   13.2954    3.4417    0.0000 C   0  0
   13.2954    4.2667    0.0000 O   0  0
   11.8695    1.7865    0.0000 O   0  0
   14.7212    1.7865    0.0000 O   0  0
   12.7244    1.1886    0.0000 C   0  0
   11.9162    1.3845    0.0000 C   0  0
   11.3455    0.7821    0.0000 C   0  0
   11.5822   -0.0149    0.0000 C   0  0
   12.3949   -0.2062    0.0000 C   0  0
   12.9620    0.3976    0.0000 C   0  0
   11.0159   -0.6148    0.0000 O   0  0
   11.2523   -1.4052    0.0000 C   0  0
   10.6822   -2.0017    0.0000 C   0  0
   10.9181   -2.7915    0.0000 C   0  0
   11.7215   -2.9826    0.0000 C   0  0
   12.2888   -2.3778    0.0000 C   0  0
   12.0501   -1.5903    0.0000 C   0  0
   13.2924    0.3605    0.0000 C   0  0
   13.7014   -0.3518    0.0000 C   0  0
   14.5267   -0.3561    0.0000 N   0  0
   14.9414    0.3583    0.0000 C   0  0
   14.5308    1.0768    0.0000 C   0  0
   14.9365   -1.0721    0.0000 C   0  0
   15.7615   -1.0752    0.0000 C   0  0
   16.1713   -1.7912    0.0000 O   0  0
   16.9963   -1.7943    0.0000 C   0  0
   17.4061   -2.5104    0.0000 C   0  0
   18.2311   -2.5135    0.0000 O   0  0
   18.6409   -3.2295    0.0000 C   0  0
   19.4659   -3.2326    0.0000 C   0  0
   19.8757   -3.9487    0.0000 O   0  0
   20.7007   -3.9518    0.0000 C   0  0
   21.1105   -4.6678    0.0000 C   0  0
   21.9355   -4.6709    0.0000 N   0  0
   22.4165   -5.3382    0.0000 N   0  0
   23.2021   -5.0862    0.0000 N   0  0
   23.2053   -4.2612    0.0000 C   0  0
   22.4216   -4.0034    0.0000 C   0  0
   23.8745   -3.7787    0.0000 C   0  0
   24.6269   -4.1171    0.0000 N   0  0
   26.0558   -4.1227    0.0000 C   0  0
   26.0482   -4.9469    0.0000 C   0  0
   26.7603   -5.3620    0.0000 C   0  0
   27.4773   -4.9522    0.0000 C   0  0
   27.4778   -4.1229    0.0000 C   0  0
   26.7652   -3.7115    0.0000 C   0  0
   28.1908   -5.3665    0.0000 F   0  0
  4 14  1  0
  6  7  1  0
 14 15  2  0
  6 10  1  0
  5 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 16  1  0
 29 32  1  0
  7  4  1  0
 32 33  1  0
 16 17  2  0
 33 34  1  0
  4  8  1  0
 34 35  1  0
 17 18  1  0
 35 36  1  0
  8  9  1  0
 36 37  1  0
 18 19  2  0
 37 38  1  0
 19 14  1  0
 38 39  1  0
  9 10  1  0
 39 40  1  0
 17 20  1  0
 40 41  1  0
  1  3  2  0
 41 42  1  0
 20 21  1  0
 42 43  1  0
 43 44  1  0
 10 11  2  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
  7 12  2  0
 46 48  1  0
 23 24  2  0
 48 49  1  0
 49  1  1  0
  1 50  1  0
 24 25  1  0
 50 51  2  0
  8 13  2  0
 51 52  1  0
 25 26  2  0
 52 53  2  0
 26 21  1  0
 53 54  1  0
  5 27  1  0
 54 55  2  0
 55 50  1  0
  2  1  2  0
 53 56  1  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDR01266>
7.72124639904717

$$$$

  CDK    5/12/10,14:52
 
 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.4992   -1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -1.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0702   -0.2047    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886    0.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3535    1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7847    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2136    1.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929    2.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3588   -0.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -1.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -2.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746   -0.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2136   -1.4423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  7  1  0  0  0  0 
 13 14  2  0  0  0  0 
  2  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
  4  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 10  1  0  0  0  0 
  4  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  5  1  6  0  0  0 
 18 19  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 20 21  1  0  0  0  0 
  9 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
 14 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 12  2  0  0  0  0 
  8 24  1  0  0  0  0 
 10 23  2  0  0  0  0 
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 26  1  0  0  0  0 
 23 13  1  0  0  0  0 
  1 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.82390874094432

><pIC50 value against TTDR01266>
5.69897000433602

$$$$

          11280715482D 1   1.00000     0.00000     0

 40 43  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 17  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 34  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 11  1  0     0  0
 33 10  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 18  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 40 36  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.60205999132796

><pIC50 value against TTDR01266>
6.99567862621736

$$$$

          11280714592D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.4375   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.9167   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5292   -7.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    7.0042   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.9625   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7500   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -7.5167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.5292   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    4.9167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4375   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9542   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  8  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 21  2  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 15  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25 19  1  0     0  0
 26  5  2  0     0  0
 27 28  2  0     0  0
 28 26  1  0     0  0
  9 27  1  0     0  0
 12 20  1  0     0  0
M  CHG  4   3   1   4   1  13  -1  14  -1
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDR01266>
8

$$$$

  CDK    9/16/09,9:58

 34 37  0  0  0  0  0  0  0  0999 V2000
    6.8831   -2.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103   -2.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -1.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130   -2.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5961   -3.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3076   -4.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0218   -4.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0187   -3.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1648   -3.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4508   -2.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -3.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7544   -4.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0481   -4.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268   -4.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -3.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2695   -2.2069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -2.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2006   -3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1700   -2.7005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182   -4.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9690   -2.9314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5683   -1.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913   -1.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
 16 17  2  0  0  0  0 
  3  4  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 20 22  2  0  0  0  0 
  5  2  2  0  0  0  0 
 23 21  1  1  0  0  0 
 23 24  1  0  0  0  0 
  3 11  1  0  0  0  0 
  1  6  2  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  1  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 31  1  0  0  0  0 
 14 15  2  0  0  0  0 
 25 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  3  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDR01266>
5.69897000433602

$$$$

  Mrv0541 04051115152D          

 23 22  0  0  0  0            999 V2000
    0.4242    0.3650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260    2.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044    1.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463   -1.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    0.2091    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5044   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.1941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2763   -0.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5463    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4661   -0.7263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1961   -1.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -0.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1961    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1541   -1.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  1  1  6  0  0  0
 19  2  1  0  0  0  0
 10  3  2  0  0  0  0
 17  4  1  0  0  0  0
  4 21  2  0  0  0  0
 12  5  1  0  0  0  0
  6  7  1  0  0  0  0
 10  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.38721614328026

><pIC50 value against TTDR01266>
9.32790214206428

$$$$

          03140815512D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   -4.4464  -16.6195    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7319  -17.0320    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.4464  -15.7945    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7319  -17.8570    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0175  -18.2695    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4464  -18.2695    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0175  -16.6195    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1610  -17.0320    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8754  -16.6195    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0175  -15.7945    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3030  -17.0320    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.5950  -17.4400    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5971  -18.2581    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8899  -18.6660    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1817  -18.2568    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1850  -17.4355    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8928  -17.0313    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7152  -17.7467    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8839  -16.3214    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3030  -15.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5901  -15.7994    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8761  -15.3876    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8756  -14.5617    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5951  -14.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3062  -14.5636    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5337  -18.6677    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5355  -19.4928    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2508  -19.9036    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2527  -20.7286    0.0000 I   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  4  1  6     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.65757731917779

><pIC50 value against TTDR01266>
8.52287874528034

$$$$

          03140815512D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    5.1696  -18.6867    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8840  -19.0992    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1696  -17.8616    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8840  -19.9242    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5986  -20.3367    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1696  -20.3367    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5986  -18.6867    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4551  -19.0992    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5986  -17.8616    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3131  -19.0992    0.0000 S   0  0  3  0  0  0           0  0  0
    8.0210  -19.5071    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0190  -20.3253    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7261  -20.7330    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4344  -20.3239    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4309  -19.5025    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7233  -19.0984    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9009  -19.8139    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7321  -18.3886    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3131  -17.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0260  -17.8665    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7399  -17.4547    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7404  -16.6288    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0209  -16.2164    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3099  -16.6306    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1497  -20.7348    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1516  -21.5598    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4544  -16.2153    0.0000 Br  0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  2  4  1  6     0  0
 14 15  1  0     0  0
  1  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 17  2  0     0  0
  7  9  1  0     0  0
 10 18  2  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  4  6  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 14 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  2  7  1  0     0  0
 22 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.21324857785444

><pIC50 value against TTDR01266>
5.17005330405836

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    2.8167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -4.5292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3792   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8625   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9000   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7417   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2792   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.2917   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4917   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.8000    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4792   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -6.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4167   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  6     0  0
  5 10  1  1     0  0
 11  4  2  0     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 24  1  0     0  0
 18 26  1  0     0  0
 19 15  2  0     0  0
 20 16  2  0     0  0
 21 15  1  0     0  0
 22 16  1  0     0  0
 23 14  1  0     0  0
 24 22  2  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 27 19  1  0     0  0
 28 17  1  0     0  0
 29 18  1  0     0  0
 30 13  1  0     0  0
 31 29  1  0     0  0
 25 17  2  0     0  0
 27 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.36653154442041

><pIC50 value against TTDR01266>
9.34678748622466

$$$$

          11280715102D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    3.9250   -3.4792    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3292   -2.8917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6167   -3.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9042   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5042   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -4.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1292   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -3.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8917   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 17  2  0     0  0
 15  8  1  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 14  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 15  1  0     0  0
 23 15  2  0     0  0
 24 19  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 27 25  2  0     0  0
 14 16  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDR01266>
7.88605664769316

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.0917   -7.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5667   -7.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -4.6667    0.0000 N   0  3  0  0  0  0           0  0  0
    5.0500   -6.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6042   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -8.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6167   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -4.9667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1375   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0500   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0000   -5.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6042   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 21  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  6  2  0     0  0
 19  6  1  0     0  0
 20 23  1  0     0  0
 21 24  2  0     0  0
 22 15  1  0     0  0
 23 22  2  0     0  0
 24 22  1  0     0  0
 25 19  2  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28 17  1  0     0  0
 29 27  1  0     0  0
 26 27  2  0     0  0
 20 10  2  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDR01266>
8.22184874961636

$$$$

          11280715052D 1   1.00000     0.00000     0

 23 22  0     1  0            999 V2000
    5.0542   -2.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -2.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -2.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -1.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -3.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  1  8  1  1     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
 11  7  2  0     0  0
 12  4  1  0     0  0
  6 13  1  1     0  0
 14  7  1  0     0  0
  5 15  1  6     0  0
 16 12  1  0     0  0
 17  8  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20 18  1  0     0  0
 21 17  1  0     0  0
 22 17  1  0     0  0
 23 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.32790214206428

><pIC50 value against TTDR01266>
9.27572413039921

$$$$

  SciTegic04301217312D

 65 70  0  0  0  0            999 V2000
    1.0091   -6.6495    0.0000 N   0  0
    1.4375   -7.3686    0.0000 C   0  0
    2.2712   -7.3586    0.0000 C   0  0
    2.6829   -8.0735    0.0000 O   0  0
    3.5124   -8.0718    0.0000 C   0  0
    3.9243   -8.7869    0.0000 C   0  0
    4.7537   -8.7852    0.0000 O   0  0
    5.1697   -9.5001    0.0000 C   0  0
    5.9991   -9.4984    0.0000 C   0  0
    6.4109  -10.2134    0.0000 O   0  0
    7.2404  -10.2117    0.0000 C   0  0
    7.6521  -10.9266    0.0000 C   0  0
    8.4816  -10.9249    0.0000 O   0  0
    8.8941  -11.6397    0.0000 C   0  0
    9.7246  -11.6394    0.0000 C   0  0
   10.2831  -12.2559    0.0000 N   0  0
   11.0256  -11.9210    0.0000 N   0  0
   10.9461  -11.0990    0.0000 N   0  0
   10.1382  -10.9245    0.0000 C   0  0
   11.5721  -10.5556    0.0000 C   0  0
   11.4135   -9.7441    0.0000 C   0  0
   12.0353   -9.2088    0.0000 O   0  0
   11.8808   -8.4014    0.0000 C   0  0
   12.5069   -7.8662    0.0000 C   0  0
   12.3566   -7.0588    0.0000 O   0  0
   12.9786   -6.5277    0.0000 C   0  0
   12.8283   -5.7162    0.0000 C   0  0
   13.4543   -5.1851    0.0000 O   0  0
   13.3040   -4.3735    0.0000 C   0  0
   13.9301   -3.8424    0.0000 C   0  0
   13.7799   -3.0350    0.0000 O   0  0
   14.4059   -2.4997    0.0000 C   0  0
   15.1829   -2.7727    0.0000 C   0  0
   15.8083   -2.2411    0.0000 C   0  0
   15.6589   -1.4300    0.0000 C   0  0
   14.8825   -1.1570    0.0000 N   0  0
   14.2548   -1.6915    0.0000 C   0  0
   13.4749   -1.4173    0.0000 F   0  0
   -0.2298   -4.5026    0.0000 C   0  0
    0.1829   -5.2175    0.0000 N   0  0
   -0.9505   -3.2603    0.0000 N   0  0
   -0.9505   -4.0899    0.0000 C   0  0
    0.4910   -4.0857    0.0000 C   0  0
    0.4910   -3.2561    0.0000 N   0  0
   -0.2214   -2.8433    0.0000 C   0  0
   -0.2173   -2.0179    0.0000 O   0  0
   -1.6691   -4.5120    0.0000 O   0  0
    1.2094   -4.4995    0.0000 O   0  0
   -0.8219   -5.0892    0.0000 C   0  0
   -1.6014   -4.8725    0.0000 C   0  0
   -2.1849   -5.4502    0.0000 C   0  0
   -1.9772   -6.2394    0.0000 C   0  0
   -1.2017   -6.4640    0.0000 C   0  0
   -0.6134   -5.8849    0.0000 C   0  0
   -2.5606   -6.8146    0.0000 O   0  0
   -2.3575   -7.6055    0.0000 C   0  0
   -2.9445   -8.1814    0.0000 C   0  0
   -2.7461   -8.9716    0.0000 C   0  0
   -1.9546   -9.2088    0.0000 C   0  0
   -1.3620   -8.6328    0.0000 C   0  0
   -1.5675   -7.8323    0.0000 C   0  0
   -0.2304   -5.9348    0.0000 C   0  0
    0.1829   -6.6475    0.0000 C   0  0
    1.4237   -5.9329    0.0000 C   0  0
    1.0129   -5.2181    0.0000 C   0  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
  1  2  1  0
 35 36  1  0
 36 37  2  0
 37 32  1  0
  2  3  1  0
 37 38  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 41 42  1  0
 51 52  2  0
 45 46  2  0
 52 53  1  0
 53 54  2  0
 54 49  1  0
 42 47  2  0
 52 55  1  0
 39 40  1  0
 55 56  1  0
 43 48  2  0
 56 57  2  0
 41 45  1  0
 57 58  1  0
 42 39  1  0
 58 59  2  0
 59 60  1  0
 60 61  2  0
 61 56  1  0
 39 43  1  0
 39 49  1  0
 43 44  1  0
 49 50  2  0
 44 45  1  0
 50 51  1  0
 40 62  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 40 65  1  0
 62 63  1  0
 63  1  1  0
  1 64  1  0
 64 65  1  0
M  END

><pIC50 value against TTDC00104>
6.69464863055338

><pIC50 value against TTDR01266>
6.97061622231479

$$$$

          11280714582D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    6.3125   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -1.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8792   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3417   -1.8667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7375   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0167   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2250    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042    0.9833    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3000   -5.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -3.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5750    1.4958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3500   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4250   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -7.8542    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  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9 10  1  0     0  0
 10 28  1  0     0  0
 11  2  2  0     0  0
 12 20  2  0     0  0
 13  6  2  0     0  0
 14  7  2  0     0  0
 15  9  2  0     0  0
  4 16  1  6     0  0
  5 17  1  1     0  0
 18  6  1  0     0  0
 19 12  1  0     0  0
 20 27  1  0     0  0
 21 26  2  0     0  0
 22 17  1  0     0  0
 23  7  1  0     0  0
 24 25  1  0     0  0
 25 16  1  0     0  0
 26 24  1  0     0  0
 27 24  2  0     0  0
 28 33  1  0     0  0
  8 29  1  1     0  0
 30 19  2  0     0  0
 31 19  1  0     0  0
 32 18  1  0     0  0
 33 34  1  0     0  0
 34 29  1  0     0  0
 35 31  2  0     0  0
 36 30  1  0     0  0
 37 35  1  0     0  0
 22  9  1  0     0  0
 12 21  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60380065290426

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

          11280715152D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    5.8500   -8.3417    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5375   -6.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2500   -5.7167    0.0000 C   0  0  2  0  0  0           0  0  0
    6.9625   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -7.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5375   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8167   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -8.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4542   -7.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -8.1375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1042   -6.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167   -8.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3875   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.3042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -8.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1000   -5.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2500   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16  1  1  0     0  0
 17 15  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 14  1  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 28 27  1  0     0  0
 30 29  1  0     0  0
 26 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDR01266>
6.69897000433602

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     0  0            999 V2000
    7.7750   -4.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2042   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3417   -3.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0542   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -4.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7792   -3.0292    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1875   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3625   -4.9875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7750   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -5.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5125   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -6.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2333   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6583   -2.6125    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.7958   -7.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4917   -1.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  2  1  0     0  0
  4 19  1  0     0  0
  5  1  1  0     0  0
  6 10  1  0     0  0
  7  3  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 17  1  0     0  0
 11 26  1  0     0  0
 12  2  2  0     0  0
 13  7  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16  6  1  0     0  0
 17  4  1  0     0  0
 18 13  1  0     0  0
 19 14  1  0     0  0
 20  5  1  0     0  0
 21  5  2  0     0  0
 22 15  2  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 30  2  0     0  0
 27  1  1  0     0  0
 28 32  1  0     0  0
 29 35  1  0     0  0
 30 21  1  0     0  0
 31 20  2  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 22  1  0     0  0
 35 25  2  0     0  0
 36 29  1  0     0  0
 37 28  1  0     0  0
 38  3  1  0     0  0
 39 38  1  0     0  0
 26 31  1  0     0  0
 18  4  1  0     0  0
 33 29  2  0     0  0
 28 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>


><pIC50 value against TTDR01266>


$$$$

          11280714532D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    2.6875   -5.0875    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4000   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8250   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2667   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5417   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833   -2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -5.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -4.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8875   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8375   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6083   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -8.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -8.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 14  1  0     0  0
 17 15  2  0     0  0
 18  3  1  0     0  0
 19 13  1  0     0  0
 20 24  1  0     0  0
 21 18  1  0     0  0
 22 12  1  0     0  0
 23 12  2  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 32 27  2  0     0  0
  9 16  2  0     0  0
 32 28  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDR01266>
7.82390874094432

$$$$

          11280715122D 1   1.00000     0.00000     0

 54 59  0     0  0            999 V2000
    8.6250   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1917   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.9125   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4792   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8500   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0125   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3375   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3417   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2625   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0542   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3292   -0.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9125   -3.0375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4792   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4542   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7792   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9125    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2250   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3917   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3 20  1  0     0  0
  4  1  1  0     0  0
  5  8  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  2  2  0     0  0
  9  7  1  0     0  0
 10 15  1  0     0  0
 11 12  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  1  1  0     0  0
 16 19  1  0     0  0
 17  1  1  0     0  0
 18  5  1  0     0  0
 19 10  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22  9  1  0     0  0
 23 18  2  0     0  0
 24 21  2  0     0  0
 25  3  2  0     0  0
 26 22  2  0     0  0
 27  6  2  0     0  0
 28 13  1  0     0  0
 29 11  2  0     0  0
 30 17  2  0     0  0
 31  4  1  0     0  0
 32  3  1  0     0  0
 33 17  1  0     0  0
 34 18  1  0     0  0
 35 26  1  0     0  0
 36 14  1  0     0  0
 37 28  1  0     0  0
 38 42  1  0     0  0
 39 36  1  0     0  0
 40 21  1  0     0  0
 41 24  1  0     0  0
 42 39  1  0     0  0
 43 37  2  0     0  0
 44 37  1  0     0  0
 45 38  1  0     0  0
 46 38  2  0     0  0
 47 40  2  0     0  0
 48 47  1  0     0  0
 49 46  1  0     0  0
 50 43  1  0     0  0
 51 44  2  0     0  0
 52 45  2  0     0  0
 53 49  2  0     0  0
 54 51  1  0     0  0
 24 16  1  0     0  0
 48 41  2  0     0  0
 52 53  1  0     0  0
 54 50  2  0     0  0
  5  9  2  0     0  0
 26 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDR01266>
8.30102999566398

$$$$

          11280714522D 1   1.00000     0.00000     0

 44 48  0     1  0            999 V2000
    5.7667   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5917   -3.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -1.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5542   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -1.8042    0.0000 P   0  0  3  0  0  0           0  0  0
    4.3417   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -2.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3750   -1.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0542   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -1.7917    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7667   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -2.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -1.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -3.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0958   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6583   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -0.5667    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.8000   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8083   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5125   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5208   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8292   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  9  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  2  0     0  0
  8 14  1  0     0  0
  9 10  1  0     0  0
 10 13  1  6     0  0
 11 10  1  0     0  0
 12 15  1  0     0  0
 13  1  1  0     0  0
 14  5  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17  8  1  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
  5 20  1  1     0  0
 21  8  2  0     0  0
 22  4  2  0     0  0
 23 11  2  0     0  0
 24 25  2  0     0  0
 25 27  1  0     0  0
 26  8  1  0     0  0
 27 15  2  0     0  0
 28  2  1  0     0  0
 29  7  1  0     0  0
 30  6  1  0     0  0
 31 18  1  0     0  0
 32 20  1  0     0  0
 33 19  1  0     0  0
 34 24  1  0     0  0
 35 28  1  0     0  0
 36 32  1  0     0  0
 37 32  1  0     0  0
 38 30  2  0     0  0
 39 38  1  0     0  0
 40 31  1  0     0  0
 41 33  2  0     0  0
 42 34  2  0     0  0
 43 44  1  0     0  0
 44 35  1  0     0  0
  2  7  1  0     0  0
 29 39  2  0     0  0
 43 40  1  0     0  0
 24 19  1  0     0  0
 42 41  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.85387196432176

><pIC50 value against TTDR01266>
8.39794000867204

$$$$

  SciTegic08041117222D

 31 33  0  0  0  0            999 V2000
   -2.2083  -23.0750    0.0000 S   0  0
   -1.8014  -22.3573    0.0000 O   0  0
   -2.6264  -22.3638    0.0000 O   0  0
   -2.9171  -23.4917    0.0000 C   0  0
   -3.6292  -23.9083    0.0000 C   0  0
   -3.6292  -24.7333    0.0000 C   0  0
   -2.9171  -25.1417    0.0000 O   0  0
   -2.2051  -24.7333    0.0000 C   0  0
   -2.2051  -23.9083    0.0000 C   0  0
   -3.6375  -23.0792    0.0000 C   0  0
   -1.4907  -23.4819    0.0000 C   0  0
   -1.4880  -24.3053    0.0000 C   0  0
   -0.7712  -24.7121    0.0000 C   0  0
   -0.0590  -24.2939    0.0000 C   0  0
   -0.0681  -23.4647    0.0000 C   0  0
   -0.7855  -23.0616    0.0000 C   0  0
   -3.6404  -22.2542    0.0000 O   0  0
   -4.3505  -23.4942    0.0000 N   0  0
   -5.0664  -23.0842    0.0000 O   0  0
    0.6593  -24.6999    0.0000 O   0  0
    1.3699  -24.2808    0.0000 C   0  0
    2.0881  -24.6868    0.0000 C   0  0
    2.7988  -24.2678    0.0000 C   0  0
    3.5170  -24.6737    0.0000 C   0  0
    4.2277  -24.2547    0.0000 N   0  0
    3.5246  -25.4987    0.0000 O   0  0
    4.9438  -24.6651    0.0000 C   0  0
    5.6524  -24.2496    0.0000 C   0  0
    5.6491  -23.4243    0.0000 C   0  0
    4.9310  -23.0161    0.0000 C   0  0
    4.2162  -23.4333    0.0000 C   0  0
  7  8  1  0
 15 16  2  0
 16 11  1  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 24 26  2  0
 25 27  1  0
 12 13  1  0
  5  4  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
 25 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00104>
6.76955107862173

><pIC50 value against TTDR01266>
6.09691001300806

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  8  2  0     0  0
 11 13  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 12 21  1  1     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 24  1  0     0  0
 26 20  2  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
  3 10  1  0     0  0
 22 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.24412514432751

><pIC50 value against TTDR01266>
9.52287874528034

$$$$

          11280715152D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3667   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
  3 13  1  1     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 18  1  0     0  0
 26 13  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 31 24  1  0     0  0
 32 31  1  0     0  0
 20 18  2  0     0  0
 32 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.22184874961636

><pIC50 value against TTDR01266>
7.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.2542   -4.3167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7000   -8.8250    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1375   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -4.6250    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -9.1250    0.0000 O   0  5  0  0  0  0           0  0  0
    5.7000   -6.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    7.2542   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -9.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -6.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.2250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3 15  1  0     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6 18  2  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  4  2  0     0  0
 14  4  1  0     0  0
 15 21  1  0     0  0
 16 22  2  0     0  0
 17  7  1  0     0  0
 18 23  1  0     0  0
 19  7  2  0     0  0
 20 10  1  0     0  0
 21 25  2  0     0  0
 22 20  1  0     0  0
 23 20  2  0     0  0
 24 17  2  0     0  0
 25 19  1  0     0  0
 26 14  1  0     0  0
 24 21  1  0     0  0
 16  6  1  0     0  0
M  CHG  4   1   1   2   1   8  -1   9  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDR01266>
8.09691001300806

$$$$

  SciTegic04301217312D

 55 60  0  0  0  0            999 V2000
   -3.9713    1.4000    0.0000 C   0  0
   -3.5588    0.6855    0.0000 N   0  0
   -4.6833    2.6333    0.0000 N   0  0
   -4.6833    1.8083    0.0000 C   0  0
   -3.2593    1.8083    0.0000 C   0  0
   -3.2593    2.6333    0.0000 N   0  0
   -3.9713    3.0500    0.0000 C   0  0
   -3.9713    3.8750    0.0000 O   0  0
   -5.3972    1.3948    0.0000 O   0  0
   -2.5454    1.3948    0.0000 O   0  0
   -4.5423    0.7970    0.0000 C   0  0
   -5.3505    0.9928    0.0000 C   0  0
   -5.9211    0.3904    0.0000 C   0  0
   -5.6844   -0.4066    0.0000 C   0  0
   -4.8718   -0.5978    0.0000 C   0  0
   -4.3047    0.0060    0.0000 C   0  0
   -6.2576   -1.0065    0.0000 O   0  0
   -6.0189   -1.7969    0.0000 C   0  0
   -6.5906   -2.3934    0.0000 C   0  0
   -6.3514   -3.1831    0.0000 C   0  0
   -5.5452   -3.3743    0.0000 C   0  0
   -4.9778   -2.7695    0.0000 C   0  0
   -5.2166   -1.9820    0.0000 C   0  0
   -3.9743   -0.0311    0.0000 C   0  0
   -3.5653   -0.7435    0.0000 C   0  0
   -2.7399   -0.7477    0.0000 N   0  0
   -2.3252   -0.0334    0.0000 C   0  0
   -2.7359    0.6852    0.0000 C   0  0
   -2.3301   -1.4638    0.0000 C   0  0
   -1.5051   -1.4669    0.0000 C   0  0
   -1.0953   -2.1829    0.0000 O   0  0
   -0.2703   -2.1860    0.0000 C   0  0
    0.1394   -2.9020    0.0000 C   0  0
    0.9644   -2.9052    0.0000 O   0  0
    1.3742   -3.6212    0.0000 C   0  0
    2.1992   -3.6243    0.0000 C   0  0
    2.6090   -4.3403    0.0000 O   0  0
    3.4340   -4.3435    0.0000 C   0  0
    3.8438   -5.0595    0.0000 C   0  0
    4.6688   -5.0626    0.0000 N   0  0
    5.1499   -5.7299    0.0000 N   0  0
    5.9355   -5.4779    0.0000 N   0  0
    5.9386   -4.6528    0.0000 C   0  0
    5.1549   -4.3951    0.0000 C   0  0
    6.6078   -4.1704    0.0000 C   0  0
    7.3602   -4.5087    0.0000 O   0  0
    8.0762   -4.0992    0.0000 C   0  0
    8.7891   -4.5144    0.0000 C   0  0
    8.0794   -3.2742    0.0000 O   0  0
    8.7816   -5.3386    0.0000 C   0  0
    9.4936   -5.7537    0.0000 C   0  0
   10.2107   -5.3439    0.0000 C   0  0
   10.2112   -4.5146    0.0000 C   0  0
    9.4985   -4.1032    0.0000 C   0  0
   10.9241   -5.7582    0.0000 F   0  0
  2 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  1  0
  7  8  2  0
 34 35  1  0
 14 17  1  0
 35 36  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
  4  9  2  0
 38 39  1  0
 18 19  2  0
 39 40  1  0
 40 41  1  0
  1  2  1  0
 19 20  1  0
  5 10  2  0
 20 21  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 40  1  0
  3  7  1  0
 43 45  1  0
 21 22  1  0
 45 46  1  0
  1 11  1  0
 46 47  1  0
 22 23  2  0
 47 48  1  0
 23 18  1  0
 47 49  2  0
  2 24  1  0
 48 50  2  0
  4  1  1  0
 50 51  1  0
 11 12  2  0
 51 52  2  0
  1  5  1  0
 52 53  1  0
 12 13  1  0
 53 54  2  0
 54 48  1  0
  5  6  1  0
 52 55  1  0
M  END

><pIC50 value against TTDC00104>
7.65757731917779

><pIC50 value against TTDR01266>
7.56863623584101

$$$$

          11280715302D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    5.4167   -4.9042    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4250   -5.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7500   -6.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9542   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -7.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4042   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9375   -7.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7792   -5.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -6.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5542   -6.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3750   -1.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8417   -6.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -7.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15 17  2  0     0  0
 16 12  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 15  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22  9  1  0     0  0
 23 19  1  0     0  0
 24 14  1  0     0  0
 25 26  1  0     0  0
 26 24  1  0     0  0
 16 15  1  0     0  0
 25 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDR01266>
9.22184874961636

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  5  1  0     0  0
 16  1  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 23 20  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDR01266>
7

$$$$

          11280715292D 1   1.00000     0.00000     0

 24 25  0     1  0            999 V2000
    7.3042   -8.3625    0.0000 S   0  0  3  0  0  0           0  0  0
    7.3042   -9.1875    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6375   -9.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.8500   -9.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042  -10.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2917   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -8.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -8.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2292  -11.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.6750   -8.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -9.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1125   -9.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -5.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -9.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4417  -10.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500  -10.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917  -10.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875  -11.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 16  1  0     0  0
 16 14  2  0     0  0
 17 13  1  0     0  0
 18 11  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23  5  1  0     0  0
 24 21  1  0     0  0
 15 17  2  0     0  0
 20  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.56863623584101

><pIC50 value against TTDR01266>
8.85387196432176

$$$$

          11280715072D 1   1.00000     0.00000     0

 40 42  0     1  0            999 V2000
    5.3792   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6667   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.6125    0.0000 P   0  0  3  0  0  0           0  0  0
    3.9500   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0917   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -3.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5167   -1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6667   -3.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9417   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -1.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -3.0000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5167   -3.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0500   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.9333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9292    0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3333   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3792   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2750   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1958   -2.6375    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
  4 11  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17 25  2  0     0  0
 18 24  2  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 11  1  0     0  0
 22 18  1  0     0  0
 23 29  2  0     0  0
 24 30  1  0     0  0
 25 28  1  0     0  0
 26 16  1  0     0  0
 27 26  2  0     0  0
 28 16  2  0     0  0
 29 20  1  0     0  0
 30 20  2  0     0  0
 31 19  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34  8  1  0     0  0
 35 14  1  0     0  0
 36 31  1  0     0  0
 37 31  2  0     0  0
 38 36  2  0     0  0
 39 37  1  0     0  0
 40 39  2  0     0  0
 18 23  1  0     0  0
 17 27  1  0     0  0
 40 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDR01266>
9.2518119729938

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2667   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8625   -7.9250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8292   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3000   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 27  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 28  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 34  2  0     0  0
 27 35  1  0     0  0
 28 33  1  0     0  0
 29 18  1  0     0  0
 30 36  1  0     0  0
 31 10  1  0     0  0
 32 22  1  0     0  0
 33 23  2  0     0  0
 34 29  1  0     0  0
 35 29  2  0     0  0
 36 25  2  0     0  0
 37 24  1  0     0  0
 38 30  1  0     0  0
 32 28  2  0     0  0
 13 26  1  0     0  0
 37 30  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDR01266>
7.61978875828839

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   -1.9708   -0.7625    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.7875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9625   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2583   -2.0625    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2583    0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5458    0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1667    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875    0.8875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9708    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8375   -1.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1667   -0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5458    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708    1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6833    0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7208   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4833    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6000    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1667    2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0458    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  1     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
 14  8  2  0     0  0
  7 15  1  1     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
  4  5  1  0     0  0
 29 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.99567862621736

><pIC50 value against TTDR01266>
7.99567862621736

$$$$

          03140815512D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
   12.9247  -10.7665    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6392  -11.1790    0.0000 C   0  0  1  0  0  0           0  0  0
   12.9247   -9.9415    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6392  -12.0040    0.0000 C   0  0  3  0  0  0           0  0  0
   14.3538  -12.4165    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9247  -12.4165    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3538  -10.7665    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2103  -11.1790    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3538   -9.9415    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0682  -11.1790    0.0000 S   0  0  3  0  0  0           0  0  0
   15.7762  -11.5869    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7741  -12.4051    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4812  -12.8129    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1895  -12.4038    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1861  -11.5824    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4785  -11.1782    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6561  -11.8937    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4872  -10.4684    0.0000 O   0  0  0  0  0  0           0  0  0
   15.0682   -9.5290    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7812   -9.9463    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4951   -9.5346    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4955   -8.7087    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7761   -8.2963    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0651   -8.7104    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9049  -12.8146    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9067  -13.6396    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3489   -8.3008    0.0000 Br  0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
  2  4  1  6     0  0
 14 15  1  0     0  0
  1  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 17  2  0     0  0
  7  9  1  0     0  0
 10 18  2  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  4  6  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 14 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  2  7  1  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.040481623027

><pIC50 value against TTDR01266>
5.12609840213554

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
   -0.9357    0.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3647    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9042   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8154    1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0348    0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    2.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.6057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    1.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4917   -0.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213   -0.0443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2213   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3647   -2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -0.8693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502   -0.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932    1.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -0.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9221    0.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3953    1.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2279    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2898   -0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7377   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9308   -0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6758    0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  0  0  0  0
  1 16  1  6  0  0  0
 18  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  4  3  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
 19  5  1  0  0  0  0
  5 20  2  0  0  0  0
  5 23  1  0  0  0  0
 20  6  1  0  0  0  0
  6 21  2  0  0  0  0
 21  7  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
 18  8  1  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 26  9  1  0  0  0  0
  9 27  1  6  0  0  0
 10 28  1  0  0  0  0
 28 11  2  0  0  0  0
 11 29  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 18 19  1  6  0  0  0
 26 25  1  6  0  0  0
 26 32  1  0  0  0  0
 28 32  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.20065945054642

><pIC50 value against TTDR01266>
6.76700388960785

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  6     0  0
  3  2  1  0     0  0
  4  5  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  1  2  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12 14  1  0     0  0
 13  3  1  0     0  0
 14 10  1  0     0  0
 15  3  2  0     0  0
 16  4  2  0     0  0
 10 17  1  1     0  0
 18 12  2  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  9  1  0     0  0
 22 17  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 11  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 28  1  0     0  0
  6 11  1  0     0  0
 25 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDR01266>
8.07058107428571

$$$$

          11280715152D 1   1.00000     0.00000     0

 11 11  0     0  0            999 V2000
    4.1917   -2.8542    0.0000 P   0  0  3  0  0  0           0  0  0
    4.7792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -2.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9750   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -3.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4042   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1417   -1.9042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9667   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9 11  1  0     0  0
 10  8  1  0     0  0
 11  8  1  0     0  0
  9 10  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDR01266>
7.39794000867204

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
   -2.5389   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5401   -1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8253   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1088   -1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.4003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4027    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824   -0.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677   -1.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0194    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7359    1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7237    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1571    3.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8739    2.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
 12 13  2  0  0  0  0 
 24 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.01322826573375

><pIC50 value against TTDR01266>
6.92081875395237

$$$$

  SciTegic04021211102D

 23 24  0  0  0  0            999 V2000
   -2.3257    1.0696    0.0000 O   0  0
   -1.5255    0.8540    0.0000 S   0  0
   -1.7369    1.6553    0.0000 O   0  0
   -2.2344   -0.3855    0.0000 C   0  0  2  0  0  0
   -2.2344   -1.2105    0.0000 C   0  0
   -1.5219   -1.6209    0.0000 N   0  0
   -0.8094   -1.2105    0.0000 C   0  0
   -0.8094   -0.3855    0.0000 C   0  0
   -1.5219    0.0291    0.0000 N   0  0
   -2.9489   -1.6261    0.0000 O   0  0
   -0.0949   -1.6261    0.0000 O   0  0
   -1.5219   -2.4458    0.0000 O   0  0
   -2.9507    0.0228    0.0000 C   0  0
   -2.9531    0.8478    0.0000 C   0  0
   -3.6603   -0.3897    0.0000 C   0  0
   -0.8124    1.2717    0.0000 C   0  0
   -0.0969    0.8577    0.0000 C   0  0
    0.6158    1.2748    0.0000 C   0  0
    0.6125    2.1007    0.0000 C   0  0
   -0.1093    2.5077    0.0000 C   0  0
   -0.8190    2.0924    0.0000 C   0  0
    1.3252    2.5152    0.0000 O   0  0
    2.0383    2.1089    0.0000 C   0  0
  6 12  1  0
  2  1  2  0
  4 13  1  1
  4  9  1  0
 13 14  1  0
  5  6  1  0
 13 15  1  0
  9  2  1  0
  6  7  1  0
  2 16  1  0
  7  8  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  5 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
 21 16  1  0
  7 11  2  0
 19 22  1  0
 22 23  1  0
M  END

><pIC50 value against TTDC00104>
5.92081875395237

><pIC50 value against TTDR01266>
6.52287874528034

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    7.6417   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0500   -5.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6417   -7.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -5.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6125   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.1250   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4792   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417   -6.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -5.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.5250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292  -10.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 15  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 23  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  7  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 25  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  4  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  1  0     0  0
 22 12  2  0     0  0
 23 31  2  0     0  0
 24 30  1  0     0  0
 25 33  1  0     0  0
 26 32  2  0     0  0
 27 16  1  0     0  0
 28 18  1  0     0  0
 29 12  1  0     0  0
 30 27  2  0     0  0
 31 27  1  0     0  0
 32 28  1  0     0  0
 33 28  2  0     0  0
 34  8  2  0     0  0
 35 21  1  0     0  0
 36 21  2  0     0  0
 37 34  1  0     0  0
 38 37  2  0     0  0
 36 38  1  0     0  0
  9 24  2  0     0  0
 15 26  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDR01266>
7.65757731917779

$$$$

          11280714592D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    5.7042   -7.3292    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -7.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2167   -7.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2667   -5.2167    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -7.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -6.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.5167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.2375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -7.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -7.9292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1292   -6.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.1167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  2  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  4  2  0     0  0
 13  6  2  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 21  2  0     0  0
 19 22  1  0     0  0
 20 11  1  0     0  0
 21 20  1  0     0  0
 22 20  2  0     0  0
 23 17  1  0     0  0
  9 18  1  0     0  0
M  CHG  2   4   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDR01266>
7.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.9042   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5667   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3792   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0000   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5375   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -7.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8125   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8125   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -8.0292    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 30  2  0     0  0
 27 31  1  0     0  0
 28 19  1  0     0  0
 29 12  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32 25  1  0     0  0
 33 24  2  0     0  0
 34 32  2  0     0  0
 35  7  2  0     0  0
 36 35  1  0     0  0
 37 36  2  0     0  0
 38 34  1  0     0  0
 21 37  1  0     0  0
 26 14  1  0     0  0
 33 34  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDR01266>
7.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    7.8292   -7.2125    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2625   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7000   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7542   -5.1375    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8125   -7.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -7.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -7.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0250   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -7.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -7.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -5.4375    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7000   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -7.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -7.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -8.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0500   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -7.8042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 16  1  0     0  0
  6  3  1  0     0  0
  7 15  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13  2  2  0     0  0
 14  8  1  0     0  0
 15 21  2  0     0  0
 16 26  2  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  4  1  0     0  0
 20  5  2  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23  9  1  0     0  0
 24 14  2  0     0  0
 25 29  2  0     0  0
 26 30  1  0     0  0
 27 19  1  0     0  0
 28 14  1  0     0  0
 29 27  1  0     0  0
 30 27  2  0     0  0
 31 33  1  0     0  0
 32  9  2  0     0  0
 33 34  2  0     0  0
 34 21  1  0     0  0
 35 23  1  0     0  0
 36 23  2  0     0  0
 37 32  1  0     0  0
 38 37  2  0     0  0
 36 38  1  0     0  0
  7 31  2  0     0  0
 25 16  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.61978875828839

><pIC50 value against TTDR01266>
7.50863830616573

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    3.3542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21 26  1  0     0  0
 22  8  1  0     0  0
 23 16  1  0     0  0
 24 11  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
  3 11  1  0     0  0
 24 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.35654732351381

><pIC50 value against TTDR01266>
9.45593195564972

$$$$

  CDK    9/16/09,9:54

 33 34  0  0  0  0  0  0  0  0999 V2000
    7.2603   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9748   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603   -2.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -2.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8327   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1182   -2.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6892   -2.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5471   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2616   -3.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9761   -2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6896   -3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4035   -2.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4040   -2.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6845   -1.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9734   -2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1179   -1.6569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8292   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5341   -2.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7010   -0.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6833   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5142   -2.0637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8643   -2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4008   -0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6737    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9562   -0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9653   -0.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6667    1.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3776    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458   -3.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8314   -2.8917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  4  9  1  0  0  0  0 
 15 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  9 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 22 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 25 26  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  2  0  0  0  0 
 13 14  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  4  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 22  1  0  0  0  0 
 14 15  2  0  0  0  0 
 27 30  1  0  0  0  0 
  6  8  2  0  0  0  0 
 30 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.59687947882418

><pIC50 value against TTDR01266>
7.22914798835786

$$$$

  SciTegic11161115462D

 32 34  0  0  0  0            999 V2000
   17.1571  -20.5461    0.0000 C   0  0
   16.4409  -20.9576    0.0000 C   0  0
   16.4392  -21.7790    0.0000 C   0  0
   17.1519  -22.1952    0.0000 N   0  0
   17.8681  -21.7837    0.0000 C   0  0
   17.8715  -20.9561    0.0000 C   0  0
   17.8715  -20.1335    0.0000 S   0  0
   18.2838  -19.4189    0.0000 O   0  0
   17.4588  -19.4191    0.0000 O   0  0
   18.5861  -20.5458    0.0000 C   0  0
   18.5849  -21.3732    0.0000 C   0  0
   19.2997  -21.7860    0.0000 C   0  0
   20.0162  -21.3727    0.0000 C   0  0
   20.0133  -20.5422    0.0000 C   0  0
   19.2979  -20.1330    0.0000 C   0  0
   20.7313  -21.7841    0.0000 O   0  0
   16.4426  -20.1338    0.0000 C   0  0
   16.4424  -19.3088    0.0000 O   0  0
   15.7282  -20.5465    0.0000 N   0  0
   15.0136  -20.1341    0.0000 O   0  0
   21.4451  -21.3704    0.0000 C   0  0
   22.1569  -21.7823    0.0000 C   0  0
   22.8702  -21.3693    0.0000 C   0  0
   22.8694  -20.5434    0.0000 C   0  0
   22.1492  -20.1322    0.0000 C   0  0
   21.4388  -20.5475    0.0000 C   0  0
   17.1490  -23.0202    0.0000 C   0  0
   17.8618  -23.4311    0.0000 C   0  0
   18.5747  -23.8463    0.0000 C   0  0
   23.5826  -20.1289    0.0000 C   0  0
   24.2983  -20.5393    0.0000 C   0  0
   23.5802  -19.3039    0.0000 C   0  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  3  0
 15 10  1  0
 24 30  1  0
 30 31  1  0
 13 16  1  0
 30 32  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
8.79588001734407

$$$$

  CDK    9/16/09,9:54

 29 30  0  0  0  0  0  0  0  0999 V2000
    9.5375  -18.0292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520  -17.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664  -18.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520  -16.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809  -17.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3954  -18.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1099  -17.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8243  -18.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1099  -16.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230  -17.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809  -16.7917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6750  -15.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5059  -16.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8559  -16.7988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3925  -15.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3869  -14.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653  -14.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9479  -14.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9569  -15.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6584  -13.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693  -13.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0855  -13.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960  -13.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7895  -12.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0665  -11.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3590  -12.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9664  -18.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2520  -19.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809  -19.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
  6  7  1  0  0  0  0 
  3 27  1  6  0  0  0 
 11 14  2  0  0  0  0 
 27 28  1  0  0  0  0 
  2  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDR01266>
9.39794000867204

$$$$

  SciTegic11161111432D

 29 31  0  0  0  0            999 V2000
    7.2678   -2.6575    0.0000 S   0  0
    6.8091   -3.3441    0.0000 C   0  0
    6.0145   -3.1221    0.0000 N   0  0
    5.9822   -2.2981    0.0000 C   0  0  1  0  0  0
    6.7533   -2.0105    0.0000 C   0  0
    5.2530   -1.9135    0.0000 C   0  0
    5.2673   -1.0855    0.0000 O   0  0
    4.5313   -2.3106    0.0000 N   0  0
    3.8225   -1.8881    0.0000 O   0  0
    5.3716   -3.6307    0.0000 S   0  0
    5.3892   -4.4572    0.0000 C   0  0
    4.7314   -4.9551    0.0000 C   0  0
    5.0033   -5.7334    0.0000 C   0  0
    5.8264   -5.7183    0.0000 C   0  0
    6.0678   -4.9276    0.0000 S   0  0
    6.3244   -6.3761    0.0000 C   0  0
    6.8223   -7.0339    0.0000 C   0  0
    7.3202   -7.6917    0.0000 C   0  0
    7.0017   -8.4501    0.0000 C   0  0
    7.4996   -9.1079    0.0000 C   0  0
    8.3160   -9.0073    0.0000 C   0  0
    8.6379   -8.2463    0.0000 C   0  0
    8.1399   -7.5885    0.0000 C   0  0
    8.8139   -9.6651    0.0000 C   0  0
    4.7834   -3.0417    0.0000 O   0  0
    4.5709   -3.8417    0.0000 O   0  0
    8.4931  -10.4252    0.0000 C   0  0
    8.9910  -11.0830    0.0000 C   0  0
    8.6703  -11.8431    0.0000 C   0  0
  4  5  1  0
  1  5  1  0
  6  7  2  0
  6  8  1  0
  4  6  1  6
  8  9  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 11 15  1  0
 10 11  1  0
 16 17  3  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
 21 24  1  0
 17 18  1  0
 14 16  1  0
  3 10  1  0
 10 25  2  0
  1  2  1  0
 10 26  2  0
 24 27  1  0
  2  3  1  0
 27 28  1  0
  3  4  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDR01266>
6.30102999566398

$$$$

          11280715202D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    8.4375   -2.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    8.8417   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -0.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7292   -0.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6125   -2.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -2.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4917   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -2.2417    0.0000 S   0  0  0  0  0  0           0  0  0
    9.6667   -3.7875    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2625   -2.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4292   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6667   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8375   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4375   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10 16  1  0     0  0
 11  4  1  0     0  0
 12  2  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17  2  2  0     0  0
 18  8  2  0     0  0
 19 12  1  0     0  0
 20 17  1  0     0  0
 21 15  2  0     0  0
 22 15  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
  9 27  1  6     0  0
 20 19  2  0     0  0
  3 10  2  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.25963731050576

><pIC50 value against TTDR01266>
7.22184874961636

$$$$

  SciTegic01161211243D

 34 36  0  0  0  0            999 V2000
   -2.6372  -19.3381    0.0000 C   0  0
   -2.6384  -20.1657    0.0000 C   0  0
   -1.9254  -20.5787    0.0000 C   0  0
   -1.2060  -20.1652    0.0000 C   0  0
   -1.2092  -19.3341    0.0000 C   0  0
   -1.9274  -18.9253    0.0000 C   0  0
   -1.9264  -21.3988    0.0000 C   0  0
   -2.6432  -21.8096    0.0000 C   0  0
   -2.6450  -22.6338    0.0000 C   0  0
   -1.9306  -23.0483    0.0000 C   0  0
   -1.2130  -22.6326    0.0000 C   0  0
   -1.2149  -21.8097    0.0000 C   0  0
   -1.9313  -18.1003    0.0000 S   0  0
   -1.9389  -17.2709    0.0000 N   0  0
   -1.1062  -18.0945    0.0000 O   0  0
   -2.7562  -18.1103    0.0000 O   0  0
   -1.2281  -16.8519    0.0000 C   0  0
   -0.5099  -17.2578    0.0000 C   0  0
    0.2008  -16.8387    0.0000 N   0  0
   -0.5023  -18.0829    0.0000 O   0  0
    0.9191  -17.2447    0.0000 O   0  0
   -2.6571  -16.8650    0.0000 O   0  0
   -2.6647  -16.0400    0.0000 C   0  0
   -3.3829  -15.6340    0.0000 C   0  0
   -1.9540  -15.6210    0.0000 C   0  0
   -1.9308  -23.8734    0.0000 O   0  0
   -2.6455  -24.2857    0.0000 C   0  0
   -2.6458  -25.1107    0.0000 C   0  0
   -3.3608  -25.5212    0.0000 C   0  0
   -3.3615  -26.3454    0.0000 C   0  0
   -2.6465  -26.7589    0.0000 C   0  0
   -1.9295  -26.3422    0.0000 C   0  0
   -1.9324  -25.5194    0.0000 C   0  0
   -2.6456  -27.5840    0.0000 Cl  0  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
  6 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  2  0
 13 15  2  0
 31 32  1  0
  7  8  2  0
 32 33  2  0
 33 28  1  0
 13 16  2  0
 31 34  1  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDR01266>
5.76955107862173

$$$$

  SciTegic08041117222D

 36 39  0  0  0  0            999 V2000
    8.0087  -13.0696    0.0000 N   0  0
    8.3008  -13.8407    0.0000 N   0  0
    9.1250  -13.8043    0.0000 C   0  0
    9.3451  -13.0092    0.0000 N   0  0
    8.6569  -12.5543    0.0000 N   0  0
    9.5870  -14.4879    0.0000 C   0  0
    9.2242  -15.2294    0.0000 C   0  0
    9.6855  -15.9124    0.0000 C   0  0
   10.5094  -15.8543    0.0000 C   0  0
   10.8697  -15.1074    0.0000 C   0  0
   10.4062  -14.4275    0.0000 C   0  0
   10.9724  -16.5372    0.0000 O   0  0
   10.6125  -17.2796    0.0000 C   0  0
    0.8625  -12.3041    0.0000 C   0  0
    0.8625  -13.1291    0.0000 C   0  0
    1.5745  -13.5375    0.0000 O   0  0
    2.2865  -13.1291    0.0000 C   0  0
    2.2865  -12.3041    0.0000 C   0  0
    1.5745  -11.8875    0.0000 C   0  0
    0.8351  -11.5014    0.0000 C   0  0
    0.1393  -11.9447    0.0000 N   0  0
    0.7992  -10.6772    0.0000 O   0  0
   -0.5925  -11.5636    0.0000 O   0  0
    2.2833  -11.4708    0.0000 S   0  0
    3.0010  -11.8777    0.0000 C   0  0
    2.6917  -10.7541    0.0000 O   0  0
    1.6958  -10.8833    0.0000 O   0  0
    3.0037  -12.7011    0.0000 C   0  0
    3.7205  -13.1079    0.0000 C   0  0
    4.4327  -12.6897    0.0000 C   0  0
    4.4236  -11.8605    0.0000 C   0  0
    3.7062  -11.4574    0.0000 C   0  0
    5.1509  -13.0957    0.0000 O   0  0
    5.8616  -12.6766    0.0000 C   0  0
    6.5798  -13.0826    0.0000 C   0  0
    7.2905  -12.6636    0.0000 C   0  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  9 12  1  0
 12 13  1  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
 30 31  1  0
 20 22  2  0
 31 32  2  0
 32 25  1  0
 15 16  1  0
 30 33  1  0
 21 23  1  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 19 24  1  0
 35 36  1  0
 17 18  1  0
 24 25  1  0
 18 19  1  0
 24 26  2  0
 24 27  2  0
 19 20  1  0
 25 28  2  0
 14 15  1  0
 28 29  1  0
 20 21  1  0
 29 30  2  0
 14 19  1  0
 36  1  1  0
M  END

><pIC50 value against TTDC00104>
7.31875876262441

><pIC50 value against TTDR01266>
6.72124639904717

$$$$

          05140812122D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.5042  -26.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042  -27.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2162  -27.4458    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9282  -27.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9282  -26.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2162  -25.7958    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2162  -28.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5017  -28.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9307  -28.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2162  -24.9708    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9307  -24.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5017  -24.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5012  -23.7336    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7867  -24.9711    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6451  -24.9708    0.0000 S   0  0  3  0  0  0           0  0  0
    6.3542  -25.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2330  -25.6855    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0631  -24.2596    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3523  -26.1984    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0605  -26.6067    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7696  -26.1968    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7661  -25.3743    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0573  -24.9698    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4819  -26.6041    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4825  -27.4303    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1972  -27.8409    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9116  -27.4267    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9070  -26.5974    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1918  -26.1904    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6276  -27.8365    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6307  -28.6615    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6451  -28.2708    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3542  -27.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0604  -28.9837    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2321  -27.5566    0.0000 C   0  0  0  0  0  0           0  0  0
  1  6  1  0     0  0
 15 18  2  0     0  0
  7  9  1  0     0  0
 16 19  2  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
 10  6  1  1     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 16  1  0     0  0
  4  5  1  0     0  0
 10 12  1  0     0  0
 24 25  2  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
 12 14  2  0     0  0
 28 29  2  0     0  0
 29 24  1  0     0  0
 21 24  1  0     0  0
  3  7  1  0     0  0
 27 30  1  0     0  0
 11 15  1  0     0  0
 30 31  1  0     0  0
  1  2  1  0     0  0
  9 32  1  0     0  0
 15 16  1  0     0  0
 32 33  1  0     0  0
  7  8  2  0     0  0
 32 34  1  0     0  0
 15 17  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.14266750356873

><pIC50 value against TTDR01266>
8.52287874528034

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
   12.9986  -12.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9974  -13.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7122  -13.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4287  -13.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4258  -12.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7104  -11.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080  -11.1039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4212  -10.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2875  -10.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9042  -11.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348  -11.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8475  -10.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8455   -9.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1248   -9.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4150   -9.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2840  -11.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696  -12.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8551  -11.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5698  -13.1670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1407  -12.3423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569   -9.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2734   -9.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9856   -9.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9825   -8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2612   -8.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5520   -8.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.42021640338319

><pIC50 value against TTDR01266>
6.43179827593301

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    6.7667   -3.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -2.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.3500   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5417   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  8  2  2  0     0  0
  9 16  1  0     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  2  1  0     0  0
 10 13  1  6     0  0
 14 11  2  0     0  0
 15  5  1  0     0  0
 16 23  1  0     0  0
 17 12  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20  5  2  0     0  0
 21  9  2  0     0  0
 15 22  1  1     0  0
 23  3  1  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 27 12  1  0     0  0
 28 11  1  0     0  0
 29 14  1  0     0  0
 30 22  1  0     0  0
 31 17  1  0     0  0
 32 30  1  0     0  0
 33 30  1  0     0  0
 34 27  2  0     0  0
 35 36  1  0     0  0
 36 28  2  0     0  0
 37 34  1  0     0  0
 14  4  1  0     0  0
 35 29  2  0     0  0
  6 17  1  0     0  0
 31 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.13667713987954

><pIC50 value against TTDR01266>
8.2839966563652

$$$$

  CDK    9/16/09,9:54

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.4895  -25.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039  -26.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4895  -24.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184  -25.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6329  -26.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474  -25.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0618  -26.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3474  -24.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9184  -24.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7763  -25.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4908  -26.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2052  -25.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9187  -26.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6327  -25.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6331  -24.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9137  -24.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2026  -24.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3471  -24.4152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0583  -23.9958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7633  -25.1275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9302  -23.7033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7750  -26.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9125  -23.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7434  -24.8221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0934  -24.8322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6300  -23.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6244  -22.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028  -22.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1854  -22.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1944  -23.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8950  -21.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6076  -21.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6010  -20.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825  -19.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1692  -20.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1793  -21.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 18  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  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 
  2  4  1  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 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  2  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  1  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  2  0  0  0  0 
 36 31  1  0  0  0  0 
 28 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.29073003902417

><pIC50 value against TTDR01266>
5.08618614761628

$$$$

  SciTegic01161211243D

 27 28  0  0  0  0            999 V2000
    4.4073  -10.8618    0.0000 C   0  0
    4.4060  -11.6893    0.0000 C   0  0
    5.1190  -12.1022    0.0000 C   0  0
    5.8382  -11.6889    0.0000 C   0  0
    5.8351  -10.8578    0.0000 C   0  0
    5.1170  -10.4490    0.0000 C   0  0
    5.1180  -12.9223    0.0000 C   0  0
    4.4012  -13.3329    0.0000 C   0  0
    4.3995  -14.1571    0.0000 C   0  0
    5.1138  -14.5716    0.0000 C   0  0
    5.8313  -14.1559    0.0000 C   0  0
    5.8294  -13.3330    0.0000 C   0  0
    5.1131   -9.6241    0.0000 S   0  0
    5.1056   -8.7948    0.0000 N   0  0
    5.9381   -9.6184    0.0000 O   0  0
    4.2882   -9.6341    0.0000 O   0  0
    5.8161   -8.3759    0.0000 C   0  0
    6.5344   -8.7817    0.0000 C   0  0
    7.2449   -8.3628    0.0000 N   0  0
    6.5418   -9.6067    0.0000 O   0  0
    7.9631   -8.7687    0.0000 O   0  0
    4.3873   -8.3890    0.0000 O   0  0
    4.3798   -7.5640    0.0000 C   0  0
    3.6616   -7.1581    0.0000 C   0  0
    5.0904   -7.1450    0.0000 C   0  0
    5.1135  -15.3965    0.0000 O   0  0
    4.3990  -15.8088    0.0000 C   0  0
  6 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
8.42021640338319

><pIC50 value against TTDR01266>
7.18708664335714

$$$$

  SciTegic01161211252D

 35 38  0  0  0  0            999 V2000
   -3.4958    0.5625    0.0000 C   0  0
   -4.2125    0.1542    0.0000 C   0  0
   -4.2172   -0.6661    0.0000 C   0  0
   -3.5069   -1.0842    0.0000 O   0  0
   -2.7902   -0.6759    0.0000 C   0  0
   -2.7838    0.1506    0.0000 C   0  0
   -2.0639    0.5625    0.0000 C   0  0
   -2.0651   -0.2648    0.0000 C   0  0
   -1.3503   -0.6777    0.0000 C   0  0
   -0.6338   -0.2644    0.0000 C   0  0
   -0.6367    0.5662    0.0000 C   0  0
   -1.3521    0.9753    0.0000 C   0  0
    0.0790   -0.6795    0.0000 N   0  0
    0.0783   -1.5055    0.0000 C   0  0
    0.7893   -1.9167    0.0000 C   0  0
    1.5055   -1.5066    0.0000 N   0  0
    1.5062   -0.6807    0.0000 C   0  0
    0.7907   -0.2648    0.0000 C   0  0
    2.2153   -1.9166    0.0000 C   0  0
    2.2121   -2.7427    0.0000 C   0  0
    2.9248   -3.1567    0.0000 C   0  0
    3.6412   -2.7458    0.0000 C   0  0
    3.6403   -1.9165    0.0000 C   0  0
    2.9270   -1.5062    0.0000 C   0  0
   -2.7785    0.9749    0.0000 S   0  0
   -4.2074    0.9745    0.0000 C   0  0
   -4.9218    0.5619    0.0000 N   0  0
   -4.2076    1.7995    0.0000 O   0  0
   -5.6364    0.9742    0.0000 O   0  0
   -3.3667    1.5625    0.0000 O   0  0
   -2.1958    1.5625    0.0000 O   0  0
    4.3553   -3.1589    0.0000 C   0  0
    4.3545   -3.9839    0.0000 F   0  0
    5.0701   -2.7470    0.0000 F   0  0
    5.0667   -3.5708    0.0000 F   0  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
 13 18  1  0
 32 33  1  0
 14 15  1  0
 32 34  1  0
 15 16  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
7.91721462968355

><pIC50 value against TTDR01266>
6.17392519729917

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    3.8667   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5292   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3417   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9667   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4292   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5000   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -7.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1667   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -6.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3250   -7.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9292   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3417   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4125   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7750   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1875   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -8.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -7.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -8.0917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.7750   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3792   -8.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -8.1250    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 31  1  0     0  0
 28 32  2  0     0  0
 29 19  1  0     0  0
 30 34  1  0     0  0
 31 29  2  0     0  0
 32 29  1  0     0  0
 33 25  1  0     0  0
 34 26  2  0     0  0
 35 30  1  0     0  0
 36 24  1  0     0  0
 37  7  2  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 21 39  1  0     0  0
 27 14  2  0     0  0
 33 30  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDR01266>
8.88605664769316

$$$$

          11280714592D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    6.2167   -7.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7000   -7.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7000   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.6667    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1750   -6.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -8.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -4.9667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2625   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -8.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  9  1  0     0  0
  5  3  1  0     0  0
  6 11  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 19  1  0     0  0
 10  1  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 21  1  0     0  0
 19 22  2  0     0  0
 20 15  1  0     0  0
 21 20  2  0     0  0
 22 20  1  0     0  0
 23 17  1  0     0  0
 24 10  2  0     0  0
 25 10  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 27 28  2  0     0  0
 18  9  2  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDR01266>
8.39794000867204

$$$$

          11280715062D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    4.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24 21  1  0     0  0
 25 21  1  0     0  0
 26 20  2  0     0  0
 27 26  1  0     0  0
 11  3  1  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.76955107862173

><pIC50 value against TTDR01266>
7.76955107862173

$$$$

  SciTegic08041117222D

 41 44  0  0  0  0            999 V2000
    0.4208   -7.3583    0.0000 C   0  0
    0.4208   -8.1833    0.0000 C   0  0
    1.1328   -8.5916    0.0000 N   0  0
    1.8448   -8.1833    0.0000 C   0  0
    1.8448   -7.3583    0.0000 C   0  0
    1.1328   -6.9416    0.0000 C   0  0
    0.3934   -6.5556    0.0000 C   0  0
   -0.3024   -6.9988    0.0000 N   0  0
    0.3575   -5.7314    0.0000 O   0  0
   -1.0342   -6.6178    0.0000 O   0  0
    1.8416   -6.5250    0.0000 S   0  0
    2.5593   -6.9319    0.0000 C   0  0
    2.2500   -5.8083    0.0000 O   0  0
    1.2541   -5.9375    0.0000 O   0  0
    2.5620   -7.7552    0.0000 C   0  0
    3.2788   -8.1620    0.0000 C   0  0
    3.9910   -7.7439    0.0000 C   0  0
    3.9819   -6.9147    0.0000 C   0  0
    3.2645   -6.5116    0.0000 C   0  0
    4.7092   -8.1498    0.0000 O   0  0
    5.4199   -7.7308    0.0000 C   0  0
    6.1381   -8.1368    0.0000 C   0  0
    6.8486   -7.7182    0.0000 C   0  0
    7.5974   -8.0642    0.0000 C   0  0
    7.7600   -8.8726    0.0000 N   0  0
    8.5791   -8.9710    0.0000 C   0  0
    8.9258   -8.2223    0.0000 N   0  0
    8.3210   -7.6613    0.0000 O   0  0
    8.8956   -9.7330    0.0000 C   0  0
    8.3923  -10.3873    0.0000 C   0  0
    8.7082  -11.1485    0.0000 C   0  0
    9.5271  -11.2559    0.0000 C   0  0
   10.0291  -10.5957    0.0000 C   0  0
    9.7103   -9.8371    0.0000 C   0  0
    9.8447  -12.0173    0.0000 O   0  0
   10.6629  -12.1229    0.0000 C   0  0
   10.9805  -12.8843    0.0000 F   0  0
   11.1635  -11.4671    0.0000 F   0  0
   11.4763  -12.2567    0.0000 F   0  0
    1.1328   -9.4166    0.0000 C   0  0
    0.4183   -9.8291    0.0000 C   0  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
 19 12  1  0
  3 40  1  0
  2  3  1  0
 40 41  1  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDR01266>
6.58502665202918

$$$$

          11280715122D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.8500   -3.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8500   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167   -3.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1292   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1792   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -1.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -1.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8417   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9875   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542   -4.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 14  1  0     0  0
 23  7  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 22  1  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
 29 27  1  0     0  0
 30 18  1  0     0  0
 31 29  1  0     0  0
 32 26  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 34  2  0     0  0
 29 28  2  0     0  0
 35 36  1  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.15490195998574

><pIC50 value against TTDR01266>
5.30102999566398

$$$$

          11280715062D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 10 17  1  1     0  0
 18 26  1  0     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24  8  1  0     0  0
 25 17  1  0     0  0
 26 30  2  0     0  0
 27 29  1  0     0  0
 28 12  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 24  2  0     0  0
 34 33  1  0     0  0
  3 12  1  0     0  0
 28 34  2  0     0  0
 27 18  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDR01266>
9.53760200210104

$$$$

  SciTegic01161211242D

 25 26  0  0  0  0            999 V2000
    2.2111    0.1709    0.0000 C   0  0
    2.2099   -0.6565    0.0000 C   0  0
    2.9247   -1.0694    0.0000 C   0  0
    3.6412   -0.6560    0.0000 C   0  0
    3.6383    0.1745    0.0000 C   0  0
    2.9229    0.5836    0.0000 C   0  0
    2.9205    1.4086    0.0000 S   0  0
    3.3124    2.1364    0.0000 N   0  0
    4.1371    2.1594    0.0000 C   0  0
    4.5693    1.4567    0.0000 C   0  0
    4.1769    0.7310    0.0000 O   0  0
    5.3940    1.4797    0.0000 N   0  0
    5.8263    0.7770    0.0000 O   0  0
    2.8801    2.8391    0.0000 C   0  0
    3.2725    3.5648    0.0000 C   0  0
    2.8403    4.2742    0.0000 C   0  0
    4.0972    3.5878    0.0000 C   0  0
    2.2000    1.0042    0.0000 O   0  0
    2.2000    1.8250    0.0000 O   0  0
    2.9264   -1.8922    0.0000 C   0  0
    2.2102   -2.3039    0.0000 C   0  0
    2.2097   -3.1281    0.0000 C   0  0
    2.9246   -3.5416    0.0000 C   0  0
    3.6415   -3.1249    0.0000 C   0  0
    3.6385   -2.3020    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  7 18  2  0
  8  9  1  0
  7 19  2  0
  4  5  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 20  1  0
  3 20  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDR01266>
7.31875876262441

$$$$

          11280715092D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
    6.3167   -2.4500    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7375   -2.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -2.6000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2000   -4.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6917   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7125   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125   -3.2000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6750   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7167   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7125   -5.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9750   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4792   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9542   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -0.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -0.6125    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 14  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 21  1  0     0  0
 14 22  1  0     0  0
 15 23  1  0     0  0
 16 15  1  0     0  0
 17  6  2  0     0  0
 18  8  1  0     0  0
 19  7  2  0     0  0
 20  7  1  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23 20  2  0     0  0
 24 19  1  0     0  0
 25 16  1  0     0  0
 26 16  2  0     0  0
 27  6  1  0     0  0
 28 29  2  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 28  1  0     0  0
 32 18  1  0     0  0
 33 18  1  0     0  0
 34 18  1  0     0  0
 35 31  1  0     0  0
 15 24  2  0     0  0
  5 13  1  0     0  0
 28 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDR01266>
8.92081875395237

$$$$

  SciTegic01161211222D

 25 26  0  0  0  0            999 V2000
   -3.9223   -0.1791    0.0000 C   0  0
   -3.9234   -1.0065    0.0000 C   0  0
   -3.2086   -1.4194    0.0000 C   0  0
   -2.4922   -1.0060    0.0000 C   0  0
   -2.4950   -0.1755    0.0000 C   0  0
   -3.2104    0.2336    0.0000 C   0  0
   -3.2129    1.0586    0.0000 S   0  0
   -2.7920    1.7698    0.0000 N   0  0
   -1.9671    1.7595    0.0000 C   0  0
   -1.5636    1.0399    0.0000 C   0  0
   -1.9850    0.3307    0.0000 O   0  0
   -0.7386    1.0296    0.0000 N   0  0
   -0.3351    0.3100    0.0000 O   0  0
   -3.1955    2.4894    0.0000 O   0  0
   -2.7741    3.1987    0.0000 C   0  0
   -3.1777    3.9182    0.0000 C   0  0
   -1.9492    3.1883    0.0000 C   0  0
   -3.9333    1.4750    0.0000 O   0  0
   -3.8042    0.4792    0.0000 O   0  0
   -3.2088   -2.2444    0.0000 C   0  0
   -3.9231   -2.6539    0.0000 C   0  0
   -3.9237   -3.4781    0.0000 C   0  0
   -3.2088   -3.8916    0.0000 C   0  0
   -2.4918   -3.4749    0.0000 C   0  0
   -2.4948   -2.6520    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
  8 14  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 15 17  1  0
  7 18  2  0
  8  9  1  0
  7 19  2  0
  4  5  1  0
  3 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 20  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDR01266>
6.58502665202918

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
    8.8738   -8.4086    0.0000 C   0  0
    8.1576   -8.8201    0.0000 C   0  0
    8.1558   -9.6415    0.0000 C   0  0
    8.8686  -10.0577    0.0000 N   0  0
    9.5848   -9.6462    0.0000 C   0  0
    9.5882   -8.8186    0.0000 C   0  0
    9.5882   -7.9960    0.0000 S   0  0
   10.0005   -7.2814    0.0000 O   0  0
    9.1755   -7.2816    0.0000 O   0  0
   10.3027   -8.4083    0.0000 C   0  0
   10.3016   -9.2357    0.0000 C   0  0
   11.0164   -9.6485    0.0000 C   0  0
   11.7328   -9.2352    0.0000 C   0  0
   11.7300   -8.4047    0.0000 C   0  0
   11.0146   -7.9955    0.0000 C   0  0
   12.4480   -9.6466    0.0000 O   0  0
    8.1592   -7.9963    0.0000 C   0  0
    8.1590   -7.1713    0.0000 O   0  0
    7.4449   -8.4090    0.0000 N   0  0
    6.7303   -7.9966    0.0000 O   0  0
   13.1618   -9.2329    0.0000 C   0  0
   13.8735   -9.6448    0.0000 C   0  0
   13.8659   -7.9947    0.0000 C   0  0
   13.1555   -8.4100    0.0000 C   0  0
   14.5831   -8.4040    0.0000 C   0  0
   14.5897   -9.2279    0.0000 C   0  0
   15.2948   -7.9869    0.0000 O   0  0
    8.8656  -10.8827    0.0000 C   0  0
   16.0120   -8.3947    0.0000 C   0  0
   16.7237   -7.9775    0.0000 F   0  0
   16.0174   -9.2196    0.0000 F   0  0
   16.7208   -8.8042    0.0000 F   0  0
    9.5786  -11.2977    0.0000 C   0  0
    8.1497  -11.2926    0.0000 C   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 28 34  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
9.39794000867204

$$$$

          11280715232D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    4.9792   -3.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2792   -3.1667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1000   -0.7292    0.0000 N   0  3  0  0  0  0           0  0  0
    3.5750   -3.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8667   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.1375    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1000    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -3.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8667   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8375   -5.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8625   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  6  2  0     0  0
 17 22  2  0     0  0
 18 21  1  0     0  0
 19 10  1  0     0  0
 20 23  2  0     0  0
 21 19  2  0     0  0
 22 19  1  0     0  0
 23 16  1  0     0  0
 24 15  2  0     0  0
 25  4  1  0     0  0
 26 14  1  0     0  0
 27 20  1  0     0  0
 28 27  1  0     0  0
 24 20  1  0     0  0
 18  9  2  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDR01266>
7.74472749489669

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.1125   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7042   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 21  1  0     0  0
 26 22  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
  7  8  2  0     0  0
 30 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDR01266>
9

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
   -1.4919    3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2064    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4919    2.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0430   -2.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -1.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7376   -2.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5446   -2.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7995   -3.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -1.6760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -3.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786   -2.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 19 13  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 21 17  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 32  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.68824613894425

><pIC50 value against TTDR01266>
6.59006687666871

$$$$

          11280715092D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
    3.4875   -0.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -1.6292    0.0000 S   0  0  0  0  0  0           0  0  0
    4.5250   -1.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0875   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1250    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6375    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542    1.4208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 14  2  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  6  1  0     0  0
 11  3  2  0     0  0
 12  5  1  0     0  0
 13  5  2  0     0  0
 14 13  1  0     0  0
 15 12  2  0     0  0
 16  8  2  0     0  0
 17  8  1  0     0  0
 18  2  1  0     0  0
 19 21  1  0     0  0
 20 10  1  0     0  0
 21 17  2  0     0  0
 22 16  1  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
 15  7  1  0     0  0
 27 28  1  0     0  0
 22 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.0395292224657

><pIC50 value against TTDR01266>
6.5185573714977

$$$$

          11280715002D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    5.3042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7792   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8250   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    6.3417   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9167   -7.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2167   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7375   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3542   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8250   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3875   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 12  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  7  2  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 19  2  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  4  2  0     0  0
 16  9  1  0     0  0
 17  8  2  0     0  0
 18  8  1  0     0  0
 19 24  1  0     0  0
 20 23  2  0     0  0
 21 14  1  0     0  0
 22  3  2  0     0  0
 23 21  1  0     0  0
 24 21  2  0     0  0
 25  5  2  0     0  0
 26 29  2  0     0  0
 27 18  1  0     0  0
 28 30  2  0     0  0
 29 22  1  0     0  0
 30 25  1  0     0  0
 31 16  1  0     0  0
 32 16  1  0     0  0
  7 26  1  0     0  0
  9 28  1  0     0  0
 20 12  1  0     0  0
M  CHG  2   4   1  13  -1
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDR01266>
7.92081875395237

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.9042   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1542   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0167   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.9042   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7667   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9167   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4250   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -1.5292    0.0000 Br  0  0  0  0  0  0           0  0  0
    7.6042   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6500   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.82390874094432

><pIC50 value against TTDR01266>
6.67778070526608

$$$$

  SciTegic11161115462D

 33 36  0  0  0  0            999 V2000
    6.2363   -8.4961    0.0000 C   0  0
    5.5201   -8.9076    0.0000 C   0  0
    5.5183   -9.7290    0.0000 C   0  0
    6.2311  -10.1452    0.0000 N   0  0
    6.9473   -9.7337    0.0000 C   0  0
    6.9507   -8.9061    0.0000 C   0  0
    6.9507   -8.0835    0.0000 S   0  0
    7.3630   -7.3689    0.0000 O   0  0
    6.5380   -7.3691    0.0000 O   0  0
    7.6652   -8.4958    0.0000 C   0  0
    7.6641   -9.3232    0.0000 C   0  0
    8.3789   -9.7360    0.0000 C   0  0
    9.0953   -9.3227    0.0000 C   0  0
    9.0925   -8.4922    0.0000 C   0  0
    8.3771   -8.0830    0.0000 C   0  0
    9.8105   -9.7341    0.0000 O   0  0
    5.5217   -8.0838    0.0000 C   0  0
    5.5215   -7.2588    0.0000 O   0  0
    4.8074   -8.4965    0.0000 N   0  0
    4.0928   -8.0841    0.0000 O   0  0
   10.5243   -9.3204    0.0000 C   0  0
   11.2360   -9.7323    0.0000 C   0  0
   11.2284   -8.0822    0.0000 C   0  0
   10.5180   -8.4975    0.0000 C   0  0
    6.2281  -10.9702    0.0000 C   0  0
    5.8182  -11.6821    0.0000 C   0  0
    6.6432  -11.6850    0.0000 C   0  0
   11.9456   -8.4915    0.0000 C   0  0
   11.9522   -9.3154    0.0000 C   0  0
   12.6573   -8.0744    0.0000 C   0  0
   13.3745   -8.4822    0.0000 F   0  0
   12.6519   -7.2494    0.0000 F   0  0
   13.3667   -7.6542    0.0000 F   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 29  1  0
 11 12  1  0
 28 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
 26 25  1  0
 27 26  1  0
 25 27  1  0
  8  7  2  0
 13 14  1  0
 28 29  2  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 28 30  1  0
 30 31  1  0
 13 16  1  0
 30 32  1  0
 10  7  1  0
 30 33  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
8.88605664769316

$$$$

          11290715552D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.7804   -6.6232    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4914   -6.2047    0.0000 C   0  0  1  0  0  0           0  0  0
   14.4845   -5.3797    0.0000 C   0  0  3  0  0  0           0  0  0
   15.1955   -4.9613    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7666   -4.9732    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2093   -6.6112    0.0000 P   0  0  3  0  0  0           0  0  0
   15.7917   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7082   -5.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7133   -7.2705    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0625   -6.2167    0.0000 S   0  0  3  0  0  0           0  0  0
   12.3458   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6535   -6.9331    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4732   -5.5012    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3475   -4.9720    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6317   -4.5596    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9151   -4.9740    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9189   -5.8052    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6353   -6.2139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1996   -4.5634    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1997   -3.7342    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4850   -3.3236    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7706   -3.7381    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7755   -4.5673    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4908   -4.9741    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0545   -3.3284    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0512   -2.5034    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7641   -2.0881    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3351   -2.0938    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
 10 13  2  0     0  0
 25 26  1  0     0  0
  6  7  2  0     0  0
 26 27  1  0     0  0
 11 14  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

          11280715062D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6 10  1  6     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  2  1  0     0  0
 13  9  2  0     0  0
 14  2  2  0     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  8  1  0     0  0
 12 19  1  1     0  0
 20 17  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 19  1  0     0  0
 25 24  1  0     0  0
 26 27  1  0     0  0
 27 25  1  0     0  0
 28 21  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
  3 13  1  0     0  0
 22 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.36653154442041

><pIC50 value against TTDR01266>
8.10790539730952

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 10 17  1  1     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
 23  8  1  0     0  0
 24 17  1  0     0  0
 25 12  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
 29 24  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 27  2  0     0  0
 33 26  1  0     0  0
 34 32  1  0     0  0
  3 12  1  0     0  0
 25 31  2  0     0  0
 33 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDR01266>
8.92081875395237

$$$$

          03140815512D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
   12.3702   -4.9272    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0847   -5.3397    0.0000 C   0  0  1  0  0  0           0  0  0
   12.3702   -4.1022    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0847   -6.1648    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7991   -6.5773    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3702   -6.5773    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7991   -4.9272    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6556   -5.3397    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9412   -4.9272    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7991   -4.1022    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5136   -5.3397    0.0000 S   0  0  3  0  0  0           0  0  0
   15.2216   -5.7476    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2195   -6.5658    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9267   -6.9736    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6349   -6.5644    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6316   -5.7431    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9238   -5.3390    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1014   -6.0543    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9327   -4.6290    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5136   -3.6897    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2265   -4.1071    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9406   -3.6952    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9410   -2.8693    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2215   -2.4570    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5104   -2.8712    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3504   -6.9754    0.0000 F   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
 13 14  1  0     0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.92081875395237

><pIC50 value against TTDR01266>
6.64206515299955

$$$$

  SciTegic01161211243D

 37 39  0  0  0  0            999 V2000
    4.1005  -11.7791    0.0000 C   0  0
    4.0993  -12.6068    0.0000 C   0  0
    4.8122  -13.0196    0.0000 C   0  0
    5.5316  -12.6062    0.0000 C   0  0
    5.5284  -11.7752    0.0000 C   0  0
    4.8102  -11.3663    0.0000 C   0  0
    4.8063  -10.5413    0.0000 S   0  0
    4.7987   -9.7121    0.0000 N   0  0
    5.6313  -10.5356    0.0000 O   0  0
    3.9814  -10.5513    0.0000 O   0  0
    5.5095   -9.2930    0.0000 C   0  0  2  0  0  0
    5.5019   -8.4681    0.0000 C   0  0
    6.2276   -9.6990    0.0000 C   0  0
    6.2125   -8.0490    0.0000 C   0  0
    4.7836   -8.0621    0.0000 C   0  0
    6.9382   -9.2799    0.0000 N   0  0
    6.2352  -10.5239    0.0000 O   0  0
    7.6565   -9.6858    0.0000 O   0  0
    4.0806   -9.3061    0.0000 O   0  0
    3.3698   -9.7252    0.0000 C   0  0
    2.6517   -9.3193    0.0000 C   0  0
    3.3774  -10.5502    0.0000 C   0  0
    4.8112  -13.8398    0.0000 C   0  0
    4.0944  -14.2504    0.0000 C   0  0
    4.0927  -15.0747    0.0000 C   0  0
    4.8070  -15.4892    0.0000 C   0  0
    5.5245  -15.0734    0.0000 C   0  0
    5.5227  -14.2506    0.0000 C   0  0
    4.8068  -16.3142    0.0000 O   0  0
    5.5210  -16.7269    0.0000 C   0  0
    5.5208  -17.5519    0.0000 C   0  0
    4.8046  -17.9594    0.0000 C   0  0
    4.8039  -18.7836    0.0000 C   0  0
    5.5188  -19.1971    0.0000 C   0  0
    6.2358  -18.7804    0.0000 C   0  0
    6.2329  -17.9575    0.0000 C   0  0
    5.5197  -20.0221    0.0000 Cl  0  0
  7  9  2  0
  8 19  1  0
  4  5  1  0
 19 20  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
 11  8  1  6
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 11 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 28 23  1  0
  3 23  1  0
 12 14  1  0
 26 29  1  0
  6  7  1  0
 29 30  1  0
 12 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 13 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 13 17  2  0
 34 35  1  0
 35 36  2  0
 36 31  1  0
 16 18  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00104>
8.01772876696043

><pIC50 value against TTDR01266>
7.20065945054642

$$$$

  Mrv0541 04051115152D          

 28 29  0  0  0  0            999 V2000
   -4.5022    1.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921    1.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3419    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.3451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9916    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216    1.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    0.0333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6286    0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4388    0.9687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    1.4365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987   -0.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589    0.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8775    0.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0334   -0.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7239   -1.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0016   -2.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0718   -0.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5317   -1.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  3  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6 25  1  6  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 24 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
9.98296666070122

><pIC50 value against TTDR01266>
9.74472749489669

$$$$

  SciTegic04301217312D

 57 62  0  0  0  0            999 V2000
    4.8346  -12.5283    0.0000 S   0  0
    5.2499  -11.8155    0.0000 O   0  0
    4.4249  -11.8122    0.0000 O   0  0
   -7.2204   -7.0292    0.0000 C   0  0
   -6.8079   -7.7436    0.0000 N   0  0
   -7.9250   -5.7958    0.0000 N   0  0
   -7.9250   -6.6208    0.0000 C   0  0
   -6.5074   -6.6208    0.0000 C   0  0
   -6.5074   -5.7958    0.0000 N   0  0
   -7.2204   -5.3792    0.0000 C   0  0
   -7.2204   -4.5542    0.0000 O   0  0
   -8.6445   -7.0344    0.0000 O   0  0
   -5.7871   -7.0344    0.0000 O   0  0
   -7.7911   -7.6322    0.0000 C   0  0
   -8.5995   -7.4364    0.0000 C   0  0
   -9.1705   -8.0387    0.0000 C   0  0
   -8.9322   -8.8357    0.0000 C   0  0
   -8.1199   -9.0270    0.0000 C   0  0
   -7.5537   -8.4232    0.0000 C   0  0
   -9.4992   -9.4356    0.0000 O   0  0
   -9.2606  -10.2261    0.0000 C   0  0
   -9.8322  -10.8225    0.0000 C   0  0
   -9.5931  -11.6123    0.0000 C   0  0
   -8.7882  -11.8035    0.0000 C   0  0
   -8.2222  -11.1986    0.0000 C   0  0
   -8.4584  -10.4112    0.0000 C   0  0
   -7.2174   -8.4603    0.0000 C   0  0
   -6.8097   -9.1726    0.0000 C   0  0
   -5.9816   -9.1769    0.0000 N   0  0
   -5.5669   -8.4626    0.0000 C   0  0
   -5.9775   -7.7440    0.0000 C   0  0
   -5.5718   -9.8929    0.0000 C   0  0
   -4.7468   -9.8960    0.0000 C   0  0
   -4.3370  -10.6121    0.0000 O   0  0
   -3.5120  -10.6152    0.0000 C   0  0
   -3.1022  -11.3312    0.0000 C   0  0
   -2.2772  -11.3343    0.0000 O   0  0
   -1.8674  -12.0504    0.0000 C   0  0
   -1.0424  -12.0535    0.0000 C   0  0
   -0.6326  -12.7695    0.0000 O   0  0
    0.1924  -12.7726    0.0000 C   0  0
    0.6021  -13.4886    0.0000 C   0  0
    1.4271  -13.4918    0.0000 N   0  0
    1.9082  -14.1590    0.0000 N   0  0
    2.6938  -13.9070    0.0000 N   0  0
    2.6969  -13.0820    0.0000 C   0  0
    1.9133  -12.8242    0.0000 C   0  0
    3.3661  -12.5995    0.0000 C   0  0
    4.1186  -12.9379    0.0000 N   0  0
    5.5475  -12.9435    0.0000 C   0  0
    5.5399  -13.7677    0.0000 C   0  0
    6.2520  -14.1829    0.0000 C   0  0
    6.9690  -13.7730    0.0000 C   0  0
    6.9695  -12.9438    0.0000 C   0  0
    6.2569  -12.5324    0.0000 C   0  0
    7.6824  -14.1873    0.0000 F   0  0
    4.1586  -13.7619    0.0000 C   0  0
  6  7  1  0
 14 15  2  0
  6 10  1  0
  5 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 15 16  1  0
 29 32  1  0
  7  4  1  0
 32 33  1  0
 16 17  2  0
 33 34  1  0
  4  8  1  0
 34 35  1  0
 17 18  1  0
 35 36  1  0
  8  9  1  0
 36 37  1  0
 18 19  2  0
 37 38  1  0
 19 14  1  0
 38 39  1  0
  9 10  1  0
 39 40  1  0
 17 20  1  0
 40 41  1  0
  1  3  2  0
 41 42  1  0
 20 21  1  0
 42 43  1  0
 43 44  1  0
 10 11  2  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 44 45  2  0
 45 46  1  0
 46 47  2  0
 47 43  1  0
  7 12  2  0
 46 48  1  0
 23 24  2  0
 48 49  1  0
 49  1  1  0
  1 50  1  0
 24 25  1  0
 50 51  2  0
  8 13  2  0
 51 52  1  0
 25 26  2  0
 52 53  2  0
 26 21  1  0
 53 54  1  0
  5 27  1  0
 54 55  2  0
 55 50  1  0
  2  1  2  0
 53 56  1  0
  4 14  1  0
 49 57  1  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDR01266>
7.82390874094432

$$$$

  SciTegic11161115462D

 34 36  0  0  0  0            999 V2000
   -2.8345   -3.7503    0.0000 C   0  0
   -3.5507   -4.1617    0.0000 C   0  0
   -3.5525   -4.9831    0.0000 C   0  0
   -2.8398   -5.3993    0.0000 N   0  0
   -2.1236   -4.9879    0.0000 C   0  0
   -2.1201   -4.1603    0.0000 C   0  0
   -2.1202   -3.3376    0.0000 S   0  0
   -1.7078   -2.6231    0.0000 O   0  0
   -2.5328   -2.6233    0.0000 O   0  0
   -1.4056   -3.7500    0.0000 C   0  0
   -1.4068   -4.5773    0.0000 C   0  0
   -0.6919   -4.9902    0.0000 C   0  0
    0.0245   -4.5769    0.0000 C   0  0
    0.0216   -3.7463    0.0000 C   0  0
   -0.6937   -3.3372    0.0000 C   0  0
    0.7396   -4.9882    0.0000 O   0  0
   -3.5491   -3.3380    0.0000 C   0  0
   -3.5493   -2.5130    0.0000 O   0  0
   -4.2635   -3.7506    0.0000 N   0  0
   -4.9781   -3.3383    0.0000 O   0  0
    1.4534   -4.5746    0.0000 C   0  0
    2.1652   -4.9864    0.0000 C   0  0
    2.1575   -3.3364    0.0000 C   0  0
    1.4472   -3.7517    0.0000 C   0  0
    2.8747   -3.7457    0.0000 C   0  0
    2.8814   -4.5696    0.0000 C   0  0
    3.5865   -3.3285    0.0000 O   0  0
   -2.8427   -6.2243    0.0000 C   0  0
    4.3036   -3.7363    0.0000 C   0  0
    5.0154   -3.3192    0.0000 F   0  0
    4.3090   -4.5613    0.0000 F   0  0
    5.0125   -4.1458    0.0000 F   0  0
   -3.5586   -6.6343    0.0000 C   0  0
   -2.1297   -6.6393    0.0000 O   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 28 34  2  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
8.79588001734407

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    4.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8625   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1833   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2125   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  7  1  0     0  0
 20 18  1  0     0  0
 21 24  1  0     0  0
 22  8  1  0     0  0
 23 16  1  0     0  0
 24 20  1  0     0  0
 25 11  1  0     0  0
 26 19  1  0     0  0
 27 21  2  0     0  0
 28 21  1  0     0  0
 29 23  1  0     0  0
 30 23  1  0     0  0
 31 22  2  0     0  0
 32 31  1  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 11  3  1  0     0  0
 32 25  2  0     0  0
 35 34  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDR01266>
7.79588001734407

$$$$

          11280715052D 1   1.00000     0.00000     0

 38 40  0     1  0            999 V2000
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6667   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1500   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  2  2  0     0  0
 11  1  2  0     0  0
 12 20  1  0     0  0
  5 13  1  1     0  0
  6 14  1  1     0  0
 15  7  2  0     0  0
 16  8  1  0     0  0
 17  7  1  0     0  0
 18 12  1  0     0  0
 19 22  1  0     0  0
 20 23  2  0     0  0
 21 13  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 17  1  0     0  0
 25 14  1  0     0  0
  8 26  1  1     0  0
 27 16  2  0     0  0
 28 16  1  0     0  0
 29 18  2  0     0  0
 30 18  1  0     0  0
 31 25  1  0     0  0
 32 25  1  0     0  0
 33 30  2  0     0  0
 34 27  1  0     0  0
 35 28  2  0     0  0
 36 29  1  0     0  0
 37 33  1  0     0  0
 38 35  1  0     0  0
 19 12  2  0     0  0
 34 38  2  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.60205999132796

><pIC50 value against TTDR01266>
7.88605664769316

$$$$

          11280714592D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    6.2167   -6.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7042   -6.5750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7417   -7.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7417   -8.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -6.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.7917   -7.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7917   -4.7625    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -3.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7000   -7.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6417   -7.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3167   -8.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6125   -6.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2625   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -8.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7292   -8.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.3667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  8  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12 28  1  0     0  0
 13  1  1  0     0  0
 14  1  1  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17  7  2  0     0  0
 18  3  1  0     0  0
 19  3  1  0     0  0
 20  4  1  0     0  0
 21  4  1  0     0  0
 22  9  2  0     0  0
 23  9  1  0     0  0
 24  6  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 30  1  0     0  0
 28 31  2  0     0  0
 29 16  1  0     0  0
 30 29  2  0     0  0
 31 29  1  0     0  0
 32 23  1  0     0  0
 27 12  2  0     0  0
M  CHG  2   7   1  15  -1
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDR01266>
8.61978875828839

$$$$

  SciTegic08041117222D

 34 36  0  0  0  0            999 V2000
   -1.6876  -17.7763    0.0000 S   0  0
   -1.2807  -17.0586    0.0000 O   0  0
   -2.1058  -17.0651    0.0000 O   0  0
   -2.3965  -18.1930    0.0000 C   0  0
   -3.1085  -18.6097    0.0000 C   0  0
   -3.1085  -19.4347    0.0000 C   0  0
   -2.3965  -19.8432    0.0000 O   0  0
   -1.6844  -19.4347    0.0000 C   0  0
   -1.6844  -18.6097    0.0000 C   0  0
   -3.1169  -17.7805    0.0000 C   0  0
   -0.9699  -18.1832    0.0000 C   0  0
   -0.9673  -19.0067    0.0000 C   0  0
   -0.2503  -19.4135    0.0000 C   0  0
    0.4619  -18.9953    0.0000 C   0  0
    0.4527  -18.1660    0.0000 C   0  0
   -0.2647  -17.7629    0.0000 C   0  0
   -3.1198  -16.9555    0.0000 O   0  0
   -3.8300  -18.1955    0.0000 N   0  0
   -4.5459  -17.7855    0.0000 O   0  0
    1.1802  -19.4013    0.0000 O   0  0
    1.8909  -18.9822    0.0000 C   0  0
    2.6092  -19.3882    0.0000 C   0  0
    3.3198  -18.9692    0.0000 C   0  0
    4.0382  -19.3751    0.0000 C   0  0
    4.7489  -18.9561    0.0000 N   0  0
    5.4671  -19.3620    0.0000 C   0  0
    5.4718  -20.1859    0.0000 C   0  0
    6.1893  -20.5918    0.0000 C   0  0
    6.9010  -20.1727    0.0000 C   0  0
    6.8907  -19.3434    0.0000 C   0  0
    6.1728  -18.9412    0.0000 C   0  0
    7.6198  -20.5777    0.0000 O   0  0
    4.0457  -20.2002    0.0000 O   0  0
    7.6285  -21.4027    0.0000 C   0  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 24 33  2  0
 16 11  1  0
 32 34  1  0
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDR01266>
7.50863830616573

$$$$

          11280715122D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.4667   -3.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    8.7542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    8.0375   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0792   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0500   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -1.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6000   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6000   -4.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1542   -4.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8875   -5.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11 16  1  0     0  0
 12 10  1  0     0  0
 13  1  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 12  1  0     0  0
 17 19  1  0     0  0
 18  8  1  0     0  0
 19 26  1  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22  7  1  0     0  0
 23 17  2  0     0  0
 24 13  1  0     0  0
 25 13  2  0     0  0
 26 28  2  0     0  0
 27 18  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 17  1  0     0  0
 31 16  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 33  2  0     0  0
 35 32  1  0     0  0
 36 34  1  0     0  0
 26 29  1  0     0  0
 36 35  2  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.09691001300806

><pIC50 value against TTDR01266>
5.04575749056067

$$$$

          11280715112D 1   1.00000     0.00000     0

 52 56  0     0  0            999 V2000
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8000   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.6542   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9417   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2292   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0500   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9417   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6667   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5125   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.6167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.9667   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0875   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  8  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10 12  1  0     0  0
 11  1  1  0     0  0
 12  5  2  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
 17  2  2  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20 11  2  0     0  0
 21 27  1  0     0  0
 22  3  1  0     0  0
 23 15  2  0     0  0
 24 28  2  0     0  0
 25  2  1  0     0  0
 26 11  1  0     0  0
 27 15  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30  7  1  0     0  0
 31 19  1  0     0  0
 32 29  1  0     0  0
 33 38  1  0     0  0
 34 30  1  0     0  0
 35 14  1  0     0  0
 36 39  2  0     0  0
 37 16  1  0     0  0
 38 34  1  0     0  0
 39 28  1  0     0  0
 40 36  1  0     0  0
 41 31  2  0     0  0
 42 31  1  0     0  0
 43 33  1  0     0  0
 44 33  2  0     0  0
 45 35  2  0     0  0
 46 45  1  0     0  0
 47 42  2  0     0  0
 48 43  2  0     0  0
 49 44  1  0     0  0
 50 41  1  0     0  0
 51 49  2  0     0  0
 52 47  1  0     0  0
 16 10  1  0     0  0
 46 37  2  0     0  0
 48 51  1  0     0  0
 52 50  2  0     0  0
 40 29  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDR01266>
8.39794000867204

$$$$

  CDK    9/16/09,9:57

 31 32  0  0  0  0  0  0  0  0999 V2000
   -2.6473  -19.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230  -20.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230  -19.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352  -19.5566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347  -21.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347  -22.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230  -22.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2230  -23.2754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347  -23.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347  -24.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506  -23.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506  -22.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664  -22.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664  -21.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506  -20.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823  -22.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7990  -22.0412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0831  -23.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071  -22.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046  -22.4504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071  -21.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046  -23.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664  -23.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3664  -24.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823  -24.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937  -24.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5088  -24.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5095  -25.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902  -26.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795  -25.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590  -19.5629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0 
  1  4  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  2  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 13 16  1  1  0  0  0 
 16 17  1  0  0  0  0 
 16 18  2  0  0  0  0 
  7 19  1  1  0  0  0 
 19 20  1  0  0  0  0 
 19 21  2  0  0  0  0 
 20 22  1  0  0  0  0 
 11 23  1  6  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  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 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  1 31  2  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.09151498112135

><pIC50 value against TTDR01266>
7.76955107862173

$$$$

  SciTegic04301217312D

 49 53  0  0  0  0            999 V2000
    7.6563   -3.9146    0.0000 N   0  0
    8.0792   -4.6350    0.0000 C   0  0
    8.9142   -4.6259    0.0000 C   0  0
    9.3245   -5.3380    0.0000 O   0  0
   10.1513   -5.3373    0.0000 C   0  0
   10.5659   -6.0493    0.0000 C   0  0
   11.3925   -6.0485    0.0000 O   0  0
   11.8072   -6.7605    0.0000 C   0  0
   12.6338   -6.7597    0.0000 C   0  0
   13.0442   -7.4718    0.0000 O   0  0
   13.8750   -7.4711    0.0000 C   0  0
   14.2856   -8.1831    0.0000 C   0  0
   15.1164   -8.1865    0.0000 O   0  0
   15.5246   -8.8979    0.0000 C   0  0
   16.3539   -8.8970    0.0000 C   0  0
   16.9140   -9.5140    0.0000 N   0  0
   17.6522   -9.1780    0.0000 N   0  0
   17.5722   -8.3613    0.0000 N   0  0
   16.7687   -8.1829    0.0000 C   0  0
   18.1976   -7.8142    0.0000 C   0  0
   18.0383   -7.0062    0.0000 C   0  0
   18.6598   -6.4715    0.0000 F   0  0
    6.4164   -1.7751    0.0000 C   0  0
    6.8285   -2.4887    0.0000 N   0  0
    5.7009   -0.5350    0.0000 N   0  0
    5.7009   -1.3631    0.0000 C   0  0
    7.1319   -1.3631    0.0000 C   0  0
    7.1319   -0.5350    0.0000 N   0  0
    6.4123   -0.1230    0.0000 C   0  0
    6.4039    0.7010    0.0000 O   0  0
    4.9794   -1.7844    0.0000 O   0  0
    7.8534   -1.7844    0.0000 O   0  0
    5.8835   -2.4106    0.0000 C   0  0
    5.0719   -2.2692    0.0000 C   0  0
    4.5476   -2.9000    0.0000 C   0  0
    4.8297   -3.6752    0.0000 C   0  0
    5.6375   -3.8162    0.0000 C   0  0
    6.1668   -3.1799    0.0000 C   0  0
    4.3056   -4.3201    0.0000 O   0  0
    4.5960   -5.0929    0.0000 C   0  0
    4.0722   -5.7302    0.0000 C   0  0
    4.3578   -6.4982    0.0000 C   0  0
    5.1730   -6.6392    0.0000 C   0  0
    5.6940   -5.9935    0.0000 C   0  0
    5.4096   -5.2279    0.0000 C   0  0
    6.4159   -3.2009    0.0000 C   0  0
    6.8286   -3.9125    0.0000 C   0  0
    8.0672   -3.2029    0.0000 C   0  0
    7.6569   -2.4852    0.0000 C   0  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 44 45  2  0
 45 40  1  0
 23 27  1  0
 23 33  1  0
 27 28  1  0
 33 34  2  0
 28 29  1  0
 34 35  1  0
 25 26  1  0
 35 36  2  0
 29 30  2  0
 36 37  1  0
 37 38  2  0
 38 33  1  0
 26 31  2  0
 36 39  1  0
 23 24  1  0
 39 40  1  0
 27 32  2  0
 40 41  2  0
 25 29  1  0
 41 42  1  0
 26 23  1  0
 42 43  2  0
 43 44  1  0
 24 46  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
 24 49  1  0
 46 47  1  0
 47  1  1  0
  1 48  1  0
 48 49  1  0
M  END

><pIC50 value against TTDC00104>
7.23657200643706

><pIC50 value against TTDR01266>
7.23657200643706

$$$$

  SciTegic08041117222D

 32 34  0  0  0  0            999 V2000
    9.9958   -9.0500    0.0000 S   0  0
   10.4027   -8.3323    0.0000 O   0  0
    9.5778   -8.3388    0.0000 O   0  0
    9.2870   -9.4667    0.0000 C   0  0
    8.5750   -9.8833    0.0000 C   0  0
    8.5750  -10.7083    0.0000 C   0  0
    9.2870  -11.1167    0.0000 O   0  0
    9.9990  -10.7083    0.0000 C   0  0
    9.9990   -9.8833    0.0000 C   0  0
    8.5667   -9.0542    0.0000 C   0  0
   10.7135   -9.4569    0.0000 C   0  0
   10.7162  -10.2803    0.0000 C   0  0
   11.4330  -10.6871    0.0000 C   0  0
   12.1452  -10.2689    0.0000 C   0  0
   12.1361   -9.4397    0.0000 C   0  0
   11.4187   -9.0366    0.0000 C   0  0
    8.5637   -8.2292    0.0000 O   0  0
    7.8537   -9.4692    0.0000 N   0  0
    7.1377   -9.0592    0.0000 O   0  0
   12.8634  -10.6749    0.0000 O   0  0
   13.5741  -10.2558    0.0000 C   0  0
   14.2923  -10.6618    0.0000 C   0  0
   15.0030  -10.2428    0.0000 C   0  0
   15.7212  -10.6487    0.0000 N   0  0
   16.4319  -10.2297    0.0000 C   0  0
   17.1501  -10.6356    0.0000 C   0  0
   16.4243   -9.4047    0.0000 O   0  0
   17.1548  -11.4594    0.0000 C   0  0
   17.8721  -11.8653    0.0000 C   0  0
   18.5838  -11.4462    0.0000 C   0  0
   18.5735  -10.6170    0.0000 C   0  0
   17.8556  -10.2148    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  7  8  1  0
 31 32  1  0
 32 26  1  0
M  END

><pIC50 value against TTDC00104>
6.18708664335714

><pIC50 value against TTDR01266>
5.50863830616573

$$$$

          11280715152D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -8.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -9.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  3 12  1  1     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22  5  1  0     0  0
 23  7  1  0     0  0
 24  7  1  0     0  0
 25 12  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 29  1  0     0  0
 33 28  1  0     0  0
 34 30  1  0     0  0
 20 18  2  0     0  0
 32 33  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.22184874961636

><pIC50 value against TTDR01266>
8.52287874528034

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 22  1  0     0  0
 28 21  2  0     0  0
 29 28  1  0     0  0
 11  3  1  0     0  0
 29 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.20065945054642

><pIC50 value against TTDR01266>
8.11350927482752

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   12.5971  -12.8440    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3081  -12.4255    0.0000 C   0  0  1  0  0  0           0  0  0
   13.3011  -11.6006    0.0000 C   0  0  3  0  0  0           0  0  0
   14.0121  -11.1821    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5832  -11.1941    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0260  -12.8320    0.0000 P   0  0  3  0  0  0           0  0  0
   14.6083  -13.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5249  -12.1750    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5300  -13.4913    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8792  -12.4375    0.0000 S   0  0  3  0  0  0           0  0  0
   11.1625  -12.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4701  -13.1540    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2899  -11.7220    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1642  -11.1928    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4484  -10.7804    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7318  -11.1949    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7356  -12.0261    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4520  -12.4347    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0162  -10.7843    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0164   -9.9550    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3017   -9.5445    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5873   -9.9589    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5922  -10.7882    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3075  -11.1950    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8712   -9.5493    0.0000 Cl  0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.06048074738138

><pIC50 value against TTDR01266>
9.09151498112135

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
   -3.8929  -11.1753    0.0000 C   0  0
   -4.6091  -11.5867    0.0000 C   0  0
   -4.6108  -12.4081    0.0000 C   0  0
   -3.8981  -12.8243    0.0000 O   0  0
   -3.1819  -12.4129    0.0000 C   0  0
   -3.1785  -11.5853    0.0000 C   0  0
   -3.1785  -10.7626    0.0000 S   0  0
   -2.7662  -10.0481    0.0000 O   0  0
   -3.5912  -10.0483    0.0000 O   0  0
   -2.4639  -11.1750    0.0000 C   0  0
   -2.4651  -12.0023    0.0000 C   0  0
   -1.7503  -12.4152    0.0000 C   0  0
   -1.0338  -12.0019    0.0000 C   0  0
   -1.0367  -11.1713    0.0000 C   0  0
   -1.7521  -10.7622    0.0000 C   0  0
   -0.3187  -12.4132    0.0000 O   0  0
   -4.6074  -10.7630    0.0000 C   0  0
   -4.6076   -9.9380    0.0000 O   0  0
   -5.3218  -11.1756    0.0000 N   0  0
   -6.0386  -10.7633    0.0000 O   0  0
    0.3951  -11.9996    0.0000 C   0  0
    1.1069  -12.4114    0.0000 C   0  0
    1.8202  -11.9985    0.0000 C   0  0
    1.8194  -11.1726    0.0000 C   0  0
    1.0992  -10.7614    0.0000 C   0  0
    0.3888  -11.1767    0.0000 C   0  0
    2.5326  -10.7580    0.0000 O   0  0
    3.2483  -11.1685    0.0000 C   0  0
    3.9616  -10.7539    0.0000 F   0  0
    3.2507  -11.9935    0.0000 F   0  0
    3.9583  -11.5792    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 24 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 28 30  1  0
 28 31  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
9.04575749056067

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.2917   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.6000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.9042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5167   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8875   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -2.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4292   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -2.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5667   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8875   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  1     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 11  3  1  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.74472749489669

><pIC50 value against TTDR01266>
6.4089353929735

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  1  1  0     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -3.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7 24  1  0     0  0
  8  5  1  0     0  0
  3  9  1  1     0  0
 10  1  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  4  2  0     0  0
  5 15  1  1     0  0
 16  6  2  0     0  0
 17 30  1  0     0  0
 18 21  1  0     0  0
 19  4  1  0     0  0
 20  6  1  0     0  0
 21 22  2  0     0  0
 22 12  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 29  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28 15  1  0     0  0
 29 19  1  0     0  0
 30 27  1  0     0  0
 31 26  1  0     0  0
 32 11  1  0     0  0
 33 18  1  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 32  2  0     0  0
 37 33  2  0     0  0
 11 18  2  0     0  0
 36 37  1  0     0  0
 31 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDR01266>
8.34678748622466

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    4.9792   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2542   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22  1  1  0     0  0
 23 13  1  0     0  0
 24 21  1  0     0  0
 25  9  1  0     0  0
 26 24  1  0     0  0
 27 32  1  0     0  0
 28  5  1  0     0  0
 29 25  1  0     0  0
 30 14  1  0     0  0
 31 16  1  0     0  0
 32 29  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 33  2  0     0  0
 43 39  2  0     0  0
 44 41  1  0     0  0
 44 40  2  0     0  0
 16  7  1  0     0  0
 43 42  1  0     0  0
 38 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.50863830616573

><pIC50 value against TTDR01266>
8.09691001300806

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
    6.3821   -6.8045    0.0000 C   0  0
    5.6659   -7.2159    0.0000 C   0  0
    5.6642   -8.0373    0.0000 C   0  0
    6.3769   -8.4535    0.0000 O   0  0
    7.0931   -8.0421    0.0000 C   0  0
    7.0965   -7.2144    0.0000 C   0  0
    7.0965   -6.3918    0.0000 S   0  0
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    6.6838   -5.6774    0.0000 O   0  0
    7.8111   -6.8041    0.0000 C   0  0
    7.8099   -7.6315    0.0000 C   0  0
    8.5247   -8.0444    0.0000 C   0  0
    9.2412   -7.6310    0.0000 C   0  0
    9.2383   -6.8005    0.0000 C   0  0
    8.5229   -6.3914    0.0000 C   0  0
    9.9563   -8.0424    0.0000 O   0  0
    5.6676   -6.3921    0.0000 C   0  0
    5.6674   -5.5671    0.0000 O   0  0
    4.9532   -6.8048    0.0000 N   0  0
    4.2386   -6.3925    0.0000 O   0  0
   10.6701   -7.6288    0.0000 C   0  0
   11.3819   -8.0406    0.0000 C   0  0
   12.0952   -7.6277    0.0000 C   0  0
   12.0944   -6.8018    0.0000 C   0  0
   11.3742   -6.3906    0.0000 C   0  0
   10.6638   -6.8059    0.0000 C   0  0
   12.8101   -8.0394    0.0000 C   0  0
   12.8110   -8.8644    0.0000 F   0  0
   13.5241   -7.6261    0.0000 F   0  0
   13.5208   -8.4500    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
 23 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDR01266>
7.52287874528034

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5500    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  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  4  9  1  1     0  0
 10  1  2  0     0  0
 11 13  1  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  3  2  0     0  0
  5 15  1  1     0  0
 16  7  2  0     0  0
 17 19  1  0     0  0
 18  7  1  0     0  0
 19 21  2  0     0  0
 20  6  1  0     0  0
 21 12  1  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 15  1  0     0  0
 25 11  1  0     0  0
 26 17  1  0     0  0
 27 23  2  0     0  0
 28 23  1  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 25  2  0     0  0
 32 26  2  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
 11 17  2  0     0  0
 31 32  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDR01266>
8.11350927482752

$$$$

  SciTegic08041117222D

 35 38  0  0  0  0            999 V2000
    0.4459   -9.1000    0.0000 C   0  0
    0.4459   -9.9250    0.0000 C   0  0
    1.1579  -10.3333    0.0000 O   0  0
    1.8699   -9.9250    0.0000 C   0  0
    1.8699   -9.1000    0.0000 C   0  0
    1.1579   -8.6833    0.0000 C   0  0
    0.4185   -8.2973    0.0000 C   0  0
   -0.2774   -8.7405    0.0000 N   0  0
    0.3826   -7.4731    0.0000 O   0  0
   -1.0091   -8.3595    0.0000 O   0  0
    1.8667   -8.2667    0.0000 S   0  0
    2.5844   -8.6736    0.0000 C   0  0
    2.2750   -7.5500    0.0000 O   0  0
    1.2792   -7.6792    0.0000 O   0  0
    2.5870   -9.4969    0.0000 C   0  0
    3.3039   -9.9037    0.0000 C   0  0
    4.0161   -9.4856    0.0000 C   0  0
    4.0069   -8.6564    0.0000 C   0  0
    3.2895   -8.2533    0.0000 C   0  0
    4.7343   -9.8915    0.0000 O   0  0
    5.4450   -9.4725    0.0000 C   0  0
    6.1632   -9.8785    0.0000 C   0  0
    6.8734   -9.4601    0.0000 C   0  0
    7.5933   -9.8631    0.0000 N   0  0
    7.6927  -10.6817    0.0000 N   0  0
    8.5017  -10.8432    0.0000 C   0  0
    8.9054  -10.1236    0.0000 N   0  0
    8.3458   -9.5175    0.0000 N   0  0
    8.7870  -11.6174    0.0000 C   0  0
    8.2575  -12.2507    0.0000 C   0  0
    8.5424  -13.0242    0.0000 C   0  0
    9.3562  -13.1646    0.0000 C   0  0
    9.8845  -12.5254    0.0000 C   0  0
    9.5968  -11.7545    0.0000 N   0  0
    9.6427  -13.9382    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
6.95860731484177

><pIC50 value against TTDR01266>
6.61978875828839

$$$$

  SciTegic08041117222D

 32 33  0  0  0  0            999 V2000
   30.1626  -10.9398    0.0000 C   0  0
   29.7584  -11.6590    0.0000 C   0  0
   30.5834  -11.6494    0.0000 C   0  0
   23.0083   -9.3542    0.0000 S   0  0
   23.4152   -8.6365    0.0000 O   0  0
   22.5903   -8.6429    0.0000 O   0  0
   22.2995   -9.7708    0.0000 C   0  0
   21.5875  -10.1875    0.0000 C   0  0
   21.5875  -11.0125    0.0000 C   0  0
   22.2995  -11.4208    0.0000 O   0  0
   23.0115  -11.0125    0.0000 C   0  0
   23.0115  -10.1875    0.0000 C   0  0
   21.5792   -9.3583    0.0000 C   0  0
   23.7260   -9.7611    0.0000 C   0  0
   23.7287  -10.5844    0.0000 C   0  0
   24.4455  -10.9912    0.0000 C   0  0
   25.1577  -10.5731    0.0000 C   0  0
   25.1486   -9.7439    0.0000 C   0  0
   24.4312   -9.3408    0.0000 C   0  0
   21.5762   -8.5333    0.0000 O   0  0
   20.8662   -9.7734    0.0000 N   0  0
   20.1502   -9.3634    0.0000 O   0  0
   25.8759  -10.9790    0.0000 O   0  0
   26.5866  -10.5600    0.0000 C   0  0
   27.3048  -10.9660    0.0000 C   0  0
   28.0155  -10.5469    0.0000 C   0  0
   28.7337  -10.9529    0.0000 N   0  0
   29.4444  -10.5338    0.0000 C   0  0
   29.4368   -9.7089    0.0000 O   0  0
   30.8681  -10.5190    0.0000 C   0  0
   31.5884  -10.9214    0.0000 C   0  0
   32.2969  -10.4988    0.0000 C   0  0
  1  3  1  0
 16 17  2  0
  5  4  2  0
 17 18  1  0
  8  7  1  0
 18 19  2  0
 19 14  1  0
  9 10  1  0
 13 20  2  0
 10 11  1  0
 13 21  1  0
 11 12  1  0
 21 22  1  0
 12  7  1  0
 17 23  1  0
  8  9  1  0
 23 24  1  0
  7 13  1  0
 24 25  1  0
  7  4  1  0
 25 26  1  0
  4  6  2  0
 26 27  1  0
  4 14  1  0
 27 28  1  0
 28  1  1  0
 28 29  2  0
 14 15  2  0
 30  1  1  0
  2  1  1  0
 30 31  1  0
 15 16  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00104>
6.34678748622466

><pIC50 value against TTDR01266>
5.92081875395237

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 17  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 34  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 11  1  0     0  0
 33 10  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 18  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.79317412396815

><pIC50 value against TTDR01266>
7.2839966563652

$$$$

          11280715492D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    9.7862  -10.7284    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4969  -10.3168    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0713  -10.3168    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7862  -11.5517    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2119  -10.7284    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2119  -11.5517    0.0000 C   0  0  3  0  0  0           0  0  0
   10.4969  -11.9633    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4969  -12.7867    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7862  -13.1983    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0717  -12.7836    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3615  -13.1946    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3611  -14.0188    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0769  -14.4303    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7884  -14.0169    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4969   -9.4934    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9394  -11.9723    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6674  -11.5525    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9389  -12.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6678  -10.7123    0.0000 C   0  0  3  0  0  0           0  0  0
   13.3959  -10.2925    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2247   -9.0733    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2247   -8.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9524   -7.8128    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4969   -7.8128    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6801   -8.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6801   -9.0733    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4078   -9.4934    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9524   -9.4934    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9464  -10.3295    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1202  -10.7184    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8512  -10.3039    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  6 16  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 16 18  2  0     0  0
  2  5  1  0     0  0
 17 19  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
 20 27  2  0     0  0
 19 29  1  0     0  0
  1  3  2  0     0  0
 15 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 22 24  2  0     0  0
  1  2  1  0     0  0
 23 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
 26 28  1  0     0  0
 14  9  1  0     0  0
 28 29  1  0     0  0
  1  4  1  0     0  0
 20 30  1  0     0  0
  2 15  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.09151498112135

><pIC50 value against TTDR01266>
7.76955107862173

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDR01266>
7.67778070526608

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    7.4042   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9292   -2.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5292   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4750   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -2.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1292   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    8.5792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5500   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8125   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  9  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  8  2  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 10 14  1  6     0  0
 15  5  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20  4  2  0     0  0
 21  5  2  0     0  0
 15 22  1  1     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 12 25  1  1     0  0
 26 24  1  0     0  0
 27  8  1  0     0  0
 28 11  1  0     0  0
 29 13  1  0     0  0
 30 22  1  0     0  0
 31 17  1  0     0  0
 32 30  1  0     0  0
 33 30  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
 11 16  1  0     0  0
 35 28  2  0     0  0
  6 17  1  0     0  0
 31 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.1249387366083

><pIC50 value against TTDR01266>
8.20760831050175

$$$$

          11280714592D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    7.8292   -7.2375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2167   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7000   -6.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2750   -7.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -5.1375    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8125   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -7.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -7.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -7.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2792   -5.4375    0.0000 O   0  5  0  0  0  0           0  0  0
    3.7000   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -4.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7417   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -8.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1542   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8375   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542   -6.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -8.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -8.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417   -8.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -7.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  4  1  0     0  0
  7 15  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 21  2  0     0  0
 16 27  1  0     0  0
 17  6  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 17  1  0     0  0
 22  6  2  0     0  0
 23 10  2  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 29  1  0     0  0
 27 30  2  0     0  0
 28 19  1  0     0  0
 29 28  2  0     0  0
 30 28  1  0     0  0
 31 25  1  0     0  0
 32 34  1  0     0  0
 33  9  2  0     0  0
 34 35  2  0     0  0
 35 21  1  0     0  0
 36 24  1  0     0  0
 37 24  2  0     0  0
 38 33  1  0     0  0
 39 38  2  0     0  0
 39 37  1  0     0  0
  7 32  2  0     0  0
 26 16  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDR01266>
8.69897000433602

$$$$

          11280715112D 1   1.00000     0.00000     0

 56 61  0     0  0            999 V2000
    2.1792   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0375   -2.6750    0.0000 P   0  0  3  0  0  0           0  0  0
    2.9000   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5625   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1792   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3250   -3.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4667   -2.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6042   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2875   -5.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3250   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -5.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3083   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1792   -3.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3083   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -1.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8917   -1.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0375   -3.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3167   -0.8792    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.9333   -3.0500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.4667   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4375   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -5.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3042   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2042   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3750   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3250   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0625   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4 14  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11 10  2  0     0  0
 12 16  1  0     0  0
 13  5  1  0     0  0
 14 13  1  0     0  0
 15 20  1  0     0  0
 16  3  1  0     0  0
 17 19  1  0     0  0
 18  3  1  0     0  0
 19 12  2  0     0  0
 20  4  1  0     0  0
 21 11  1  0     0  0
 22 12  1  0     0  0
 23 30  1  0     0  0
 24 22  2  0     0  0
 25 10  1  0     0  0
 26  4  2  0     0  0
 27  2  2  0     0  0
 28  9  2  0     0  0
 29  5  2  0     0  0
 30 25  2  0     0  0
 31 14  1  0     0  0
 32 18  2  0     0  0
 33  8  1  0     0  0
 34  4  1  0     0  0
 35 18  1  0     0  0
 36 21  1  0     0  0
 37 30  1  0     0  0
 38 15  1  0     0  0
 39 31  1  0     0  0
 40 44  1  0     0  0
 41 38  1  0     0  0
 42 22  1  0     0  0
 43 24  1  0     0  0
 44 41  1  0     0  0
 45 39  2  0     0  0
 46 39  1  0     0  0
 47 40  1  0     0  0
 48 40  2  0     0  0
 49 42  2  0     0  0
 50 49  1  0     0  0
 51 46  2  0     0  0
 52 47  2  0     0  0
 53 48  1  0     0  0
 54 45  1  0     0  0
 55 53  2  0     0  0
 56 51  1  0     0  0
  6 11  1  0     0  0
 23 21  2  0     0  0
 56 54  2  0     0  0
 52 55  1  0     0  0
 24 17  1  0     0  0
 50 43  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDR01266>
7.76955107862173

$$$$

  SciTegic11161115462D

 33 35  0  0  0  0            999 V2000
    6.9446  -13.9295    0.0000 C   0  0
    6.2284  -14.3409    0.0000 C   0  0
    6.2267  -15.1623    0.0000 C   0  0
    6.9394  -15.5785    0.0000 N   0  0
    7.6556  -15.1671    0.0000 C   0  0
    7.6590  -14.3394    0.0000 C   0  0
    7.6590  -13.5168    0.0000 S   0  0
    8.0713  -12.8022    0.0000 O   0  0
    7.2463  -12.8024    0.0000 O   0  0
    8.3736  -13.9291    0.0000 C   0  0
    8.3724  -14.7565    0.0000 C   0  0
    9.0872  -15.1694    0.0000 C   0  0
    9.8037  -14.7560    0.0000 C   0  0
    9.8008  -13.9255    0.0000 C   0  0
    9.0854  -13.5164    0.0000 C   0  0
   10.5188  -15.1674    0.0000 O   0  0
    6.2301  -13.5171    0.0000 C   0  0
    6.2299  -12.6921    0.0000 O   0  0
    5.5157  -13.9298    0.0000 N   0  0
    4.8011  -13.5175    0.0000 O   0  0
   11.2326  -14.7538    0.0000 C   0  0
   11.9444  -15.1656    0.0000 C   0  0
   11.9367  -13.5156    0.0000 C   0  0
   11.2263  -13.9309    0.0000 C   0  0
   12.6539  -13.9249    0.0000 C   0  0
   12.6606  -14.7487    0.0000 C   0  0
   13.3657  -13.5077    0.0000 C   0  0
   14.0828  -13.9155    0.0000 F   0  0
   13.3603  -12.6827    0.0000 F   0  0
   14.0750  -13.0875    0.0000 F   0  0
    6.9365  -16.4035    0.0000 C   0  0
    7.6495  -16.8185    0.0000 C   0  0
    6.2205  -16.8135    0.0000 C   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
  4 31  1  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 31 33  1  0
M  END

><pIC50 value against TTDC00104>
9.52287874528034

><pIC50 value against TTDR01266>
8.85387196432176

$$$$

  CDK    9/16/09,9:54

 41 43  0  0  0  0  0  0  0  0999 V2000
   -3.1355  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -19.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776  -18.6417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -18.6417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658  -19.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802  -19.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2937  -19.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0077  -19.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -18.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887  -18.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776  -18.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7221  -18.2319    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333  -17.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1383  -18.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052  -17.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500  -19.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125  -17.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8816  -18.6387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316  -18.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9950  -17.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0006  -16.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7222  -16.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4396  -16.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4306  -17.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291  -15.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182  -14.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020  -15.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085  -14.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020  -14.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210  -13.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285  -14.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5645  -19.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211  -20.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7066  -21.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  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 
  2  4  1  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 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
  4  5  1  0  0  0  0 
 22 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
  2 39  1  6  0  0  0 
  7 10  1  0  0  0  0 
 39 40  1  0  0  0  0 
 18 20  2  0  0  0  0 
 39 41  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
9.45593195564972

><pIC50 value against TTDR01266>
9.53760200210104

$$$$

          03140815512D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
   12.3702   -9.8818    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0847  -10.2944    0.0000 C   0  0  1  0  0  0           0  0  0
   12.3702   -9.0568    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0847  -11.1194    0.0000 C   0  0  3  0  0  0           0  0  0
   13.7991  -11.5319    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3702  -11.5319    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7991   -9.8818    0.0000 N   0  0  3  0  0  0           0  0  0
   11.6556  -10.2944    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9412   -9.8818    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7991   -9.0568    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5136  -10.2944    0.0000 S   0  0  3  0  0  0           0  0  0
   15.2216  -10.7024    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2195  -11.5204    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9267  -11.9283    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6349  -11.5191    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6316  -10.6978    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9238  -10.2937    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1014  -11.0090    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9327   -9.5837    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5136   -8.6443    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2265   -9.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9406   -8.6499    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9410   -7.8240    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2215   -7.4116    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5104   -7.8259    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3504  -11.9301    0.0000 O   0  0  0  0  0  0           0  0  0
   17.3521  -12.7551    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0675  -13.1660    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0693  -13.9910    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  2  4  1  6     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDR01266>
8.69897000433602

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
   -3.4882    1.5316    0.0000 C   0  0
   -3.0762    0.8180    0.0000 N   0  0
   -4.1995    2.7636    0.0000 N   0  0
   -4.1995    1.9396    0.0000 C   0  0
   -2.7770    1.9396    0.0000 C   0  0
   -2.7770    2.7636    0.0000 N   0  0
   -3.4882    3.1798    0.0000 C   0  0
   -3.4882    4.0039    0.0000 O   0  0
   -4.9126    1.5264    0.0000 O   0  0
   -2.0640    1.5264    0.0000 O   0  0
   -3.4889    0.1061    0.0000 C   0  0
   -3.0804   -0.6055    0.0000 C   0  0
   -2.2560   -0.6097    0.0000 N   0  0
   -1.8418    0.1038    0.0000 C   0  0
   -2.2519    0.8215    0.0000 C   0  0
   -1.8467   -1.3250    0.0000 C   0  0
   -2.2614   -2.0371    0.0000 C   0  0
   -1.8520   -2.7523    0.0000 F   0  0
   -4.0586    0.9293    0.0000 C   0  0
   -4.8659    1.1249    0.0000 C   0  0
   -5.4360    0.5232    0.0000 C   0  0
   -5.1995   -0.2729    0.0000 C   0  0
   -4.3877   -0.4640    0.0000 C   0  0
   -3.8213    0.1391    0.0000 C   0  0
   -5.7652   -0.8721    0.0000 O   0  0
   -5.5291   -1.6618    0.0000 C   0  0
   -6.1046   -2.2575    0.0000 C   0  0
   -5.8629   -3.0464    0.0000 C   0  0
   -5.0604   -3.2374    0.0000 C   0  0
   -4.4937   -2.6332    0.0000 C   0  0
   -4.7322   -1.8467    0.0000 C   0  0
 14 15  1  0
  3  4  1  0
 13 16  1  0
  7  8  2  0
 16 17  1  0
 17 18  1  0
  4  9  2  0
  1 19  1  0
  1  2  1  0
 19 20  2  0
  5 10  2  0
 20 21  1  0
  2 11  1  0
 21 22  2  0
  3  7  1  0
 22 23  1  0
  4  1  1  0
 23 24  2  0
 24 19  1  0
  1  5  1  0
 22 25  1  0
  5  6  1  0
 25 26  1  0
  6  7  1  0
 26 27  2  0
  2 15  1  0
 27 28  1  0
 11 12  1  0
 28 29  2  0
 12 13  1  0
 29 30  1  0
 13 14  1  0
 30 31  2  0
 31 26  1  0
M  ISO  1  18  18
M  END

><pIC50 value against TTDC00104>
7.63827216398241

><pIC50 value against TTDR01266>
6.86012091359876

$$$$

          11280715242D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    5.1167   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1167   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  5  2  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  6  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15 10  2  0     0  0
 16  5  1  0     0  0
 17  4  1  0     0  0
 18 10  1  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21  9  1  0     0  0
 22 13  1  0     0  0
 23 18  1  0     0  0
 24 14  1  0     0  0
 25 22  1  0     0  0
 26 22  2  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
  8  9  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDR01266>
9.22184874961636

$$$$

          11280715112D 1   1.00000     0.00000     0

 50 54  0     0  0            999 V2000
    4.7917   -2.6917    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -2.6792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 28  1  0     0  0
 26 22  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 26  1  0     0  0
 30 32  1  0     0  0
 31 14  1  0     0  0
 32 25  1  0     0  0
 33 16  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 29  1  0     0  0
 37 29  2  0     0  0
 38 30  2  0     0  0
 39 30  1  0     0  0
 40 31  2  0     0  0
 41 40  1  0     0  0
 42 37  1  0     0  0
 43 36  2  0     0  0
 44 35  2  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 34  1  0     0  0
 48 46  1  0     0  0
 49 42  2  0     0  0
 50 44  1  0     0  0
 50 47  2  0     0  0
 48 45  2  0     0  0
 16  7  1  0     0  0
 49 43  1  0     0  0
 41 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.07058107428571

><pIC50 value against TTDR01266>
7.69897000433602

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    9.2250   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4667   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3375   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3542   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0625   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.2167   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2375   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4417   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9250   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7625   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 18  1  0     0  0
 20 17  2  0     0  0
 21 19  2  0     0  0
  8 22  1  1     0  0
 23 13  2  0     0  0
 24 13  1  0     0  0
 25 21  1  0     0  0
 26 24  2  0     0  0
 27 23  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.35654732351381

><pIC50 value against TTDR01266>
6.65757731917779

$$$$

          11280715122D 1   1.00000     0.00000     0

 56 60  0     0  0            999 V2000
    7.8667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3000   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    7.1542   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4417   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8750   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8667   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5500   -5.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0125   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -4.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2542   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -3.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3000   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2750   -3.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5875   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6667   -2.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5125   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7000   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -5.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8750   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6375   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917    0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  7  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16  5  1  0     0  0
 17 19  1  0     0  0
 18 16  2  0     0  0
 19 10  1  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23 10  2  0     0  0
 24 15  2  0     0  0
 25 12  2  0     0  0
 26 15  1  0     0  0
 27  3  1  0     0  0
 28  2  1  0     0  0
 29 12  1  0     0  0
 30  8  1  0     0  0
 31 26  1  0     0  0
 32 22  1  0     0  0
 33 31  1  0     0  0
 34 39  1  0     0  0
 35 30  1  0     0  0
 36 16  1  0     0  0
 37 19  1  0     0  0
 38 18  1  0     0  0
 39 35  1  0     0  0
 40 32  2  0     0  0
 41 32  1  0     0  0
 42 33  2  0     0  0
 43 33  1  0     0  0
 44 34  1  0     0  0
 45 34  2  0     0  0
 46 36  2  0     0  0
 47 46  1  0     0  0
 48 45  1  0     0  0
 49 40  1  0     0  0
 50 41  2  0     0  0
 51 42  1  0     0  0
 52 43  2  0     0  0
 53 44  2  0     0  0
 54 52  1  0     0  0
 55 48  2  0     0  0
 56 50  1  0     0  0
 18 11  1  0     0  0
 47 38  2  0     0  0
 55 53  1  0     0  0
 56 49  2  0     0  0
 54 51  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDR01266>
8.25963731050576

$$$$

          11280715112D 1   1.00000     0.00000     0

 52 57  0     0  0            999 V2000
    8.1875   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6167   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    1.7542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1875   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9000   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0417   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1875   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8250   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6167   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 17  1  0     0  0
  3  8  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10  2  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
 13  3  2  0     0  0
 14 16  1  0     0  0
 15  1  1  0     0  0
 16  7  2  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 19  2  0     0  0
 22  2  2  0     0  0
 23  5  2  0     0  0
 24 10  1  0     0  0
 25  8  2  0     0  0
 26 15  2  0     0  0
 27  4  1  0     0  0
 28  2  1  0     0  0
 29 15  1  0     0  0
 30 11  1  0     0  0
 31 24  1  0     0  0
 32 38  1  0     0  0
 33 30  1  0     0  0
 34 19  1  0     0  0
 35 18  1  0     0  0
 36 20  1  0     0  0
 37 21  1  0     0  0
 38 33  1  0     0  0
 39 31  2  0     0  0
 40 31  1  0     0  0
 41 32  1  0     0  0
 42 32  2  0     0  0
 43 34  2  0     0  0
 44 35  2  0     0  0
 45 36  2  0     0  0
 46 43  1  0     0  0
 47 40  2  0     0  0
 48 41  2  0     0  0
 49 42  1  0     0  0
 50 39  1  0     0  0
 51 49  2  0     0  0
 52 47  1  0     0  0
 21 14  1  0     0  0
 46 37  2  0     0  0
 48 51  1  0     0  0
 52 50  2  0     0  0
 20 18  2  0     0  0
 44 45  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.5667   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.6542   -7.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0792   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1750   -7.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6417   -6.6042    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1750   -6.9125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6125   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  8  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 22  1  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18  4  1  0     0  0
 19  4  1  0     0  0
 20  4  1  0     0  0
 21 24  1  0     0  0
 22 25  2  0     0  0
 23 14  1  0     0  0
 24 23  2  0     0  0
 25 23  1  0     0  0
 26 17  1  0     0  0
 27  5  2  0     0  0
 28 29  2  0     0  0
 29 27  1  0     0  0
  8 28  1  0     0  0
 21 12  2  0     0  0
M  CHG  2   3   1  13  -1
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDR01266>
9.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.7042   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.8042    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.1125    0.0000 O   0  5  0  0  0  0           0  0  0
    6.7417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  8  1  0     0  0
  7 16  2  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  5  1  0     0  0
 11  2  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 21  1  0     0  0
 17 20  2  0     0  0
 18 10  1  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 15  1  0     0  0
 23  5  2  0     0  0
 24 23  1  0     0  0
 25 10  2  0     0  0
 26 24  2  0     0  0
 27 18  2  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 18 26  1  0     0  0
 17  7  1  0     0  0
 27 29  1  0     0  0
M  CHG  2   2   1   9  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDR01266>
7.74472749489669

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.1000   -3.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6917   -3.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2792   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1000   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -0.3250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  2  0     0  0
 11  7  1  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 11  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19  3  1  0     0  0
 20 12  1  0     0  0
 21 16  1  0     0  0
 22  7  2  0     0  0
 23 11  2  0     0  0
 24 21  1  0     0  0
 25 22  1  0     0  0
 26 25  2  0     0  0
 17 16  2  0     0  0
 26 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDR01266>
7.65757731917779

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  6     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 10  2  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 11 17  1  1     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 19  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23 10  1  0     0  0
 24 17  1  0     0  0
 25 12  1  0     0  0
 26 24  1  0     0  0
 27 24  1  0     0  0
 28 22  1  0     0  0
 29 21  1  0     0  0
 30 23  2  0     0  0
 31 30  1  0     0  0
 32 28  1  0     0  0
  6 12  1  0     0  0
 25 31  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDR01266>
7.56863623584101

$$$$

  SciTegic04301217312D

 56 61  0  0  0  0            999 V2000
   12.0370  -11.3458    0.0000 C   0  0
   12.4495  -12.0603    0.0000 N   0  0
   11.3250  -10.1125    0.0000 N   0  0
   11.3250  -10.9375    0.0000 C   0  0
   12.7490  -10.9375    0.0000 C   0  0
   12.7490  -10.1125    0.0000 N   0  0
   12.0370   -9.6958    0.0000 C   0  0
   12.0370   -8.8708    0.0000 O   0  0
   10.6111  -11.3510    0.0000 O   0  0
   13.4629  -11.3510    0.0000 O   0  0
   11.4661  -11.9489    0.0000 C   0  0
   10.6579  -11.7530    0.0000 C   0  0
   10.0872  -12.3554    0.0000 C   0  0
   10.3239  -13.1524    0.0000 C   0  0
   11.1365  -13.3437    0.0000 C   0  0
   11.7037  -12.7399    0.0000 C   0  0
    9.7576  -13.7523    0.0000 O   0  0
    9.9939  -14.5427    0.0000 C   0  0
    9.4239  -15.1392    0.0000 C   0  0
    9.6597  -15.9290    0.0000 C   0  0
   10.4632  -16.1201    0.0000 C   0  0
   11.0305  -15.5153    0.0000 C   0  0
   10.7917  -14.7278    0.0000 C   0  0
   12.0341  -12.7770    0.0000 C   0  0
   12.4431  -13.4893    0.0000 C   0  0
   13.2684  -13.4936    0.0000 N   0  0
   13.6831  -12.7792    0.0000 C   0  0
   13.2725  -12.0607    0.0000 C   0  0
   13.6782  -14.2096    0.0000 C   0  0
   14.5032  -14.2127    0.0000 C   0  0
   14.9130  -14.9287    0.0000 O   0  0
   15.7380  -14.9318    0.0000 C   0  0
   16.1478  -15.6479    0.0000 C   0  0
   16.9728  -15.6510    0.0000 O   0  0
   17.3826  -16.3670    0.0000 C   0  0
   18.2076  -16.3701    0.0000 C   0  0
   18.6174  -17.0862    0.0000 O   0  0
   19.4424  -17.0893    0.0000 C   0  0
   19.8521  -17.8053    0.0000 C   0  0
   20.6771  -17.8084    0.0000 N   0  0
   21.1582  -18.4757    0.0000 N   0  0
   21.9438  -18.2237    0.0000 N   0  0
   21.9469  -17.3987    0.0000 C   0  0
   21.1633  -17.1409    0.0000 C   0  0
   22.6423  -16.9551    0.0000 C   0  0
   23.3743  -17.3357    0.0000 C   0  0
   24.0699  -16.8921    0.0000 C   0  0
   24.8019  -17.2727    0.0000 C   0  0
   25.4974  -16.8291    0.0000 O   0  0
   26.2294  -17.2097    0.0000 C   0  0
   26.2628  -18.0337    0.0000 C   0  0
   26.9939  -18.4143    0.0000 C   0  0
   27.6905  -17.9706    0.0000 C   0  0
   27.6512  -17.1422    0.0000 N   0  0
   26.9197  -16.7654    0.0000 C   0  0
   26.8800  -15.9414    0.0000 F   0  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 13 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  1  0
  7  8  2  0
 34 35  1  0
 14 17  1  0
 35 36  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
  4  9  2  0
 38 39  1  0
 18 19  2  0
 39 40  1  0
 40 41  1  0
  1  2  1  0
 19 20  1  0
  5 10  2  0
 20 21  2  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
 44 40  1  0
  3  7  1  0
 43 45  1  0
 21 22  1  0
 45 46  1  0
  1 11  1  0
 46 47  1  0
 22 23  2  0
 47 48  1  0
 23 18  1  0
 48 49  1  0
  2 24  1  0
 49 50  1  0
  4  1  1  0
 50 51  2  0
 11 12  2  0
 51 52  1  0
  1  5  1  0
 52 53  2  0
 12 13  1  0
 53 54  1  0
  5  6  1  0
 54 55  2  0
 55 50  1  0
  2 28  1  0
 55 56  1  0
M  END

><pIC50 value against TTDC00104>
7.2839966563652

><pIC50 value against TTDR01266>
6.93554201077308

$$$$

          11280715152D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.7167   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
  3 12  1  1     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 20  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 25  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDR01266>
7

$$$$

  SciTegic11161111432D

 34 37  0  0  0  0            999 V2000
    5.0583   -5.8428    0.0000 C   0  0
    4.3431   -5.4316    0.0000 N   0  0
    4.3403   -4.6090    0.0000 C   0  0  2  0  0  0
    5.0547   -4.1940    0.0000 C   0  0
    5.7699   -4.6053    0.0000 C   0  0
    6.4844   -4.1903    0.0000 C   0  0
    7.1995   -4.6016    0.0000 C   0  0
    7.2003   -5.4278    0.0000 C   0  0
    6.4858   -5.8428    0.0000 C   0  0
    5.7706   -5.4315    0.0000 C   0  0
    3.6251   -4.1977    0.0000 C   0  0
    3.6244   -3.3715    0.0000 O   0  0
    2.9127   -4.6090    0.0000 N   0  0
    2.1975   -4.1978    0.0000 O   0  0
    3.6275   -5.8431    0.0000 S   0  0
    3.6070   -6.6654    0.0000 C   0  0
    2.9319   -7.1361    0.0000 C   0  0
    3.1674   -7.9260    0.0000 C   0  0
    3.9898   -7.9464    0.0000 C   0  0
    4.2652   -7.1654    0.0000 S   0  0
    4.4624   -8.6252    0.0000 C   0  0
    4.9294   -9.3023    0.0000 C   0  0
    5.3984   -9.9831    0.0000 C   0  0
    5.0471  -10.7276    0.0000 C   0  0
    5.5141  -11.4048    0.0000 C   0  0
    6.3380  -11.3390    0.0000 C   0  0
    6.6929  -10.5924    0.0000 C   0  0
    6.2203   -9.9136    0.0000 C   0  0
    6.8050  -12.0161    0.0000 C   0  0
    7.6289  -11.9503    0.0000 C   0  0
    8.0995  -12.6254    0.0000 C   0  0
    8.9234  -12.5596    0.0000 C   0  0
    2.9083   -5.4292    0.0000 O   0  0
    2.8250   -6.0542    0.0000 O   0  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  1  0
  5 10  2  0
 11 12  2  0
 11 13  1  0
  3 11  1  1
 13 14  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 16 20  1  0
 15 16  1  0
 21 22  3  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 23 28  2  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 26 29  1  0
 22 23  1  0
 19 21  1  0
  2 15  1  0
 15 33  2  0
  1  2  1  0
 15 34  2  0
M  END

><pIC50 value against TTDC00104>
8.88605664769316

><pIC50 value against TTDR01266>
7.52287874528034

$$$$

  SciTegic08171211412D

 25 27  0  0  0  0            999 V2000
    6.7752  -16.5493    0.0000 O   0  0
    7.4416  -16.0636    0.0000 S   0  0
    7.5291  -16.8836    0.0000 O   0  0
    5.8743  -14.6138    0.0000 C   0  0
    6.5405  -14.1277    0.0000 S   0  3
    7.2098  -14.6096    0.0000 C   0  0
    6.9562  -15.3970    0.0000 N   0  0
    6.1324  -15.3958    0.0000 C   0  0  2  0  0  0
    5.6487  -16.0637    0.0000 C   0  0
    5.9852  -16.8165    0.0000 O   0  0
    4.8284  -15.9788    0.0000 N   0  0
    4.3447  -16.6467    0.0000 O   0  0
    8.2613  -15.9773    0.0000 C   0  0
    8.5950  -15.2228    0.0000 C   0  0
    9.4142  -15.1360    0.0000 C   0  0
    9.9002  -15.8033    0.0000 C   0  0
    9.5610  -16.5596    0.0000 C   0  0
    8.7426  -16.6429    0.0000 C   0  0
   10.7186  -15.7195    0.0000 C   0  0
   11.0538  -14.9648    0.0000 C   0  0
   11.8732  -14.8791    0.0000 C   0  0
   12.3583  -15.5471    0.0000 C   0  0
   12.0181  -16.3031    0.0000 C   0  0
   11.1996  -16.3851    0.0000 C   0  0
    6.5379  -13.3031    0.0000 O   0  5
  5  6  1  0
  2 13  1  0
  6  7  1  0
 13 14  2  0
  7  8  1  0
 14 15  1  0
  8  4  1  0
 15 16  2  0
  2  1  2  0
 16 17  1  0
  8  9  1  6
 17 18  2  0
 18 13  1  0
  3  2  2  0
  9 10  2  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
  9 11  1  0
 21 22  2  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
  7  2  1  0
  5 25  1  0
M  CHG  2   5   1  25  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDR01266>
6.39794000867204

$$$$

          11280715212D 1   1.00000     0.00000     0

 23 22  0     1  0            999 V2000
    2.4917   -1.4792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.0375   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -1.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3917   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9417   -1.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4875   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3917   -0.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8500   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0042   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9417   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042   -1.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9292   -0.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  5  1  0     0  0
  1  9  1  1     0  0
 10  2  2  0     0  0
 11  4  2  0     0  0
 12  7  2  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
  6 15  1  6     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18  8  1  0     0  0
 19  8  1  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 17  1  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDR01266>
8.69897000433602

$$$$

          11280715142D 1   1.00000     0.00000     0

 27 28  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15 22  1  0     0  0
 16  1  1  0     0  0
 17 14  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 11  1  0     0  0
 21  5  1  0     0  0
 22 19  1  0     0  0
 23 18  1  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
 27 26  1  0     0  0
 23 15  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDR01266>
7.69897000433602

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  3 12  1  1     0  0
 13  4  2  0     0  0
 14  8  2  0     0  0
 15  8  1  0     0  0
 16 15  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 12  1  0     0  0
 21  9  1  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 20  1  0     0  0
 25 19  1  0     0  0
 26 18  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 28 27  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDR01266>
8

$$$$

          11280714532D 1   1.00000     0.00000     0

 31 33  0     0  0            999 V2000
    3.8417    0.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  5  1  0     0  0
 12 15  1  0     0  0
 13 12  1  0     0  0
 14 10  1  0     0  0
 15 11  2  0     0  0
 16  3  1  0     0  0
 17  9  1  0     0  0
 18 13  1  0     0  0
 19 21  1  0     0  0
 20 16  1  0     0  0
 21 20  1  0     0  0
 22 18  1  0     0  0
 23 18  2  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
 28 25  1  0     0  0
 29 24  2  0     0  0
 30 28  2  0     0  0
 31 27  2  0     0  0
 12 14  2  0     0  0
 31 26  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69897000433602

><pIC50 value against TTDR01266>
6.52287874528034

$$$$

  SciTegic11161115462D

 35 38  0  0  0  0            999 V2000
   -3.4845  -18.8545    0.0000 C   0  0
   -4.2007  -19.2659    0.0000 C   0  0
   -4.2025  -20.0873    0.0000 C   0  0
   -3.4898  -20.5035    0.0000 N   0  0
   -2.7736  -20.0921    0.0000 C   0  0
   -2.7701  -19.2644    0.0000 C   0  0
   -2.7702  -18.4418    0.0000 S   0  0
   -2.3578  -17.7272    0.0000 O   0  0
   -3.1828  -17.7274    0.0000 O   0  0
   -2.0556  -18.8541    0.0000 C   0  0
   -2.0568  -19.6815    0.0000 C   0  0
   -1.3419  -20.0944    0.0000 C   0  0
   -0.6255  -19.6810    0.0000 C   0  0
   -0.6284  -18.8505    0.0000 C   0  0
   -1.3437  -18.4414    0.0000 C   0  0
    0.0896  -20.0924    0.0000 O   0  0
   -4.1991  -18.4421    0.0000 C   0  0
   -4.1993  -17.6171    0.0000 O   0  0
   -4.9135  -18.8548    0.0000 N   0  0
   -5.6281  -18.4425    0.0000 O   0  0
    0.8034  -19.6788    0.0000 C   0  0
    1.5152  -20.0906    0.0000 C   0  0
    2.2285  -19.6777    0.0000 C   0  0
    2.2277  -18.8518    0.0000 C   0  0
    1.5075  -18.4406    0.0000 C   0  0
    0.7972  -18.8559    0.0000 C   0  0
   -3.4927  -21.3285    0.0000 C   0  0
   -2.7799  -21.7394    0.0000 C   0  0
    2.9410  -18.4372    0.0000 O   0  0
    3.6566  -18.8476    0.0000 C   0  0
   -2.7814  -22.5613    0.0000 C   0  0
   -2.0695  -22.9722    0.0000 C   0  0
   -1.3562  -22.5603    0.0000 C   0  0
   -1.3594  -21.7333    0.0000 C   0  0
   -2.0719  -21.3262    0.0000 N   0  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 24 29  1  0
 15 10  1  0
 29 30  1  0
 28 31  2  0
 13 16  1  0
 31 32  1  0
 10  7  1  0
 32 33  2  0
  7  1  1  0
 33 34  1  0
  1  2  1  0
 34 35  2  0
 35 28  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDR01266>
8.72124639904717

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
   -0.2833   -0.3250    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.7833    0.0125    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.6250    1.8125    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.3708   -0.0875    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.7250    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458    0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1750    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0625    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5833    2.4208    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.1708    1.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3333    0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7375    0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9708   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3333   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583    1.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1333   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4167    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5  2  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 20  2  0     0  0
 19 16  2  0     0  0
 20 17  1  0     0  0
 21  4  1  0     0  0
 22 15  1  0     0  0
 23  7  2  0     0  0
 24 18  1  0     0  0
 25  8  2  0     0  0
 26 24  1  0     0  0
 27 23  1  0     0  0
 28 27  2  0     0  0
 18 19  1  0     0  0
 28 25  1  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDR01266>
7.72124639904717

$$$$

          11280714582D 1   1.00000     0.00000     0

 36 36  0     1  0            999 V2000
    5.5875   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -2.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -2.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7292   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -2.9417    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3375   -2.5292    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0167   -2.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0375   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7417   -3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -3.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167    0.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7625   -0.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8750   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -2.5125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1750   -0.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6292   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125   -2.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1542   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0125   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1625   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -6.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  8  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  2  1  0     0  0
  9 21  1  0     0  0
 10 20  1  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
 13  5  2  0     0  0
 14  9  2  0     0  0
 15 10  2  0     0  0
  7 16  1  1     0  0
  6 17  1  6     0  0
 18  4  1  0     0  0
 19  9  1  0     0  0
 20 27  1  0     0  0
 21 16  1  0     0  0
 22  5  1  0     0  0
 23 17  1  0     0  0
 24 23  1  0     0  0
 25 10  1  0     0  0
  8 26  1  1     0  0
 27 33  1  0     0  0
 28 18  1  0     0  0
 29 19  1  0     0  0
 30 24  2  0     0  0
 31 24  1  0     0  0
 32 26  1  0     0  0
 33 32  1  0     0  0
 34 31  2  0     0  0
 35 30  1  0     0  0
 36 34  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.81445784514563

><pIC50 value against TTDR01266>
6.53313237964589

$$$$

  SciTegic01161211242D

 83 84  0  0  0  0            999 V2000
   -4.7792   -1.3250    0.0000 N   0  0
   -4.0667   -0.9083    0.0000 C   0  0  1  0  0  0
   -4.0713   -0.0833    0.0000 C   0  0
   -3.3499   -1.3169    0.0000 C   0  0
   -3.3591    0.3331    0.0000 C   0  0
   -4.7880    0.3252    0.0000 C   0  0
   -5.4959   -0.9165    0.0000 C   0  0
   -4.7746   -2.1500    0.0000 C   0  0
   -2.6377   -0.9004    0.0000 O   0  0
   -3.3453   -2.1418    0.0000 O   0  0
   -1.9210   -1.3089    0.0000 C   0  0  2  0  0  0
   -1.2088   -0.8924    0.0000 C   0  0
   -0.4921   -1.3009    0.0000 O   0  0
   -1.2134   -0.0674    0.0000 O   0  0
   -1.9164   -2.1339    0.0000 C   0  0
   -2.6286   -2.5504    0.0000 C   0  0
   -1.1996   -2.5424    0.0000 C   0  0
    0.2201   -0.8845    0.0000 C   0  0  1  0  0  0
    0.9368   -1.2930    0.0000 C   0  0
    0.2155   -0.0595    0.0000 C   0  0
    0.9277    0.3570    0.0000 C   0  0
   -0.5013    0.3490    0.0000 C   0  0
    0.9414   -2.1180    0.0000 O   0  0
    1.6490   -0.8765    0.0000 N   0  0
    2.3658   -1.2850    0.0000 C   0  0  2  0  0  0
    3.0779   -0.8686    0.0000 C   0  0
    2.3704   -2.1100    0.0000 C   0  0
    3.0792   -2.5208    0.0000 C   0  0
    3.0778   -3.3458    0.0000 C   0  0
    3.7947   -1.2771    0.0000 N   0  0
    3.0733   -0.0436    0.0000 O   0  0
    3.7993   -2.1021    0.0000 C   0  0
    4.5069   -0.8606    0.0000 C   0  0  2  0  0  0
    5.2236   -1.2691    0.0000 C   0  0
    4.5023   -0.0356    0.0000 C   0  0
    5.2144    0.3808    0.0000 C   0  0
    5.2098    1.2058    0.0000 N   0  0
    5.9312   -0.0277    0.0000 O   0  0
    5.2282   -2.0941    0.0000 O   0  0
    5.9358   -0.8527    0.0000 N   0  0
    6.6525   -1.2612    0.0000 C   0  0  2  0  0  0
    7.3647   -0.8447    0.0000 C   0  0  2  0  0  0
    6.6571   -2.0862    0.0000 C   0  0
    7.3739   -2.4947    0.0000 C   0  0
    7.3785   -3.3197    0.0000 C   0  0
    8.0814   -1.2532    0.0000 C   0  0
    7.3601   -0.0197    0.0000 O   0  0
    8.0860   -2.0782    0.0000 C   0  0
    8.7936   -0.8368    0.0000 C   0  0
    9.5104   -1.2453    0.0000 N   0  0
    8.7890   -0.0118    0.0000 O   0  0
   10.2225   -0.8288    0.0000 C   0  0  2  0  0  0
   10.9393   -1.2373    0.0000 C   0  0
   10.2179   -0.0038    0.0000 C   0  0  2  0  0  0
   10.9301    0.4127    0.0000 O   0  0
    9.5012    0.4047    0.0000 C   0  0
   10.9439   -2.0623    0.0000 O   0  0
   11.6515   -0.8208    0.0000 N   0  0
   12.3682   -1.2294    0.0000 C   0  0  2  0  0  0
   13.0804   -0.8129    0.0000 C   0  0
   13.7971   -1.2214    0.0000 N   0  0
   13.0758    0.0121    0.0000 O   0  0
   13.8017   -2.0464    0.0000 C   0  0
   14.5093   -0.8049    0.0000 C   0  0  1  0  0  0
   15.2260   -1.2135    0.0000 C   0  0
   14.5050    0.0214    0.0000 C   0  0
   14.0938    0.7366    0.0000 C   0  0
   14.5102    1.4489    0.0000 C   0  0
   14.0997    2.1636    0.0000 C   0  0
   13.2738    2.1656    0.0000 C   0  0
   12.8602    1.4469    0.0000 C   0  0
   13.2730    0.7351    0.0000 C   0  0
   15.2306   -2.0384    0.0000 O   0  0
   15.9382   -0.7970    0.0000 N   0  0
   16.6916   -1.1310    0.0000 C   0  0  1  0  0  0
   17.2403   -0.5149    0.0000 C   0  0
   16.8238    0.1973    0.0000 C   0  0
   16.0178    0.0212    0.0000 C   0  0
   16.8660   -1.9374    0.0000 C   0  0
   16.2549   -2.4916    0.0000 O   0  0
   17.6516   -2.1896    0.0000 O   0  0
   18.2627   -1.6354    0.0000 C   0  0
   12.3728   -2.0543    0.0000 C   0  0
 41 42  1  0
  9 11  1  0
 41 43  1  6
 20 22  1  0
 43 44  1  0
  3  6  1  0
 44 45  1  0
 44 48  1  0
 19 23  2  0
 42 46  1  0
 11 12  1  0
 42 47  1  1
 19 24  1  0
  1  2  1  0
 46 49  1  0
 24 25  1  0
 49 50  1  0
 12 13  1  0
 49 51  2  0
 25 26  1  0
 52 50  1  1
  1  7  1  0
 52 53  1  0
 25 27  1  6
 52 54  1  0
 12 14  2  0
 54 55  1  1
 27 28  1  0
 54 56  1  0
 28 32  1  0
 53 57  2  0
  2  4  1  0
 53 58  1  0
 28 29  1  0
 58 59  1  0
 11 15  1  6
 59 60  1  0
 26 30  1  0
 60 61  1  0
  1  8  1  0
 60 62  2  0
 26 31  2  0
 61 63  1  0
 15 16  1  0
 61 64  1  0
 64 65  1  0
 30 33  1  0
 64 66  1  6
 15 17  1  0
 66 67  1  0
 33 34  1  0
 67 68  2  0
  4  9  1  0
 68 69  1  0
 33 35  1  1
 69 70  2  0
 13 18  1  0
 70 71  1  0
 35 36  1  0
 71 72  2  0
 72 67  1  0
  3  5  1  0
 65 73  2  0
 36 37  1  0
 65 74  1  0
 74 75  1  0
 18 19  1  0
 36 38  2  0
  4 10  2  0
 34 39  2  0
 75 76  1  0
 76 77  1  0
 77 78  1  0
 78 74  1  0
 18 20  1  6
 75 79  1  1
 34 40  1  0
 79 80  2  0
  2  3  1  1
 79 81  1  0
 40 41  1  0
 81 82  1  0
 20 21  1  0
 59 83  1  6
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDR01266>
5.30102999566398

$$$$

          11280715102D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    6.6042   -2.4292    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0167   -2.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -2.5792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4792   -4.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -3.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6917   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -5.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4542   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2542   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7667   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 12 18  1  0     0  0
 13  5  2  0     0  0
 14 20  1  0     0  0
 15  6  2  0     0  0
 16  7  2  0     0  0
 17  7  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 14  1  0     0  0
 23  5  1  0     0  0
 24  6  1  0     0  0
 25 29  1  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 28  1  0     0  0
 30 25  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 32  1  0     0  0
 21 14  2  0     0  0
 12  4  1  0     0  0
 31 33  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.61618463401957

><pIC50 value against TTDR01266>
7.34872198600186

$$$$

          11280714432D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7167   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -5.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9667   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1500   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -7.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  3  5  1  6     0  0
  6 12  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  7  1  0     0  0
 13  4  1  0     0  0
 14  8  1  0     0  0
 15  4  2  0     0  0
 16  5  2  0     0  0
 17  5  1  0     0  0
 18  9  2  0     0  0
 19  9  1  0     0  0
 20 13  1  0     0  0
 21 23  1  0     0  0
 22 18  1  0     0  0
 23 19  2  0     0  0
 24 17  1  0     0  0
 25 20  1  0     0  0
 26 21  1  0     0  0
 27 25  2  0     0  0
 28 25  1  0     0  0
 29 26  1  0     0  0
 30 28  2  0     0  0
 31 27  1  0     0  0
 32 30  1  0     0  0
 22 21  2  0     0  0
  6 14  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDR01266>
8.48148606012211

$$$$

  SciTegic11161111432D

 36 39  0  0  0  0            999 V2000
   -3.8292   -4.0708    0.0000 O   0  0
   -3.1125   -3.6625    0.0000 S   0  0
   -3.8245   -3.2460    0.0000 O   0  0
   -3.1465   -2.0517    0.0000 C   0  0
   -2.4056   -2.4204    0.0000 C   0  0  1  0  0  0
   -1.7196   -1.9653    0.0000 C   0  0
   -0.0280   -3.2645    0.0000 N   0  0
   -0.8449   -3.1464    0.0000 C   0  0
   -0.9788   -2.3339    0.0000 C   0  0
   -0.2518   -1.9511    0.0000 C   0  0
   -0.0427   -1.1524    0.0000 C   0  0
    0.7503   -0.9297    0.0000 C   0  0
    1.3383   -1.5060    0.0000 C   0  0
    1.1332   -2.3051    0.0000 C   0  0
    0.3403   -2.5279    0.0000 C   0  0
   -2.3991   -3.2439    0.0000 N   0  0
   -3.0694   -4.4882    0.0000 C   0  0
   -3.7102   -5.0083    0.0000 C   0  0
   -3.4192   -5.7753    0.0000 C   0  0
   -2.5930   -5.7380    0.0000 C   0  0
   -2.3777   -4.9400    0.0000 S   0  0
   -2.0764   -6.3764    0.0000 C   0  0
   -1.5585   -7.0207    0.0000 C   0  0
   -1.0384   -7.6614    0.0000 C   0  0
   -1.3394   -8.4289    0.0000 C   0  0
   -0.8215   -9.0730    0.0000 C   0  0
   -0.0060   -8.9476    0.0000 C   0  0
    0.2916   -8.1779    0.0000 C   0  0
   -0.2263   -7.5337    0.0000 C   0  0
    0.5107   -9.5860    0.0000 C   0  0
    1.3262   -9.4605    0.0000 C   0  0
    1.8406  -10.1025    0.0000 C   0  0
    2.6555   -9.9766    0.0000 C   0  0
   -3.1975   -1.2283    0.0000 N   0  0
   -3.8341   -2.5076    0.0000 O   0  0
   -2.5099   -0.7724    0.0000 O   0  0
  5  6  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  7 15  1  0
 10 15  2  0
  6  9  1  0
  2 16  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 17 21  1  0
  2 17  1  0
 22 23  3  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 24 29  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 27 30  1  0
 23 24  1  0
 20 22  1  0
  5 16  1  1
  4  5  1  0
  4 34  1  0
  2  1  2  0
  4 35  2  0
  3  2  2  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
8.22184874961636

><pIC50 value against TTDR01266>
6.55284196865778

$$$$

          11280715192D 1   1.00000     0.00000     0

 27 29  0     1  0            999 V2000
    7.4167   -3.9375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.8792   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1167   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3542   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -1.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1792   -3.2167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.2042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2000   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -3.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -3.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8167   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3333   -1.7417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5917   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -6.0875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4 19  1  0     0  0
  5  9  1  0     0  0
  6  3  2  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9 11  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12 10  1  0     0  0
 13  3  1  0     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18  1  1  0     0  0
 19 13  1  0     0  0
 20  9  2  0     0  0
 21 12  1  0     0  0
 11 22  1  6     0  0
 23 18  1  0     0  0
 24 18  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
 26 27  1  0     0  0
  2  4  2  0     0  0
 12 15  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.7281583934635

><pIC50 value against TTDR01266>
6.74472749489669

$$$$

  SciTegic08041117222D

 33 35  0  0  0  0            999 V2000
   -3.6000  -12.7833    0.0000 S   0  0
   -3.1931  -12.0657    0.0000 O   0  0
   -4.0181  -12.0721    0.0000 O   0  0
   -4.3088  -13.2000    0.0000 C   0  0
   -5.0208  -13.6167    0.0000 C   0  0
   -5.0208  -14.4417    0.0000 C   0  0
   -4.3088  -14.8500    0.0000 O   0  0
   -3.5968  -14.4417    0.0000 C   0  0
   -3.5968  -13.6167    0.0000 C   0  0
   -5.0292  -12.7875    0.0000 C   0  0
   -2.8823  -13.1902    0.0000 C   0  0
   -2.8797  -14.0136    0.0000 C   0  0
   -2.1628  -14.4204    0.0000 C   0  0
   -1.4506  -14.0023    0.0000 C   0  0
   -1.4598  -13.1730    0.0000 C   0  0
   -2.1772  -12.7700    0.0000 C   0  0
   -5.0321  -11.9625    0.0000 O   0  0
   -5.7422  -13.2025    0.0000 N   0  0
   -6.4586  -12.7926    0.0000 O   0  0
   -0.7324  -14.4082    0.0000 O   0  0
   -0.0217  -13.9892    0.0000 C   0  0
    0.6965  -14.3951    0.0000 C   0  0
    1.4071  -13.9761    0.0000 C   0  0
    2.1254  -14.3820    0.0000 C   0  0
    1.3996  -13.1511    0.0000 O   0  0
    2.1298  -15.2052    0.0000 C   0  0
    2.8471  -15.6111    0.0000 C   0  0
    3.5588  -15.1920    0.0000 C   0  0
    3.5485  -14.3628    0.0000 C   0  0
    2.8306  -13.9607    0.0000 C   0  0
    4.2775  -15.5970    0.0000 N   0  0
    4.2862  -16.4220    0.0000 C   0  0
    4.9877  -15.1770    0.0000 C   0  0
 16 11  1  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 23 25  2  0
  2  1  2  0
 24 26  2  0
 12 13  1  0
 26 27  1  0
  5  4  1  0
 27 28  2  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 30 24  1  0
 14 15  1  0
 28 31  1  0
  7  8  1  0
 31 32  1  0
 15 16  2  0
 31 33  1  0
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDR01266>
6.92081875395237

$$$$

          11280715062D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1292   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  3  9  1  1     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12 19  1  0     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 15  1  0     0  0
 18 11  1  0     0  0
 19 23  2  0     0  0
 20 22  1  0     0  0
 21 14  1  0     0  0
 22 16  2  0     0  0
 23 16  1  0     0  0
 24 18  1  0     0  0
 25 18  1  0     0  0
 20 12  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.01772876696043

><pIC50 value against TTDR01266>
8.76955107862173

$$$$

          11280715112D 1   1.00000     0.00000     0

 53 58  0     0  0            999 V2000
    8.1875   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6167   -2.6625    0.0000 P   0  0  3  0  0  0           0  0  0
    7.4750   -2.6667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7542   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -3.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1917   -2.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -2.6625    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1875   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9042   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4125   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5750   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7542   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9042   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750   -1.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8292   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0417   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0167   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4750    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1875    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9042    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10 16  2  0     0  0
 11  1  1  0     0  0
 12 14  1  0     0  0
 13  1  1  0     0  0
 14  5  2  0     0  0
 15  8  1  0     0  0
 16  9  1  0     0  0
 17  5  1  0     0  0
 18 10  1  0     0  0
 19 17  2  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23  9  2  0     0  0
 24 13  2  0     0  0
 25 16  1  0     0  0
 26  3  1  0     0  0
 27  2  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
 30 13  1  0     0  0
 31  8  1  0     0  0
 32 22  1  0     0  0
 33 38  1  0     0  0
 34 31  1  0     0  0
 35 17  1  0     0  0
 36 18  1  0     0  0
 37 19  1  0     0  0
 38 34  1  0     0  0
 39 28  1  0     0  0
 40 32  1  0     0  0
 41 32  2  0     0  0
 42 33  2  0     0  0
 43 33  1  0     0  0
 44 35  2  0     0  0
 45 36  2  0     0  0
 46 44  1  0     0  0
 47 39  2  0     0  0
 48 43  2  0     0  0
 49 42  1  0     0  0
 50 41  1  0     0  0
 51 40  2  0     0  0
 52 50  2  0     0  0
 53 48  1  0     0  0
 19 12  1  0     0  0
 46 37  2  0     0  0
 53 49  2  0     0  0
 52 51  1  0     0  0
 28 18  2  0     0  0
 47 45  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDR01266>
8.30102999566398

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    2.6417   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6417   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1917   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -1.6125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9542   -4.0667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8708   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7167   -2.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7625   -4.0042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.1708   -1.2417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8708   -0.8417    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9 10  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  2  2  0     0  0
 13  4  1  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20 19  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.35654732351381

><pIC50 value against TTDR01266>
7.26760624017703

$$$$

          11280715232D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
    4.9792   -3.4917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -5.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -0.6417    0.0000 N   0  3  0  0  0  0           0  0  0
    3.5750   -3.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8667   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875   -2.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4000   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -1.0500    0.0000 O   0  5  0  0  0  0           0  0  0
    7.1000    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0125   -5.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3667   -2.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.8667   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7917   -3.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4500   -5.9000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.8375   -5.0500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6875   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.8625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 26  2  0     0  0
 15  3  1  0     0  0
 16  9  1  0     0  0
 17  9  2  0     0  0
 18 11  2  0     0  0
 19  4  1  0     0  0
 20  5  1  0     0  0
 21 11  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24  8  1  0     0  0
 25 28  2  0     0  0
 26 29  1  0     0  0
 27 15  1  0     0  0
 28 27  1  0     0  0
 29 27  2  0     0  0
 30 10  1  0     0  0
 31 21  1  0     0  0
  7  8  2  0     0  0
 14 25  1  0     0  0
M  CHG  2   9   1  16  -1
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDR01266>
9.52287874528034

$$$$

          11280714592D 1   1.00000     0.00000     0

 35 36  0     0  0            999 V2000
    5.0417   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5167   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6042   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    5.5625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3417   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0875   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -6.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6042   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -6.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1667   -6.5625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0875   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9500   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -6.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 13  1  0     0  0
  4  1  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  8  2  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 26  1  0     0  0
 14  3  1  0     0  0
 15  2  1  0     0  0
 16  3  2  0     0  0
 17  5  1  0     0  0
 18 23  2  0     0  0
 19  5  2  0     0  0
 20  4  2  0     0  0
 21  9  2  0     0  0
 22  9  1  0     0  0
 23 20  1  0     0  0
 24 17  1  0     0  0
 25 28  1  0     0  0
 26 29  2  0     0  0
 27 15  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 18  1  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 30  1  0     0  0
  7 18  1  0     0  0
 25 13  2  0     0  0
M  CHG  2   3   1  14  -1
M  END

><pIC50 value against TTDC00104>
8.30102999566398

><pIC50 value against TTDR01266>
8.22184874961636

$$$$

  SciTegic11161115462D

 33 37  0  0  0  0            999 V2000
   -3.5804   -7.4253    0.0000 C   0  0
   -4.2966   -7.8367    0.0000 C   0  0
   -4.2983   -8.6581    0.0000 C   0  0
   -3.5856   -9.0743    0.0000 N   0  0
   -2.8694   -8.6629    0.0000 C   0  0
   -2.8660   -7.8353    0.0000 C   0  0
   -2.8660   -7.0126    0.0000 S   0  0
   -2.4537   -6.2981    0.0000 O   0  0
   -3.2787   -6.2983    0.0000 O   0  0
   -2.1514   -7.4250    0.0000 C   0  0
   -2.1526   -8.2523    0.0000 C   0  0
   -1.4378   -8.6652    0.0000 C   0  0
   -0.7213   -8.2519    0.0000 C   0  0
   -0.7242   -7.4213    0.0000 C   0  0
   -1.4396   -7.0122    0.0000 C   0  0
   -0.0062   -8.6632    0.0000 O   0  0
   -4.2949   -7.0130    0.0000 C   0  0
   -4.2951   -6.1880    0.0000 O   0  0
   -5.0093   -7.4256    0.0000 N   0  0
   -5.7239   -7.0133    0.0000 O   0  0
    0.7076   -8.2496    0.0000 C   0  0
    1.4194   -8.6614    0.0000 C   0  0
    1.4117   -7.0114    0.0000 C   0  0
    0.7013   -7.4267    0.0000 C   0  0
   -3.5885   -9.8993    0.0000 C   0  0
   -3.9985  -10.6113    0.0000 C   0  0
   -3.1735  -10.6142    0.0000 C   0  0
    2.1289   -7.4207    0.0000 C   0  0
    2.1356   -8.2446    0.0000 C   0  0
    2.8484   -8.6485    0.0000 O   0  0
    3.5592   -8.2331    0.0000 C   0  0
    3.5526   -7.4092    0.0000 C   0  0
    2.8351   -7.0007    0.0000 O   0  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 29  1  0
 11 12  1  0
 28 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 12 13  2  0
  4 25  1  0
 26 25  1  0
 27 26  1  0
 25 27  1  0
  8  7  2  0
 13 14  1  0
 28 29  2  0
  7  9  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

          11280715122D 1   1.00000     0.00000     0

 44 47  0     0  0            999 V2000
    4.9792   -2.6667    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4125   -2.6542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2542   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2667   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4125   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4042   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  5  1  0     0  0
  4  9  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7 10  1  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 13  2  0     0  0
 21  6  1  0     0  0
 22  1  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 21  1  0     0  0
 26  9  1  0     0  0
 27 25  1  0     0  0
 28 31  1  0     0  0
 29  5  1  0     0  0
 30 14  1  0     0  0
 31 24  1  0     0  0
 32 16  1  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 36 28  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 34  1  0     0  0
 40 35  1  0     0  0
 41 36  2  0     0  0
 42 33  2  0     0  0
 43 39  2  0     0  0
 44 41  1  0     0  0
 44 40  2  0     0  0
 16  7  1  0     0  0
 43 42  1  0     0  0
 38 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.60205999132796

><pIC50 value against TTDR01266>
7.72124639904717

$$$$

          11280714592D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    3.9000   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5667   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3792   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9917   -7.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5417   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2125   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3292   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3750   -7.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9917   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3792   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -8.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8042   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5917   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -7.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9000   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8417   -8.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -8.1292    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  8  1  0     0  0
 13  7  1  0     0  0
 14 27  2  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23 12  2  0     0  0
 24  9  1  0     0  0
 25  9  2  0     0  0
 26 31  2  0     0  0
 27 32  1  0     0  0
 28 19  1  0     0  0
 29 33  2  0     0  0
 30 12  1  0     0  0
 31 28  1  0     0  0
 32 28  2  0     0  0
 33 25  1  0     0  0
 34 24  2  0     0  0
 35 29  1  0     0  0
 36  7  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 21 38  1  0     0  0
 26 14  1  0     0  0
 34 29  1  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDR01266>
7.52287874528034

$$$$

          11290715552D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.4012   -1.5940    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1122   -1.1755    0.0000 C   0  0  1  0  0  0           0  0  0
   14.1053   -0.3506    0.0000 C   0  0  3  0  0  0           0  0  0
   14.8163    0.0679    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3874    0.0559    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8301   -1.5820    0.0000 P   0  0  3  0  0  0           0  0  0
   15.4125   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3291   -0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3341   -2.2413    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6833   -1.1875    0.0000 S   0  0  3  0  0  0           0  0  0
   11.9667   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2743   -1.9040    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0940   -0.4720    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9683    0.0572    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2525    0.4696    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5360    0.0551    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5397   -0.7761    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2561   -1.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8204    0.4657    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1070    0.0513    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3915    0.4619    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3918    1.2874    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6771    1.6979    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9628    1.2835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9676    0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6829    0.0474    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2467    1.6931    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2434    2.5181    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 10 13  2  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  2  0     0  0
 24 27  1  0     0  0
 11 14  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.10237290870956

><pIC50 value against TTDR01266>
6.95860731484177

$$$$

          11280715232D 1   1.00000     0.00000     0

 23 23  0     0  0            999 V2000
    5.1167   -2.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2375   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -4.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5750   -5.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -2.8125    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.4417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7125   -3.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3000   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -4.4875    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  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 10  2  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20  9  1  0     0  0
 21 16  1  0     0  0
 22 20  1  0     0  0
 23 20  1  0     0  0
  7  8  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDR01266>
7.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.2667   -4.8042    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7042   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.1125    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -7.5250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6125   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -8.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  5  2  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 20  1  0     0  0
 19 14  2  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 15  1  0     0  0
 24 25  1  0     0  0
 25 12  2  0     0  0
 26 24  2  0     0  0
 18 21  2  0     0  0
 19 26  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDR01266>
8

$$$$

          11280715482D 1   1.00000     0.00000     0

 41 44  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125    0.3708    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 13  1  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  1  1  0     0  0
 13 29  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  7  1  0     0  0
 17  7  2  0     0  0
 18  9  2  0     0  0
 19  8  1  0     0  0
 20 28  2  0     0  0
 21 20  1  0     0  0
 22 11  2  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 19  2  0     0  0
 10 26  1  1     0  0
 27 23  2  0     0  0
 28 24  1  0     0  0
 29 35  2  0     0  0
 30 21  1  0     0  0
 31 21  2  0     0  0
 32  3  1  0     0  0
 33 11  1  0     0  0
 34 17  1  0     0  0
 35 31  1  0     0  0
 36 30  2  0     0  0
 37 16  1  0     0  0
 38 26  1  0     0  0
 39 26  1  0     0  0
 40 37  1  0     0  0
 41 37  1  0     0  0
 20 27  1  0     0  0
 36 29  1  0     0  0
  8  4  2  0     0  0
 17 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52143350440616

><pIC50 value against TTDR01266>
6.95860731484177

$$$$

  SciTegic01161211243D

 26 27  0  0  0  0            999 V2000
   13.3496  -21.7064    0.0000 C   0  0
   13.3482  -22.5340    0.0000 C   0  0
   14.0612  -22.9468    0.0000 C   0  0
   14.7805  -22.5335    0.0000 C   0  0
   14.7773  -21.7024    0.0000 C   0  0
   14.0593  -21.2935    0.0000 C   0  0
   14.0553  -20.4686    0.0000 S   0  0
   14.0477  -19.6394    0.0000 N   0  0
   14.8803  -20.4628    0.0000 O   0  0
   13.2304  -20.4786    0.0000 O   0  0
   14.7584  -19.2203    0.0000 C   0  0
   15.4766  -19.6263    0.0000 C   0  0
   16.1873  -19.2072    0.0000 N   0  0
   15.4842  -20.4512    0.0000 O   0  0
   16.9055  -19.6131    0.0000 O   0  0
   13.3295  -19.2334    0.0000 O   0  0
   13.3219  -18.4085    0.0000 C   0  0
   12.6038  -18.0025    0.0000 C   0  0
   14.0326  -17.9894    0.0000 C   0  0
   14.0598  -23.7718    0.0000 O   0  0
   13.3447  -24.1832    0.0000 C   0  0
   12.6340  -23.7652    0.0000 C   0  0
   11.9193  -24.1758    0.0000 C   0  0
   11.9176  -25.0017    0.0000 C   0  0
   12.6363  -25.4152    0.0000 C   0  0
   13.3481  -25.0022    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 12 14  2  0
  6  7  1  0
 13 15  1  0
  3  4  2  0
  8 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  7  9  2  0
 17 19  1  0
  4  5  1  0
  3 20  1  0
  7 10  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
  8 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDC00104>
7.58502665202918

><pIC50 value against TTDR01266>
7.18045606445813

$$$$

          11280714442D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.2375   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6542   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -3.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2375   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  3  8  1  6     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  2  2  0     0  0
 12  7  2  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  9  2  0     0  0
 17  5  1  0     0  0
 18 20  2  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 14  1  0     0  0
 22 18  1  0     0  0
 23 22  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.05551732784983

><pIC50 value against TTDR01266>
7.32513885926219

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    1.2141  -29.0360    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9286  -29.4485    0.0000 C   0  0  1  0  0  0           0  0  0
    1.2141  -28.2110    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9286  -30.2735    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6430  -30.6861    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2141  -30.6861    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6430  -29.0360    0.0000 N   0  0  3  0  0  0           0  0  0
    0.4996  -29.4485    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2149  -29.0360    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6430  -28.2110    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3575  -29.4485    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0655  -29.8565    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0635  -30.6746    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7706  -31.0825    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4788  -30.6733    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4755  -29.8520    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7678  -29.4479    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9453  -30.1632    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7766  -28.7379    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3575  -27.7985    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0704  -28.2160    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7844  -27.8041    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7849  -26.9782    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0654  -26.5658    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3543  -26.9801    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1942  -31.0843    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1960  -31.9093    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4988  -26.5647    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDR01266>
7.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    3.9042   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.5792   -7.2417    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3917   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0125   -7.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4792   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.5500   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1375   -7.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2167   -6.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3667   -7.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.3917   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4792   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -7.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3417   -6.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2375   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -7.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -7.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -8.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292   -8.0917    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  6  1  0     0  0
  5 14  1  0     0  0
  6 17  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  7  1  0     0  0
 14 28  1  0     0  0
 15  2  2  0     0  0
 16  2  2  0     0  0
 17 21  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 13  2  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  9  1  0     0  0
 25 10  2  0     0  0
 26 10  1  0     0  0
 27 30  1  0     0  0
 28 31  2  0     0  0
 29 19  1  0     0  0
 30 29  2  0     0  0
 31 29  1  0     0  0
 32 25  1  0     0  0
 33 26  2  0     0  0
 34 33  1  0     0  0
 35 24  1  0     0  0
 36  7  2  0     0  0
 37 36  1  0     0  0
 38 37  2  0     0  0
 39 34  1  0     0  0
 21 38  1  0     0  0
 27 14  2  0     0  0
 32 34  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
8.60205999132796

><pIC50 value against TTDR01266>
8.67778070526608

$$$$

          11280715232D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
    4.9167   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -2.8167    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5042   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6667   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6667   -3.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8875   -1.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9667   -4.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3292   -1.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4125   -4.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.5917   -2.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6875   -3.8167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14  5  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
  6  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDR01266>
6.30102999566398

$$$$

  CDK    5/12/10,14:52

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.0569   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0557   -1.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -2.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4841   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7688   -0.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    0.4003    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    0.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458    1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9625    0.1917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1931    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9058    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038    1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1831    2.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4733    1.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -0.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -1.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -0.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    2.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0439    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3195    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103    2.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
 12 13  2  0  0  0  0 
 16 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.13667713987954

><pIC50 value against TTDR01266>
6.4089353929735

$$$$

          11280715092D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    6.0667   -2.4542    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -2.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9667   -2.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -4.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9417   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -3.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -3.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4667   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -5.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9167   -2.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7292   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042   -4.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 19  1  0     0  0
 12 20  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27  2  1  0     0  0
 28 30  1  0     0  0
 29 23  1  0     0  0
 30 24  2  0     0  0
 31 28  1  0     0  0
 32 34  1  0     0  0
 33 25  1  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 36 32  1  0     0  0
 22 14  1  0     0  0
  4 11  1  0     0  0
 29 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDR01266>
8.44369749923271

$$$$

          11280715202D 1   1.00000     0.00000     0

 45 47  0     1  0            999 V2000
    0.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250   -8.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3542   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.8792   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5667   -8.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4167   -8.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4292   -7.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5458   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 16  1  0     0  0
  6  9  1  0     0  0
  7  4  1  0     0  0
  8 11  1  0     0  0
  9 15  1  0     0  0
 10  7  1  0     0  0
 11  2  1  0     0  0
 12 38  1  0     0  0
 13  8  1  0     0  0
 14 27  1  0     0  0
 15 29  1  0     0  0
 16 40  1  0     0  0
 17  1  2  0     0  0
  4 18  1  6     0  0
 19  5  2  0     0  0
 20  8  2  0     0  0
 21 10  2  0     0  0
 22 14  2  0     0  0
 23 10  1  0     0  0
 24  3  1  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
 27 13  1  0     0  0
 28 32  1  0     0  0
 29 33  2  0     0  0
 30 18  1  0     0  0
 31 14  1  0     0  0
 32 30  2  0     0  0
 33 30  1  0     0  0
 34 23  1  0     0  0
 35  6  2  0     0  0
 36  9  2  0     0  0
  7 37  1  1     0  0
 38 44  1  0     0  0
 11 39  1  1     0  0
 40 41  1  0     0  0
 41 37  1  0     0  0
 42 36  1  0     0  0
 43 42  2  0     0  0
 44 45  1  0     0  0
 45 39  1  0     0  0
 15 28  2  0     0  0
 12  5  1  0     0  0
 43 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.72885568205092

><pIC50 value against TTDR01266>
6.36855623098683

$$$$

          11280715092D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    6.0542   -2.0750    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9292   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -2.2250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -4.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4542   -4.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3042   -1.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -2.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4042   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4542   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1542   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4792   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7167   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -2.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2167   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6917   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7417   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -0.2375    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 14  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13 20  1  0     0  0
 14 21  1  0     0  0
 15 22  1  0     0  0
 16 15  1  0     0  0
 17  7  2  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20 11  1  0     0  0
 21 11  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 35  1  0     0  0
 25 16  2  0     0  0
 26 16  1  0     0  0
 27  7  1  0     0  0
 28 29  1  0     0  0
 29 26  2  0     0  0
 30 25  1  0     0  0
 31  6  1  0     0  0
 32  6  1  0     0  0
 33 28  1  0     0  0
 34 31  1  0     0  0
 35 32  1  0     0  0
 36 33  1  0     0  0
 23 15  2  0     0  0
 13  5  1  0     0  0
 30 28  2  0     0  0
 24 34  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDR01266>
8.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    7.2667   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7042   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7042   -7.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1292   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7417   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3 11  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  2  2  0     0  0
 11 17  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17 20  1  0     0  0
 18 25  2  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 16  2  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 22  2  0     0  0
 17 19  2  0     0  0
 26 18  1  0     0  0
M  CHG  2   1   1   8  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

          11280715062D 1   1.00000     0.00000     0

 22 21  0     1  0            999 V2000
    3.6542   -1.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -1.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0875   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -1.0042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8000   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8000   -1.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2292   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0875   -0.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0875   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0875   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9417    0.2333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6167   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2250   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  3  7  1  1     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  4  2  0     0  0
  5 11  1  1     0  0
 12  6  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  1  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  7  1  0     0  0
 20 13  1  0     0  0
 21 16  1  0     0  0
 22 16  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.30980391997149

><pIC50 value against TTDR01266>
8.30980391997149

$$$$

  SciTegic03161210572D

 29 32  0  0  0  0            999 V2000
   15.4444  -25.2958    0.0000 C   0  0
   15.4432  -26.1232    0.0000 C   0  0
   16.1581  -26.5360    0.0000 C   0  0
   16.1563  -24.8830    0.0000 C   0  0
   16.8716  -25.2922    0.0000 C   0  0
   16.8719  -26.1186    0.0000 C   0  0
   17.6580  -26.3738    0.0000 O   0  0
   17.6576  -25.0366    0.0000 C   0  0
   18.1418  -25.7031    0.0000 C   0  0
   18.9591  -25.6162    0.0000 C   0  0
   19.2932  -24.8635    0.0000 C   0  0
   18.8040  -24.1968    0.0000 C   0  0
   17.9884  -24.2870    0.0000 C   0  0
   14.7284  -26.5351    0.0000 S   0  0
   14.0143  -26.1220    0.0000 N   0  0
   14.3083  -27.2458    0.0000 O   0  0
   15.1333  -27.2458    0.0000 O   0  0
   13.2995  -26.5340    0.0000 C   0  0  2  0  0  0
   12.5854  -26.1209    0.0000 C   0  0
   13.2989  -27.3590    0.0000 C   0  0
   12.5841  -27.7709    0.0000 C   0  0
   14.0130  -27.7720    0.0000 C   0  0
   12.5860  -25.2959    0.0000 O   0  0
   11.8706  -26.5328    0.0000 O   0  0
   19.1322  -23.4378    0.0000 C   0  0
   19.9383  -23.2621    0.0000 S   0  0
   20.0203  -22.4412    0.0000 C   0  0
   19.2648  -22.1095    0.0000 C   0  0
   18.7161  -22.7255    0.0000 N   0  0
  3  6  2  0
  2 14  1  0
  6  7  1  0
 14 15  1  0
  7  9  1  0
 14 16  2  0
  8  5  1  0
 14 17  2  0
  1  2  2  0
 15 18  1  0
  5  4  2  0
 18 19  1  0
  8  9  2  0
 18 20  1  1
  4  1  1  0
 20 21  1  0
  9 10  1  0
 20 22  1  0
  5  6  1  0
 19 23  2  0
 10 11  2  0
 19 24  1  0
 25 26  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 13  8  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 25  2  0
 12 25  1  0
M  END

><pIC50 value against TTDC00104>
6.30016227413275

><pIC50 value against TTDR01266>
6.81247927916354

$$$$

  SciTegic01161211243D

 25 26  0  0  0  0            999 V2000
    4.5535   -1.1363    0.0000 C   0  0
    4.5496   -0.3113    0.0000 S   0  0
    4.5420    0.5179    0.0000 N   0  0
    5.3746   -0.3056    0.0000 O   0  0
    3.7246   -0.3213    0.0000 O   0  0
    5.2526    0.9370    0.0000 C   0  0
    5.9709    0.5310    0.0000 C   0  0
    6.6815    0.9500    0.0000 N   0  0
    5.9784   -0.2939    0.0000 O   0  0
    7.3996    0.5442    0.0000 O   0  0
    3.8237    0.9239    0.0000 O   0  0
    3.8162    1.7487    0.0000 C   0  0
    3.0980    2.1547    0.0000 C   0  0
    4.5268    2.1678    0.0000 C   0  0
    3.8927   -1.6263    0.0000 C   0  0
    4.1513   -2.4098    0.0000 C   0  0
    4.9763   -2.4059    0.0000 C   0  0
    5.2274   -1.6202    0.0000 S   0  0
    5.4643   -3.0710    0.0000 C   0  0
    5.1285   -3.8255    0.0000 C   0  0
    5.6159   -4.4902    0.0000 C   0  0
    6.4368   -4.4004    0.0000 C   0  0
    6.7681   -3.6401    0.0000 C   0  0
    6.2788   -2.9786    0.0000 C   0  0
    6.9259   -5.0648    0.0000 F   0  0
 12 13  1  0
  6  7  1  0
 12 14  1  0
  1 15  2  0
  2  4  2  0
  7  8  1  0
  7  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18  1  1  0
  2  5  2  0
 17 19  1  0
  8 10  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  3 11  1  0
 21 22  2  0
  3  6  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
 22 25  1  0
M  END

><pIC50 value against TTDC00104>
6.50863830616573

><pIC50 value against TTDR01266>
6.35654732351381

$$$$

  SciTegic08041117222D

 34 36  0  0  0  0            999 V2000
   -2.8750   -8.2542    0.0000 S   0  0
   -2.4681   -7.5365    0.0000 O   0  0
   -3.2931   -7.5429    0.0000 O   0  0
   -3.5838   -8.6708    0.0000 C   0  0
   -4.2958   -9.0875    0.0000 C   0  0
   -4.2958   -9.9125    0.0000 C   0  0
   -3.5838  -10.3208    0.0000 O   0  0
   -2.8718   -9.9125    0.0000 C   0  0
   -2.8718   -9.0875    0.0000 C   0  0
   -4.3042   -8.2583    0.0000 C   0  0
   -2.1573   -8.6611    0.0000 C   0  0
   -2.1547   -9.4844    0.0000 C   0  0
   -1.4378   -9.8912    0.0000 C   0  0
   -0.7256   -9.4731    0.0000 C   0  0
   -0.7348   -8.6439    0.0000 C   0  0
   -1.4522   -8.2408    0.0000 C   0  0
   -4.3071   -7.4333    0.0000 O   0  0
   -5.0172   -8.6734    0.0000 N   0  0
   -5.7331   -8.2634    0.0000 O   0  0
   -0.0074   -9.8790    0.0000 O   0  0
    0.7033   -9.4600    0.0000 C   0  0
    1.4215   -9.8660    0.0000 C   0  0
    2.1321   -9.4469    0.0000 C   0  0
    2.8504   -9.8529    0.0000 N   0  0
    3.5610   -9.4338    0.0000 C   0  0
    4.2792   -9.8398    0.0000 C   0  0
    3.5535   -8.6089    0.0000 O   0  0
    4.2839  -10.6636    0.0000 C   0  0
    5.0013  -11.0694    0.0000 C   0  0
    5.7130  -10.6503    0.0000 C   0  0
    5.7027   -9.8211    0.0000 C   0  0
    4.9848   -9.4190    0.0000 C   0  0
    6.4317  -11.0553    0.0000 C   0  0
    3.5725  -11.0812    0.0000 C   0  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  2  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  7  8  1  0
 31 32  2  0
 32 26  1  0
 15 16  2  0
 30 33  1  0
 16 11  1  0
 28 34  1  0
M  END

><pIC50 value against TTDC00104>
6.0268721464003

><pIC50 value against TTDR01266>
6.15490195998574

$$$$

          11280715092D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    4.0000    0.2750    0.0000 S   0  0  3  0  0  0           0  0  0
    3.4167    0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9000    0.1250    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8792   -1.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8750   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500    0.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1500   -0.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8917   -0.4750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4000   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125    1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750    1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5750    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    1.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -2.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8500    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1625    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1750    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875    2.2708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.55284196865778

><pIC50 value against TTDR01266>
8.17392519729917

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -6.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5750   -8.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0917   -6.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -7.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3042   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9917   -9.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -9.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  8  1  0     0  0
 10  4  1  0     0  0
 11  2  1  0     0  0
 12  9  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15 12  1  0     0  0
 16  4  2  0     0  0
  3 17  1  1     0  0
 18 11  2  0     0  0
 19 11  1  0     0  0
 20  5  1  0     0  0
 21  8  1  0     0  0
 22 28  1  0     0  0
 23 19  1  0     0  0
 24  6  1  0     0  0
 25 29  1  0     0  0
 26 10  1  0     0  0
 27 10  1  0     0  0
 28 20  2  0     0  0
 29 21  2  0     0  0
 30 17  1  0     0  0
 31 15  1  0     0  0
 32 15  1  0     0  0
 33 30  1  0     0  0
 34 30  1  0     0  0
 35 26  1  0     0  0
 36 27  1  0     0  0
 37 36  1  0     0  0
  9 22  2  0     0  0
 25 12  2  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDR01266>
8

$$$$

          11280715242D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.1042   -3.1500    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.7500    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7000   -3.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9875   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8292   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -1.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9542   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -4.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.1042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 16  1  0     0  0
 15  8  1  0     0  0
 16 13  2  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20  9  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 19  1  0     0  0
 24 20  1  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 27 22  1  0     0  0
 28 27  2  0     0  0
 17 14  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

          11280714592D 1   1.00000     0.00000     0

 44 44  0     0  0            999 V2000
    6.0375   -5.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5250   -5.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.0375   -6.5750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5625   -6.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5625   -7.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0792   -7.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0792   -8.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6125   -8.6875    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0042   -5.3667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6125   -9.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0917   -3.5542    0.0000 N   0  3  0  0  0  0           0  0  0
    4.4792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2167   -6.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -5.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6125   -6.3917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6125   -3.8542    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0042   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5167   -6.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4667   -6.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0792   -6.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.1417   -7.3000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6125   -7.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.6542   -8.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.0375   -7.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9917   -7.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5667   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5125   -7.9542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2167   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1792   -9.1042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.4292   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -4.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6042   -9.8917    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1375   -9.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.0917   -9.5917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.5667   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0375   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11 16  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 40  1  0     0  0
 17  1  1  0     0  0
 18  1  1  0     0  0
 19 11  1  0     0  0
 20  9  1  0     0  0
 21 11  2  0     0  0
 22  3  1  0     0  0
 23  3  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  6  1  0     0  0
 27  6  1  0     0  0
 28  5  1  0     0  0
 29  5  1  0     0  0
 30  7  1  0     0  0
 31  7  1  0     0  0
 32  8  1  0     0  0
 33  8  1  0     0  0
 34 13  2  0     0  0
 35 13  1  0     0  0
 36 10  1  0     0  0
 37 10  1  0     0  0
 38 10  1  0     0  0
 39 42  1  0     0  0
 40 43  2  0     0  0
 41 20  1  0     0  0
 42 41  2  0     0  0
 43 41  1  0     0  0
 44 35  1  0     0  0
 39 16  2  0     0  0
M  CHG  2  11   1  19  -1
M  END

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDR01266>
8.88605664769316

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    3.3542   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -5.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    3.9500   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0667   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7500   -2.8542    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6292   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
  5  7  1  0     0  0
  6  1  2  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 10 17  1  1     0  0
 18 13  2  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22  8  1  0     0  0
 23 17  1  0     0  0
 24 12  1  0     0  0
 25 20  1  0     0  0
 26 20  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
  4 12  1  0     0  0
 24 30  2  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.58502665202918

><pIC50 value against TTDR01266>
8.79588001734407

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.5841   -4.9230    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2985   -5.3355    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5841   -4.0979    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2985   -6.1606    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0131   -6.5731    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5841   -6.5731    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0131   -4.9230    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8694   -5.3355    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1549   -4.9230    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0131   -4.0979    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7276   -5.3355    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4356   -5.7434    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4336   -6.5617    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1408   -6.9695    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8491   -6.5604    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8458   -5.7389    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1379   -5.3347    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3154   -6.0503    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1468   -4.6248    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7276   -3.6854    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4406   -4.1027    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1546   -3.6910    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1551   -2.8650    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4355   -2.4526    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7244   -2.8668    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5645   -6.9712    0.0000 N   0  0  3  0  0  0           0  0  0
    8.5663   -7.7964    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2781   -6.5572    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.47495519296316

><pIC50 value against TTDR01266>
6.97881070093006

$$$$

          11280715062D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
   -1.2333   -0.2375    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4583   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7333    0.1000    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.0958   -1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2833   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5750    1.9000    0.0000 N   0  3  0  0  0  0           0  0  0
   -2.3208    0.0000    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6750    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6958    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1250    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0750    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7375   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875    0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333    2.5000    0.0000 O   0  5  0  0  0  0           0  0  0
   -2.1208    1.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2833    0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -1.2625    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.2000   -0.4125    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6875    1.0583    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8833   -1.4250    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.9000   -2.2375    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.0750   -2.4792    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5250   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2083    1.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6333    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0833    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  2  2  0     0  0
  6  4  2  0     0  0
  7  5  1  0     0  0
  8  7  2  0     0  0
  9 14  1  0     0  0
 10  3  1  0     0  0
 11  3  1  0     0  0
 12 10  1  0     0  0
 13 11  1  0     0  0
 14 13  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 12  2  0     0  0
 20  4  1  0     0  0
 21  5  1  0     0  0
 22 12  1  0     0  0
 23  7  1  0     0  0
 24  6  1  0     0  0
 25  8  1  0     0  0
 26 10  1  0     0  0
 27 22  1  0     0  0
 28 13  2  0     0  0
 29 14  2  0     0  0
 30 28  1  0     0  0
 31 30  2  0     0  0
  8  6  1  0     0  0
 29 31  1  0     0  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDR01266>
8.95860731484177

$$$$

  SciTegic01161211252D

 29 31  0  0  0  0            999 V2000
    4.3340   -4.5242    0.0000 C   0  0
    3.6124   -4.9300    0.0000 C   0  0
    3.6097   -5.7532    0.0000 C   0  0
    4.3165   -6.1716    0.0000 N   0  0
    5.0328   -5.7659    0.0000 C   0  0
    5.0382   -4.9353    0.0000 C   0  0
    5.7604   -4.5241    0.0000 C   0  0
    5.7588   -5.3540    0.0000 C   0  0
    6.4735   -5.7685    0.0000 C   0  0
    7.1905   -5.3532    0.0000 C   0  0
    7.1903   -4.5229    0.0000 C   0  0
    6.4708   -4.1095    0.0000 C   0  0
    7.9021   -5.7712    0.0000 S   0  0
    5.0462   -4.1101    0.0000 S   0  0
    3.6201   -4.1107    0.0000 C   0  0
    3.6198   -3.2844    0.0000 O   0  0
    4.4615   -3.5264    0.0000 O   0  0
    5.6287   -3.5264    0.0000 O   0  0
    4.3165   -6.9978    0.0000 C   0  0
    8.6176   -5.3611    0.0000 C   0  0
    9.3254   -5.7793    0.0000 C   0  0
   10.0359   -5.3742    0.0000 C   0  0
   10.0435   -4.5529    0.0000 C   0  0
    9.3274   -4.1391    0.0000 C   0  0
    8.6213   -4.5478    0.0000 C   0  0
    5.0303   -7.4067    0.0000 C   0  0
    5.7437   -7.8219    0.0000 C   0  0
    2.9066   -4.5249    0.0000 N   0  0
    2.1928   -4.1113    0.0000 O   0  0
  1  2  1  0
  1 15  1  0
  7  8  2  0
  1  6  1  0
 15 16  2  0
  8  9  1  0
  2  3  1  0
 14 17  2  0
  9 10  2  0
 14 18  2  0
  3  4  1  0
  4 19  1  0
 10 11  1  0
 13 20  1  0
  4  5  1  0
 20 21  2  0
 11 12  2  0
 21 22  1  0
 12  7  1  0
 22 23  2  0
  5  6  1  0
 23 24  1  0
 10 13  1  0
 24 25  2  0
 25 20  1  0
 19 26  1  0
  7 14  1  0
 26 27  3  0
 14  1  1  0
 15 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00104>
9.48148606012211

><pIC50 value against TTDR01266>
8.74472749489669

$$$$

  SciTegic01161211243D

 33 34  0  0  0  0            999 V2000
    2.5988   -1.5004    0.0000 S   0  0
    3.8990   -0.7508    0.0000 C   0  0
    5.1988   -1.5012    0.0000 C   0  0
    5.2014   -3.0021    0.0000 C   0  0
   -2.6003    1.4977    0.0000 C   0  0
    1.2990   -0.7500    0.0000 C   0  0
    3.6377   -2.1009    0.0000 O   0  0
    2.5984   -2.7004    0.0000 O   0  0
   -1.2990    0.7500    0.0000 C   0  0
    4.1630   -3.6035    0.0000 O   0  0
   -2.6024    2.6977    0.0000 O   0  0
   -6.4920   -0.7636    0.0000 N   0  0
   -3.8990    0.7455    0.0000 C   0  0
    6.5020   -3.7510    0.0000 N   0  0
    1.2990    0.7500    0.0000 C   0  0
    0.0000   -1.5000    0.0000 C   0  0
    0.0000    1.5000    0.0000 C   0  0
   -1.2990   -0.7500    0.0000 C   0  0
   15.4969   -1.1267    0.0000 Cl  0  0
    6.4990   -0.7516    0.0000 C   0  0
    6.5041   -4.9510    0.0000 O   0  0
   10.3987   -1.5029    0.0000 C   0  0
    7.7988   -1.5020    0.0000 C   0  0
   -6.4972    0.7364    0.0000 C   0  0
   -5.1903   -1.5091    0.0000 C   0  0
   -5.2007    1.4909    0.0000 C   0  0
   -3.8939   -0.7546    0.0000 C   0  0
    9.0990   -0.7525    0.0000 C   0  0
   11.6994   -0.7556    0.0000 C   0  0
   10.3958   -3.0029    0.0000 C   0  0
   11.6933   -3.7556    0.0000 C   0  0
   12.9969   -1.5082    0.0000 C   0  0
   12.9938   -3.0082    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  6  1  0
  1  7  2  0
  1  8  2  0
  5  9  1  0
  4 10  2  0
  5 11  2  0
  5 13  1  0
  4 14  1  0
  6 15  1  0
  6 16  2  0
  9 17  1  0
 15 17  2  0
  9 18  2  0
 16 18  1  0
  3 20  1  0
 14 21  1  0
 20 23  1  0
 12 24  1  0
 12 25  2  0
 13 26  1  0
 24 26  2  0
 13 27  2  0
 25 27  1  0
 22 28  1  0
 23 28  1  0
 22 29  2  0
 22 30  1  0
 30 31  2  0
 29 32  1  0
 31 33  1  0
 32 33  2  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDR01266>
8.52287874528034

$$$$

          11280714522D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    5.7917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3667   -0.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.7917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -0.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.2667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500   -1.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9375    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000    0.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7875   -0.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8417   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6500    0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2167   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7875   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 11  1  0     0  0
 23 18  1  0     0  0
 24 23  1  0     0  0
 25 28  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 29  1  0     0  0
 29 24  1  0     0  0
 30 20  2  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
  3 11  1  0     0  0
 32 22  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.32605800136591

><pIC50 value against TTDR01266>
6.78781239559604

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    5.2625   -5.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -5.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2917   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1750   -4.0167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 28  1  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 29  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  8  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24  9  2  0     0  0
 25 10  1  0     0  0
 26 10  2  0     0  0
 27 34  1  0     0  0
 28 35  2  0     0  0
 29 33  2  0     0  0
 30 18  1  0     0  0
 31 36  2  0     0  0
 32 23  2  0     0  0
 33 24  1  0     0  0
 34 30  2  0     0  0
 35 30  1  0     0  0
 36 26  1  0     0  0
 37 25  2  0     0  0
 38 31  1  0     0  0
 39 22  1  0     0  0
 29 32  1  0     0  0
 27 13  2  0     0  0
 37 31  1  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
9.09691001300806

><pIC50 value against TTDR01266>
8.95860731484177

$$$$

          11280715122D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.8500   -3.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8500   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167   -3.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1292   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1792   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -1.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -1.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8417   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9875   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542   -4.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -5.5750    0.0000 F   0  0  0  0  0  0           0  0  0
    8.4167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 14  1  0     0  0
 23  7  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 18  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 34  2  0     0  0
 26 29  2  0     0  0
 35 36  1  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDR01266>
7

$$$$

          11280715052D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5417   -6.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -5.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9667   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -7.9500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  8  1  2  0     0  0
  9 18  2  0     0  0
  3 10  1  1     0  0
 11  4  2  0     0  0
  5 12  1  1     0  0
 13  6  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  9  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 10  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22 15  1  0     0  0
 23 12  1  0     0  0
 24 16  2  0     0  0
 25 16  1  0     0  0
 26 14  1  0     0  0
 27 23  1  0     0  0
 28 23  1  0     0  0
 29 25  2  0     0  0
 30 24  1  0     0  0
 31 29  1  0     0  0
 17  9  1  0     0  0
 30 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDR01266>
8.61978875828839

$$$$

          11280715232D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    5.1125   -3.0792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -3.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -2.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.2292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.7000    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -3.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4042   -0.2417    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.7042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 11  1  0     0  0
 15 10  2  0     0  0
 16 14  1  0     0  0
 17  5  1  0     0  0
 18  4  1  0     0  0
 19 10  1  0     0  0
 20  7  1  0     0  0
 21  6  1  0     0  0
 22  8  1  0     0  0
 23 16  1  0     0  0
 24  9  1  0     0  0
 25 19  1  0     0  0
 26 14  2  0     0  0
 27 16  2  0     0  0
 28 26  1  0     0  0
 29 28  2  0     0  0
  7  8  2  0     0  0
 29 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDR01266>
8.88605664769316

$$$$

          11280715122D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
    4.9792   -2.7000    0.0000 P   0  0  3  0  0  0           0  0  0
    8.7750   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -2.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -2.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2667   -3.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.8417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -6.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2542   -5.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5625   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -3.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -3.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4042   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1250   -2.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -3.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9875   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9917   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -2.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9125   -5.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7250   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7333   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5 11  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  4  2  0     0  0
 19  7  2  0     0  0
 20  5  1  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 20  1  0     0  0
 26 22  1  0     0  0
 27 25  1  0     0  0
 28 26  1  0     0  0
 29  6  1  0     0  0
 30 14  1  0     0  0
 31 16  1  0     0  0
 32 28  2  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 27  1  0     0  0
 36 30  2  0     0  0
 37 36  1  0     0  0
 38 33  2  0     0  0
 39 34  1  0     0  0
 40 35  2  0     0  0
 41 32  1  0     0  0
 42 38  1  0     0  0
 43 40  1  0     0  0
 43 39  2  0     0  0
 16  8  1  0     0  0
 42 41  2  0     0  0
 37 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDR01266>
7.69897000433602

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 38  0     1  0            999 V2000
    8.1250   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6292   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6125   -2.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.6167   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1917   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.5375    0.0000 C   0  0  1  0  0  0           0  0  0
   11.7292   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1375   -2.5375    0.0000 C   0  0  2  0  0  0           0  0  0
   10.1417   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1500   -0.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0917   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1250   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6917   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -1.6375    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1500   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6375   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -3.2917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -2.5375    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8042   -3.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5875   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7667   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2167   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -3.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1375   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7625   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3042   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5417   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 13  1  0     0  0
  5 15  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12 27  1  0     0  0
 13 32  1  0     0  0
 14  1  2  0     0  0
 15 11  1  0     0  0
  3 16  1  6     0  0
 17  4  2  0     0  0
 18  5  2  0     0  0
 19  8  2  0     0  0
 20  9  2  0     0  0
 21  9  1  0     0  0
 22 30  1  0     0  0
 23 21  1  0     0  0
 24  7  1  0     0  0
 25  7  1  0     0  0
  6 26  1  1     0  0
 27 36  1  0     0  0
 28 16  1  0     0  0
 10 29  1  1     0  0
 30 25  1  0     0  0
 31 24  1  0     0  0
 32 33  1  0     0  0
 33 26  1  0     0  0
 34 28  1  0     0  0
 35 28  1  0     0  0
 36 37  1  0     0  0
 37 29  1  0     0  0
  4 12  1  0     0  0
 31 22  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.95860731484177

><pIC50 value against TTDR01266>
8.95860731484177

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    8.1167   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2500   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.6625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1125   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -2.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.4167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.9000    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  3  1  0     0  0
  8  5  2  0     0  0
  9 15  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  3  2  0     0  0
  4 17  1  1     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 17  1  0     0  0
 27 17  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  4 31  1  6     0  0
 29 30  2  0     0  0
  9  6  2  0     0  0
 22 20  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.07058107428571

><pIC50 value against TTDR01266>
5.35951856302958

$$$$

  SciTegic08041117222D

 43 46  0  0  0  0            999 V2000
    8.1337  -11.3530    0.0000 N   0  0
    8.4258  -12.1241    0.0000 N   0  0
    9.2500  -12.0877    0.0000 C   0  0
    9.4701  -11.2926    0.0000 N   0  0
    8.7819  -10.8377    0.0000 N   0  0
    9.7120  -12.7713    0.0000 C   0  0
    9.3492  -13.5128    0.0000 C   0  0
    9.8105  -14.1958    0.0000 C   0  0
   10.6344  -14.1377    0.0000 C   0  0
   10.9947  -13.3908    0.0000 C   0  0
   10.5312  -12.7109    0.0000 C   0  0
   11.0974  -14.8206    0.0000 O   0  0
   10.7375  -15.5630    0.0000 C   0  0
    0.9875  -10.5875    0.0000 C   0  0
    0.9875  -11.4125    0.0000 C   0  0
    1.6995  -11.8209    0.0000 N   0  0
    2.4115  -11.4125    0.0000 C   0  0
    2.4115  -10.5875    0.0000 C   0  0
    1.6995  -10.1709    0.0000 C   0  0
    0.9601   -9.7848    0.0000 C   0  0
    0.2643  -10.2281    0.0000 N   0  0
    0.9242   -8.9606    0.0000 O   0  0
   -0.4675   -9.8470    0.0000 O   0  0
    2.4083   -9.7542    0.0000 S   0  0
    3.1260  -10.1611    0.0000 C   0  0
    2.8167   -9.0375    0.0000 O   0  0
    1.8208   -9.1667    0.0000 O   0  0
    3.1287  -10.9845    0.0000 C   0  0
    3.8455  -11.3913    0.0000 C   0  0
    4.5577  -10.9731    0.0000 C   0  0
    4.5486  -10.1439    0.0000 C   0  0
    3.8312   -9.7408    0.0000 C   0  0
    5.2759  -11.3791    0.0000 O   0  0
    5.9866  -10.9600    0.0000 C   0  0
    6.7048  -11.3660    0.0000 C   0  0
    7.4155  -10.9470    0.0000 C   0  0
   11.2005  -16.2458    0.0000 F   0  0
    9.9146  -15.6225    0.0000 F   0  0
   10.3208  -16.2750    0.0000 F   0  0
    1.6995  -12.6417    0.0000 C   0  0
    0.9887  -13.0521    0.0000 C   0  0
    0.9887  -13.8729    0.0000 O   0  0
    0.2778  -14.2833    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  3  6  1  0
  6  7  2  0
 30 31  1  0
 20 22  2  0
 31 32  2  0
 32 25  1  0
 15 16  1  0
 30 33  1  0
 21 23  1  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 19 24  1  0
 35 36  1  0
 17 18  1  0
 24 25  1  0
 18 19  1  0
 24 26  2  0
 24 27  2  0
 19 20  1  0
 25 28  2  0
 14 15  1  0
 28 29  1  0
 20 21  1  0
 29 30  2  0
 14 19  1  0
 36  1  1  0
  7  8  1  0
 13 37  1  0
  8  9  2  0
 13 38  1  0
  9 10  1  0
 13 39  1  0
 10 11  2  0
 16 40  1  0
 11  6  1  0
 40 41  1  0
  9 12  1  0
 41 42  1  0
 12 13  1  0
 42 43  1  0
M  END

><pIC50 value against TTDC00104>
6.63827216398241

><pIC50 value against TTDR01266>
7.09691001300806

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 25  0     0  0            999 V2000
    6.1667   -3.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4417   -2.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1875   -3.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -5.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.6375    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.6417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.2875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.2792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -3.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -4.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -1.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -5.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -5.5000    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -1.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3250   -3.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  2  2  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  4  1  0     0  0
 17  7  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  5  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 19  1  0     0  0
 24 17  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.20760831050175

><pIC50 value against TTDR01266>
7.16115090926274

$$$$

          11280715212D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
    2.6792   -1.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9125   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -2.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9417   -2.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9792   -0.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    3.5042   -0.0792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -0.0792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4667   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -2.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542   -1.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250   -0.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417   -0.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0625   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917    1.0458    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667    0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792    0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  2  2  0     0  0
 13  3  2  0     0  0
  7 14  1  1     0  0
 15  8  2  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  4  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 28  1  0     0  0
  4  5  1  0     0  0
 29 30  1  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.81247927916354

><pIC50 value against TTDR01266>
8.39794000867204

$$$$

  SciTegic08041117222D

 36 38  0  0  0  0            999 V2000
    9.8083  -23.3292    0.0000 S   0  0
   10.2152  -22.6115    0.0000 O   0  0
    9.3903  -22.6179    0.0000 O   0  0
    9.0995  -23.7458    0.0000 C   0  0
    8.3875  -24.1625    0.0000 C   0  0
    8.3875  -24.9875    0.0000 C   0  0
    9.0995  -25.3958    0.0000 O   0  0
    9.8115  -24.9875    0.0000 C   0  0
    9.8115  -24.1625    0.0000 C   0  0
    8.3792  -23.3333    0.0000 C   0  0
   10.5260  -23.7361    0.0000 C   0  0
   10.5287  -24.5594    0.0000 C   0  0
   11.2455  -24.9662    0.0000 C   0  0
   11.9577  -24.5481    0.0000 C   0  0
   11.9486  -23.7189    0.0000 C   0  0
   11.2312  -23.3158    0.0000 C   0  0
    8.3762  -22.5083    0.0000 O   0  0
    7.6662  -23.7484    0.0000 N   0  0
    6.9502  -23.3384    0.0000 O   0  0
   12.6759  -24.9540    0.0000 O   0  0
   13.3866  -24.5350    0.0000 C   0  0
   14.1048  -24.9410    0.0000 C   0  0
   14.8155  -24.5219    0.0000 C   0  0
   15.5337  -24.9279    0.0000 C   0  0
   16.2444  -24.5088    0.0000 C   0  0
   16.9626  -24.9148    0.0000 N   0  0
   16.2368  -23.6839    0.0000 O   0  0
   16.9701  -25.7397    0.0000 C   0  0
   16.2594  -26.1564    0.0000 C   0  0
   16.2666  -26.9806    0.0000 C   0  0
   16.9854  -27.3874    0.0000 C   0  0
   17.6984  -26.9639    0.0000 C   0  0
   17.6877  -26.1411    0.0000 C   0  0
   16.9940  -28.2123    0.0000 N   0  0
   16.2839  -28.6323    0.0000 C   0  0
   17.7128  -28.6173    0.0000 C   0  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  7  8  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
 16 11  1  0
 31 34  1  0
  8  9  1  0
 34 35  1  0
 10 17  2  0
 34 36  1  0
M  END

><pIC50 value against TTDC00104>
8.74472749489669

><pIC50 value against TTDR01266>
8.58502665202918

$$$$

  CDK    9/16/09,9:57

 51 55  0  0  0  0  0  0  0  0999 V2000
   -3.3125   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6000   -0.7708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875   -1.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1750   -0.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500   -0.7625    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0275   -0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0240    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    0.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4494   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7347   -1.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857   -2.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465   -2.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355   -2.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2288   -3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278   -3.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8422   -3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    0.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2412    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2366    1.7127    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4802    2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4830    2.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1989    3.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1883    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1797    0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.7206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3868    0.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    2.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    2.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852    3.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6563    3.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8066    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6903    3.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    2.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    1.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6193    0.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9075    2.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 24 26  1  1  0  0  0 
  3 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  1  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
  5 14  1  6  0  0  0 
 28 29  2  0  0  0  0 
  3  4  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  2  0  0  0  0 
  7  8  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 33 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 34 35  1  0  0  0  0 
  8  9  1  0  0  0  0 
 25 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 25 37  2  0  0  0  0 
  4  5  1  0  0  0  0 
 36 38  1  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  9 10  2  0  0  0  0 
 39 40  1  0  0  0  0 
 19 20  2  0  0  0  0 
 39 41  2  0  0  0  0 
 20 15  1  0  0  0  0 
 38 42  1  6  0  0  0 
  2  3  1  0  0  0  0 
 42 43  1  0  0  0  0 
 43 47  1  0  0  0  0 
  6 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 46 44  1  0  0  0  0 
 44 45  1  0  0  0  0 
 45 43  2  0  0  0  0 
  6 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 46 47  2  0  0  0  0 
  6 23  2  0  0  0  0 
 47 48  1  0  0  0  0 
 11 12  2  0  0  0  0 
 48 49  2  0  0  0  0 
 21 24  1  0  0  0  0 
 49 50  1  0  0  0  0 
 12  7  1  0  0  0  0 
 50 51  2  0  0  0  0 
 51 46  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDR01266>
7.41005039867429

$$$$

          11280715302D 1   1.00000     0.00000     0

 23 24  0     1  0            999 V2000
    2.7292   -1.6000    0.0000 S   0  0  3  0  0  0           0  0  0
    2.7292   -2.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2417   -2.5500    0.0000 C   0  0  1  0  0  0           0  0  0
    1.6750   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8542   -3.3875    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2792   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -2.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2417   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -2.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000    0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 15  1  0     0  0
 10  2  1  0     0  0
 11  4  2  0     0  0
 12  4  1  0     0  0
 13  6  2  0     0  0
 14  6  1  0     0  0
 15 10  1  0     0  0
 16 18  1  0     0  0
 17 13  1  0     0  0
 18 14  2  0     0  0
 19 12  1  0     0  0
 20 16  1  0     0  0
 21  5  1  0     0  0
 22  5  1  0     0  0
 23 20  1  0     0  0
 16 17  2  0     0  0
  9  5  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDR01266>
9.15490195998574

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.5667   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    6.0792   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1292   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 21  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  3  2  0     0  0
 14 10  2  0     0  0
 15  4  2  0     0  0
 16  6  2  0     0  0
 17  6  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 20 23  2  0     0  0
 21 24  1  0     0  0
 22 12  1  0     0  0
 23 22  1  0     0  0
 24 22  2  0     0  0
 25 17  1  0     0  0
 26 14  1  0     0  0
 27 18  1  0     0  0
 28 26  2  0     0  0
 29 27  2  0     0  0
 14 18  1  0     0  0
  9 20  1  0     0  0
 28 29  1  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDR01266>
8

$$$$

  SciTegic11161115462D

 30 32  0  0  0  0            999 V2000
   16.9988   -8.3795    0.0000 C   0  0
   16.2826   -8.7909    0.0000 C   0  0
   16.2808   -9.6123    0.0000 C   0  0
   16.9936  -10.0285    0.0000 N   0  0
   17.7098   -9.6171    0.0000 C   0  0
   17.7132   -8.7894    0.0000 C   0  0
   17.7132   -7.9668    0.0000 S   0  0
   18.1255   -7.2522    0.0000 O   0  0
   17.3005   -7.2524    0.0000 O   0  0
   18.4277   -8.3791    0.0000 C   0  0
   18.4266   -9.2065    0.0000 C   0  0
   19.1414   -9.6194    0.0000 C   0  0
   19.8578   -9.2060    0.0000 C   0  0
   19.8550   -8.3755    0.0000 C   0  0
   19.1396   -7.9664    0.0000 C   0  0
   20.5730   -9.6174    0.0000 O   0  0
   16.2842   -7.9671    0.0000 C   0  0
   16.2840   -7.1421    0.0000 O   0  0
   15.5699   -8.3798    0.0000 N   0  0
   14.8553   -7.9675    0.0000 O   0  0
   21.2868   -9.2038    0.0000 C   0  0
   21.9985   -9.6156    0.0000 C   0  0
   21.9909   -7.9656    0.0000 C   0  0
   21.2805   -8.3809    0.0000 C   0  0
   22.7081   -8.3749    0.0000 C   0  0
   22.7147   -9.1987    0.0000 C   0  0
   23.4198   -7.9577    0.0000 C   0  0
   24.1370   -8.3655    0.0000 F   0  0
   23.4144   -7.1327    0.0000 F   0  0
   24.1292   -7.5375    0.0000 F   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00104>
8.76955107862173

><pIC50 value against TTDR01266>
8.69897000433602

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -0.4833    0.5958    0.0000 S   0  0  3  0  0  0           0  0  0
    6.5167   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0000    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875    0.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3083    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7875   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -0.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.4917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4875   -0.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875    1.4208    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2875   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5000   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    0.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7500   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7500    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -0.8292    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5750   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583   -0.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917    1.5458    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9167    0.7333    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.0417   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4833   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16 10  2  0     0  0
 17  8  2  0     0  0
 18  7  1  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 18  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 36  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 11  1  0     0  0
 33 10  1  0     0  0
 34 16  1  0     0  0
 35 29  1  0     0  0
 36 30  2  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 33  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 16 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDR01266>
7.13667713987954

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.3000   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7750   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8667   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.8167   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3375   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7750   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3792   -6.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7 12  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
 11 19  2  0     0  0
 12 10  2  0     0  0
 13  3  1  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  6  2  0     0  0
 17  7  2  0     0  0
 18  6  1  0     0  0
 19 24  1  0     0  0
 20 23  2  0     0  0
 21 14  1  0     0  0
 22  7  1  0     0  0
 23 21  1  0     0  0
 24 21  2  0     0  0
 25 18  1  0     0  0
 26  4  2  0     0  0
 27 28  2  0     0  0
 28 26  1  0     0  0
 12 27  1  0     0  0
 11 20  1  0     0  0
M  CHG  2   3   1  13  -1
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDR01266>
8.48148606012211

$$$$

          11280715052D 1   1.00000     0.00000     0

 37 39  0     1  0            999 V2000
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5792   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -1.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7  5  1  0     0  0
  3  8  1  1     0  0
  9  1  2  0     0  0
 10 12  1  0     0  0
 11  8  1  0     0  0
 12 11  2  0     0  0
 13  4  2  0     0  0
  5 14  1  1     0  0
 15  6  2  0     0  0
 16  4  1  0     0  0
 17 19  1  0     0  0
 18  6  1  0     0  0
 19 20  2  0     0  0
 20 11  1  0     0  0
 21 25  1  0     0  0
 22 32  1  0     0  0
 23 26  1  0     0  0
 24 18  1  0     0  0
 25 27  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 16  1  0     0  0
 29 21  1  0     0  0
 30 14  1  0     0  0
 31 10  1  0     0  0
 32 28  1  0     0  0
 33 17  1  0     0  0
 34 30  1  0     0  0
 35 30  1  0     0  0
 36 31  2  0     0  0
 37 33  2  0     0  0
 10 17  2  0     0  0
 36 37  1  0     0  0
 23 21  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09151498112135

><pIC50 value against TTDR01266>
8.34678748622466

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.1167   -3.6167    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -3.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2375   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7667    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7125   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042    0.0458    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6042   -0.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -2.7667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1500   -5.2417    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3000   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5750   -6.0250    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9292   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -5.1792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0000   -2.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3000   -1.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8250   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -1.1792    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  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 12  1  0     0  0
 10  5  1  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13 10  1  0     0  0
 14  5  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19  4  1  0     0  0
 20  3  1  0     0  0
 21 13  2  0     0  0
 22  7  1  0     0  0
 23  6  1  0     0  0
 24  8  1  0     0  0
 25 13  1  0     0  0
 26 25  1  0     0  0
 27 11  2  0     0  0
 28 12  2  0     0  0
 29 27  1  0     0  0
 30 29  2  0     0  0
  7  8  2  0     0  0
 30 28  1  0     0  0
M  CHG  2   9   1  17  -1
M  END

><pIC50 value against TTDC00104>
8.85387196432176

><pIC50 value against TTDR01266>
9

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.5625   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.6500   -8.0875    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -7.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8667   -6.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1292   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.6500   -8.6875    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792   -7.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4667   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9875   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6000   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 11  1  0     0  0
  4 10  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 21  2  0     0  0
 11 24  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14  2  1  0     0  0
 15  3  2  0     0  0
 16  4  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21 20  1  0     0  0
 22 19  2  0     0  0
 23 26  1  0     0  0
 24 27  2  0     0  0
 25 14  1  0     0  0
 26 25  2  0     0  0
 27 25  1  0     0  0
 28 18  1  0     0  0
 22 10  1  0     0  0
 23 11  2  0     0  0
M  CHG  4   3   1   4   1  12  -1  13  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDR01266>
8.15490195998574

$$$$

  SciTegic04301217312D

 61 65  0  0  0  0            999 V2000
    3.0576   -4.9900    0.0000 N   0  0
    3.4861   -5.7091    0.0000 C   0  0
    4.3169   -5.6987    0.0000 C   0  0
    4.7277   -6.4108    0.0000 O   0  0
    5.5586   -6.4130    0.0000 C   0  0
    5.9694   -7.1250    0.0000 C   0  0
    6.8002   -7.1230    0.0000 O   0  0
    7.2110   -7.8391    0.0000 C   0  0
    8.0419   -7.8371    0.0000 C   0  0
    8.4528   -8.5494    0.0000 O   0  0
    9.2836   -8.5515    0.0000 C   0  0
    9.6943   -9.2634    0.0000 C   0  0
   10.5253   -9.2614    0.0000 O   0  0
   10.9361   -9.9740    0.0000 C   0  0
   11.7631   -9.9755    0.0000 C   0  0
   12.1782  -10.6883    0.0000 O   0  0
   13.0053  -10.6856    0.0000 C   0  0
   13.4205  -11.3986    0.0000 C   0  0
   14.2476  -11.4001    0.0000 O   0  0
   14.6585  -12.1128    0.0000 C   0  0
   15.4898  -12.1101    0.0000 C   0  0
   15.9007  -12.8230    0.0000 O   0  0
   16.7320  -12.8245    0.0000 C   0  0
   17.1429  -13.5374    0.0000 C   0  0
   17.9700  -13.5347    0.0000 O   0  0
   18.3852  -14.2476    0.0000 C   0  0
   19.2123  -14.2491    0.0000 C   0  0
   19.7721  -14.8649    0.0000 N   0  0
   20.5144  -14.5305    0.0000 N   0  0
   20.4327  -13.7117    0.0000 N   0  0
   19.6239  -13.5374    0.0000 C   0  0
   21.0589  -13.1628    0.0000 C   0  0
   20.8999  -12.3571    0.0000 C   0  0
   21.5220  -11.8205    0.0000 F   0  0
    1.8198   -2.8449    0.0000 C   0  0
    2.2322   -3.5592    0.0000 N   0  0
    1.1038   -1.6037    0.0000 N   0  0
    1.1038   -2.4327    0.0000 C   0  0
    2.5399   -2.4285    0.0000 C   0  0
    2.5399   -1.5995    0.0000 N   0  0
    1.8281   -1.1872    0.0000 C   0  0
    1.8323   -0.3624    0.0000 O   0  0
    0.3819   -2.8543    0.0000 O   0  0
    3.2577   -2.8418    0.0000 O   0  0
    1.2282   -3.4312    0.0000 C   0  0
    0.4494   -3.2145    0.0000 C   0  0
   -0.1337   -3.7917    0.0000 C   0  0
    0.0739   -4.5802    0.0000 C   0  0
    0.8488   -4.8046    0.0000 C   0  0
    1.4366   -4.2260    0.0000 C   0  0
   -0.5089   -5.1549    0.0000 O   0  0
   -0.3059   -5.9451    0.0000 C   0  0
   -0.8925   -6.5207    0.0000 C   0  0
   -0.6942   -7.3101    0.0000 C   0  0
    0.0965   -7.5471    0.0000 C   0  0
    0.6886   -6.9716    0.0000 C   0  0
    0.4833   -6.1718    0.0000 C   0  0
    1.8168   -4.2756    0.0000 C   0  0
    2.2299   -4.9878    0.0000 C   0  0
    3.4738   -4.2738    0.0000 C   0  0
    3.0591   -3.5596    0.0000 C   0  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  1  0
 31 27  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 40 41  1  0
 46 47  1  0
 37 38  1  0
 47 48  2  0
 41 42  2  0
 48 49  1  0
 49 50  2  0
 50 45  1  0
 38 43  2  0
 48 51  1  0
 35 36  1  0
 51 52  1  0
 39 44  2  0
 52 53  2  0
 37 41  1  0
 53 54  1  0
 38 35  1  0
 54 55  2  0
 55 56  1  0
 56 57  2  0
 57 52  1  0
 35 39  1  0
 35 45  1  0
 39 40  1  0
 45 46  2  0
 36 58  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 36 61  1  0
 58 59  1  0
 59  1  1  0
  1 60  1  0
 60 61  1  0
M  END

><pIC50 value against TTDC00104>
7.35654732351381

><pIC50 value against TTDR01266>
6.82390874094432

$$$$

          11280715122D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    4.4667   -3.0917    0.0000 S   0  0  3  0  0  0           0  0  0
    3.7417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -3.8917    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1792   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0375   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4667   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -1.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.7417   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -3.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0375   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0500   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -3.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3167   -1.4375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -0.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7500   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375   -2.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4542   -4.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0292   -5.5667    0.0000 F   0  0  0  0  0  0           0  0  0
    1.6042   -3.0875    0.0000 F   0  0  0  0  0  0           0  0  0
   10.1542   -4.7042    0.0000 S   0  0  0  0  0  0           0  0  0
    1.6000   -4.7417    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4667   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    1.0458    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  2  1  0     0  0
  5 11  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  1  1  0     0  0
 11 17  1  0     0  0
 12  5  2  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17 21  1  0     0  0
 18 16  1  0     0  0
 19  1  2  0     0  0
 20  1  2  0     0  0
 21 18  1  0     0  0
 22 13  1  0     0  0
 23 16  2  0     0  0
 24 17  2  0     0  0
 25  3  1  0     0  0
 26  4  1  0     0  0
 27  6  1  0     0  0
 28  7  1  0     0  0
 29 14  1  0     0  0
 30  8  1  0     0  0
 31 22  1  0     0  0
 32 21  1  0     0  0
 33 31  1  0     0  0
 34 31  2  0     0  0
 35 34  1  0     0  0
 36 33  2  0     0  0
 37 35  2  0     0  0
  8  7  2  0     0  0
 36 37  1  0     0  0
 15 14  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.22184874961636

><pIC50 value against TTDR01266>
6

$$$$

  CDK    9/16/09,9:50

 25 25  0  0  0  0  0  0  0  0999 V2000
    8.1681   -7.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1639   -6.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547   -7.7029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8856   -7.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990   -7.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3165   -7.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0299   -7.2742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3207   -8.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7413   -7.2959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7475   -7.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4608   -7.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1743   -7.6742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4567   -6.4415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7517   -8.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4692   -8.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4713   -9.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1838  -10.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8982   -9.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8914   -8.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1741   -8.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8876   -7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5949   -6.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3082   -6.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3041   -5.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0258   -6.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 10 14  1  6  0  0  0 
  1  4  1  0  0  0  0 
 14 15  1  0  0  0  0 
  6  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
  3  9  1  0  0  0  0 
 17 18  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1  3  1  0  0  0  0 
 12 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
  5 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.76955107862173

><pIC50 value against TTDR01266>
7.31875876262441

$$$$

          11280715002D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    5.6917   -7.5125    0.0000 S   0  0  3  0  0  0           0  0  0
    7.2542   -5.4125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -7.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6542   -7.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -8.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7792   -5.7125    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2542   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -6.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.6125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -6.3042    0.0000 O   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 14  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9  2  1  0     0  0
 10  2  2  0     0  0
 11  3  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 19  2  0     0  0
 15 18  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 15  6  2  0     0  0
M  CHG  2   2   1   9  -1
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDR01266>
7.61978875828839

$$$$

          11280715142D 1   1.00000     0.00000     0

 12 11  0     0  0            999 V2000
    4.0125   -2.8667    0.0000 P   0  0  3  0  0  0           0  0  0
    4.7250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -2.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7250   -1.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0125   -3.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3000   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -2.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  8  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  9  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.52287874528034

><pIC50 value against TTDR01266>
5

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   -4.4694  -10.8627    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7549  -11.2752    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.4694  -10.0377    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7549  -12.1003    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.0404  -12.5128    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4694  -12.5128    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0404  -10.8627    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1839  -11.2752    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8983  -10.8627    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0404  -10.0377    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3259  -11.2752    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.6179  -11.6831    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6200  -12.5013    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9129  -12.9091    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2046  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2080  -11.6786    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9157  -11.2745    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7381  -11.9899    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9069  -10.5646    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3259   -9.6252    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6130  -10.0426    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8990   -9.6308    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8986   -8.8049    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6180   -8.3925    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3291   -8.8067    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5107  -12.9109    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5126  -13.7359    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2243  -12.4968    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.00348832784582

><pIC50 value against TTDR01266>
5.92081875395237

$$$$

          11280715062D 1   1.00000     0.00000     0

 32 34  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6542   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  9  1  6     0  0
  4  5  1  0     0  0
  5  3  1  0     0  0
  6  8  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  4  1  0     0  0
 12 10  2  0     0  0
 13 14  1  0     0  0
 14 11  1  0     0  0
 15  2  2  0     0  0
 16  4  2  0     0  0
 11 17  1  1     0  0
 18 13  2  0     0  0
 19 26  1  0     0  0
 20 13  1  0     0  0
 21 20  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 10  1  0     0  0
 25 17  1  0     0  0
 26 23  1  0     0  0
 27 22  1  0     0  0
 28 12  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 24  2  0     0  0
 32 31  1  0     0  0
  6 12  1  0     0  0
 28 32  2  0     0  0
 27 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDR01266>
8.16115090926274

$$$$

          11280715232D 1   1.00000     0.00000     0

 28 29  0     0  0            999 V2000
    5.1125   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5000   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  2  1  0     0  0
  6  5  2  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  3  1  0     0  0
 14 10  2  0     0  0
 15  5  1  0     0  0
 16  4  1  0     0  0
 17 10  1  0     0  0
 18  7  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21 13  1  0     0  0
 22  9  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 21  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 26  2  0     0  0
  7  8  2  0     0  0
 28 27  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.04575749056067

><pIC50 value against TTDR01266>
8.95860731484177

$$$$

  SciTegic01161211262D

 44 49  0  0  0  0            999 V2000
   18.5006    1.0946    0.0000 C   0  0
    9.2125    1.4583    0.0000 C   0  0
    9.2125    0.6333    0.0000 C   0  0
    9.9245    0.2250    0.0000 N   0  0
   10.6365    0.6333    0.0000 C   0  0
   10.6365    1.4583    0.0000 C   0  0
    9.9245    1.8750    0.0000 C   0  0
    9.1969    2.2827    0.0000 C   0  0
    9.1854    3.1076    0.0000 O   0  0
    8.4882    1.8603    0.0000 N   0  0
    7.7681    2.2629    0.0000 O   0  0
   10.6333    2.2917    0.0000 S   0  0
   11.3510    1.8848    0.0000 C   0  0
   11.3537    1.0614    0.0000 C   0  0
   12.0705    0.6546    0.0000 C   0  0
   12.7827    1.0727    0.0000 C   0  0
   12.7736    1.9020    0.0000 C   0  0
   12.0562    2.3050    0.0000 C   0  0
   13.5009    0.6668    0.0000 N   0  0
   13.5055   -0.1593    0.0000 C   0  0
   14.2196   -0.5652    0.0000 C   0  0
   14.9327   -0.1497    0.0000 C   0  0
   14.9271    0.6763    0.0000 C   0  0
   14.2084    1.0867    0.0000 C   0  0
   15.6494   -0.5583    0.0000 C   0  0
   15.6538   -1.3833    0.0000 O   0  0
   16.3616   -0.1420    0.0000 N   0  0
   10.2167    3.0083    0.0000 O   0  0
   11.0417    3.0083    0.0000 O   0  0
   17.0761   -0.5558    0.0000 C   0  0
   17.0695    1.0932    0.0000 C   0  0
   16.3532    0.6787    0.0000 C   0  0
   17.7860    0.6824    0.0000 N   0  0
   17.7831   -0.1415    0.0000 C   0  0
   19.2132    0.6790    0.0000 C   0  0
   19.9273    1.0906    0.0000 C   0  0
   19.9280    1.9165    0.0000 C   0  0
   19.2086    2.3290    0.0000 C   0  0
   18.4975    1.9151    0.0000 C   0  0
   19.2110   -0.1460    0.0000 C   0  0
   20.6414    0.6775    0.0000 C   0  0
    9.9245   -0.6000    0.0000 C   0  0
    9.5118   -1.3149    0.0000 C   0  0
   10.3368   -1.3149    0.0000 C   0  0
  7 12  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 22 25  1  0
 12 13  1  0
 25 26  2  0
  6  7  1  0
 25 27  1  0
 13 14  2  0
 12 28  2  0
 12 29  2  0
 27 30  1  0
 14 15  1  0
  7  8  1  0
 15 16  2  0
 27 32  1  0
 30 34  1  0
 33 31  1  0
 31 32  1  0
 33 34  1  0
  2  3  1  0
 16 17  1  0
 33  1  1  0
  8  9  2  0
  1 35  2  0
 17 18  2  0
 35 36  1  0
 18 13  1  0
 36 37  2  0
  2  7  1  0
 37 38  1  0
 16 19  1  0
 38 39  2  0
 39  1  1  0
 19 20  1  0
 35 40  1  0
  8 10  1  0
 36 41  1  0
  3  4  1  0
  4 42  1  0
 43 42  1  0
 44 43  1  0
 42 44  1  0
 10 11  1  0
  4  5  1  0
M  END

><pIC50 value against TTDC00104>
5.19722627470802

><pIC50 value against TTDR01266>
5.0268721464003

$$$$

          11280714592D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.2667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.6875    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4 11  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11 18  1  0     0  0
 12  4  1  0     0  0
 13  3  1  0     0  0
 14  4  2  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 24  1  0     0  0
 18 25  2  0     0  0
 19 10  2  0     0  0
 20  7  1  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 21  2  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 16  1  0     0  0
 20 23  2  0     0  0
 17 11  2  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDR01266>
7.88605664769316

$$$$

  CDK    5/12/10,14:52

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.2694   -7.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2682   -8.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9831   -9.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6995   -8.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966   -7.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9813   -7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9788   -6.6330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920   -6.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5583   -5.9125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1750   -6.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4056   -6.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1183   -6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1163   -5.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3956   -4.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6858   -5.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5548   -7.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5546   -6.6335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8405   -7.8711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1259   -7.4588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8277   -4.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5442   -5.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2564   -4.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2533   -4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5320   -3.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8228   -4.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9654   -3.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6822   -4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7

><pIC50 value against TTDR01266>
7.06048074738138

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7375   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  6  2  0     0  0
 17 24  1  0     0  0
 10 18  1  1     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 22  1  0     0  0
 22 11  1  0     0  0
 23 20  1  0     0  0
 24 21  2  0     0  0
 25  8  1  0     0  0
 26 18  1  0     0  0
 27 32  1  0     0  0
 28 12  1  0     0  0
 29 21  1  0     0  0
 30 26  1  0     0  0
 31 26  1  0     0  0
 32 29  2  0     0  0
 33 25  2  0     0  0
 34 33  1  0     0  0
  3 12  1  0     0  0
 28 34  2  0     0  0
 17 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.2839966563652

><pIC50 value against TTDR01266>
9.95860731484177

$$$$

          11280715232D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.1125   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.8292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -2.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5625   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750   -3.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4167   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1417   -4.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    2.2917   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5792   -5.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9250   -2.9917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9667   -4.6292    0.0000 F   0  0  0  0  0  0           0  0  0
    3.0042   -1.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1125   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1125   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8250   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.6292    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  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16 10  2  0     0  0
 17  7  1  0     0  0
 18  6  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 13  1  0     0  0
 22 20  1  0     0  0
 23 21  1  0     0  0
 24 21  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 25  2  0     0  0
  7  8  2  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDR01266>
8.95860731484177

$$$$

  CDK    9/16/09,9:54

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.7792  -16.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936  -16.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -16.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936  -15.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226  -16.4042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6371  -16.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515  -16.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0660  -16.8167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3515  -15.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647  -16.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226  -15.5792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9167  -14.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476  -15.5762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0976  -15.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6341  -14.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286  -13.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070  -13.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1895  -13.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1986  -14.3446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081  -17.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936  -18.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226  -18.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8991  -12.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117  -11.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051  -11.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8866  -10.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734  -11.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1835  -11.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
  3 20  1  6  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5 11  1  0  0  0  0 
 20 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 13  2  0  0  0  0 
 25 26  2  0  0  0  0 
  6  7  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 17 23  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
7.60730304674033

><pIC50 value against TTDR01266>
8.36653154442041

$$$$

          11280715102D 1   1.00000     0.00000     0

 42 45  0     0  0            999 V2000
    3.5292   -5.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -5.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4292   -5.8542    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4042   -7.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4042   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6792   -6.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -6.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    1.8917   -7.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -7.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -8.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -3.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9042   -4.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1042   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -6.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8917   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -8.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3792   -5.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6792   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -3.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -8.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292   -8.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 12  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  3  1  0     0  0
 12 22  1  0     0  0
 13 21  1  0     0  0
 14  5  2  0     0  0
 15 25  2  0     0  0
 16 15  1  0     0  0
 17 23  1  0     0  0
 18  6  2  0     0  0
 19  7  1  0     0  0
 20  7  2  0     0  0
 21 11  1  0     0  0
 22 11  1  0     0  0
 23  8  1  0     0  0
 24 19  2  0     0  0
 25 20  1  0     0  0
 26 16  2  0     0  0
 27 16  1  0     0  0
 28  5  1  0     0  0
 29  6  1  0     0  0
 30 32  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 30  1  0     0  0
 34 38  1  0     0  0
 35 17  2  0     0  0
 36 28  1  0     0  0
 37 23  2  0     0  0
 38 36  1  0     0  0
 39 33  1  0     0  0
 40 34  1  0     0  0
 41 42  2  0     0  0
 42 37  1  0     0  0
 15 24  1  0     0  0
 13  4  1  0     0  0
 35 41  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDR01266>
8.49485002168009

$$$$

          11280715452D 1   1.00000     0.00000     0

 31 33  0     1  0            999 V2000
   -0.5500   -0.6000    0.0000 S   0  0  3  0  0  0           0  0  0
   -0.5500    0.2250    0.0000 N   0  0  3  0  0  0           0  0  0
    0.1625    0.6333    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8750    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625    1.4583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.2750   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3750   -0.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5542   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -0.4917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5875    0.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8375   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500   -1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -3.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2667   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -5.1292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.5750   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    2.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1417   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3000    0.2250    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  3  4  1  6     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 10  2  0     0  0
 10 14  1  0     0  0
 11  9  1  0     0  0
 12  4  2  0     0  0
 13  4  1  0     0  0
 14 19  1  0     0  0
 15 10  1  0     0  0
 16  2  1  0     0  0
 17  5  2  0     0  0
 18  5  1  0     0  0
 19 22  1  0     0  0
 20 24  1  0     0  0
 21  9  1  0     0  0
 22 26  1  0     0  0
  6 23  1  1     0  0
 24 15  2  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 20  1  0     0  0
 28 13  1  0     0  0
 29 30  1  0     0  0
 30 16  1  0     0  0
  6 31  1  6     0  0
 22 25  2  0     0  0
 29  6  1  0     0  0
 20 11  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDR01266>
9

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.5700  -23.9668    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2845  -24.3793    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5700  -23.1418    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2845  -25.2043    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9989  -25.6168    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5700  -25.6168    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9989  -23.9668    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8554  -24.3793    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1410  -23.9668    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9989  -23.1418    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7134  -24.3793    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4214  -24.7872    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4193  -25.6054    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1265  -26.0132    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8347  -25.6041    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8314  -24.7827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1236  -24.3785    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3012  -25.0940    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1325  -23.6687    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7134  -22.7293    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4263  -23.1466    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1404  -22.7349    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1408  -21.9090    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4213  -21.4966    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7102  -21.9107    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5502  -26.0149    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5519  -26.8399    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9941  -21.5011    0.0000 Br  0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDR01266>
7.1249387366083

$$$$

  CDK    9/16/09,9:54

 37 39  0  0  0  0  0  0  0  0999 V2000
   -3.2022   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022   -2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -3.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -2.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733   -2.5625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -3.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9410   -3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2220   -2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -2.1527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3667   -1.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0716   -2.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2385   -1.4408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9167   -3.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9483   -2.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -2.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0617   -1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0673   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7888   -0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5063   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972   -1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0849    1.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    2.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0952    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 20  2  0  0  0  0 
  1  3  2  0  0  0  0 
 18 21  2  0  0  0  0 
 10 11  1  0  0  0  0 
  1 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
 11 12  1  0  0  0  0 
  9 24  2  0  0  0  0 
  1  2  1  0  0  0  0 
  9 25  2  0  0  0  0 
 12 13  2  0  0  0  0 
 23 26  2  0  0  0  0 
  6  7  1  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 
  2  4  1  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 23  1  0  0  0  0 
  6  8  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 16  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  2  0  0  0  0 
 16 17  2  0  0  0  0 
 33 34  1  0  0  0  0 
 17 12  1  0  0  0  0 
 34 35  2  0  0  0  0 
  4  9  1  0  0  0  0 
 35 36  1  0  0  0  0 
 15 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.65169513695184

><pIC50 value against TTDR01266>
5.36051351073141

$$$$

          11280715052D 1   1.00000     0.00000     0

 34 36  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  7  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7  9  1  6     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  6  1  0     0  0
 12  8  2  0     0  0
 13 14  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16 22  2  0     0  0
 17  6  2  0     0  0
 10 18  1  1     0  0
 19 13  2  0     0  0
 20 13  1  0     0  0
 21 11  1  0     0  0
 22 21  1  0     0  0
 23 20  1  0     0  0
 24  8  1  0     0  0
 25 18  1  0     0  0
 26 16  1  0     0  0
 27 12  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 25  1  0     0  0
 31 24  2  0     0  0
 32 34  1  0     0  0
 33 31  1  0     0  0
 34 28  2  0     0  0
  3 12  1  0     0  0
 27 33  2  0     0  0
 26 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.26760624017703

><pIC50 value against TTDR01266>
9.36653154442041

$$$$

          11280715202D 1   1.00000     0.00000     0

 28 30  0     0  0            999 V2000
   -1.3375    2.1125    0.0000 S   0  0  3  0  0  0           0  0  0
   -2.7833    2.1250    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.0625    2.5458    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5000    2.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9083    2.8458    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6208    1.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5000    3.3833    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2208    2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5083    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7833    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -2.8792    0.0000 F   0  0  0  0  0  0           0  0  0
   -4.2208    1.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0625    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5083    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  2  1  0     0  0
 11  2  1  0     0  0
 12 27  1  0     0  0
 13 16  1  0     0  0
 14  5  2  0     0  0
 15  5  1  0     0  0
 16 19  1  0     0  0
 17 13  1  0     0  0
 18 25  2  0     0  0
 19 15  2  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22  9  1  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
 25 24  1  0     0  0
 26 23  2  0     0  0
 27 11  1  0     0  0
 28 10  1  0     0  0
 16 20  2  0     0  0
 12 28  1  0     0  0
 18 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDR01266>
8.85387196432176

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7125   -5.7792    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0167   -5.7625    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3042   -5.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  6     0  0
  3  1  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  1  0     0  0
  9  2  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
  4 12  1  1     0  0
 13  5  2  0     0  0
 14  9  2  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  3  1  0     0  0
 18  9  1  0     0  0
 19 18  1  0     0  0
 20  6  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 12  1  0     0  0
 24 23  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 21  1  0     0  0
 28 25  1  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 29 28  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDR01266>
8

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 40  0     1  0            999 V2000
    7.4042   -2.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9292   -2.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5292   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -4.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8417   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4750   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -2.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917   -1.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1292   -3.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    8.5792   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3167   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2292   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5500   -1.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4625   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -1.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8125   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  3 14  1  0     0  0
  4  1  1  0     0  0
  5  7  1  0     0  0
  6  9  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  3  2  0     0  0
 10  4  1  0     0  0
 11  8  2  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 10 14  1  6     0  0
 15  5  1  0     0  0
 16 12  1  0     0  0
 17 13  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
 20  4  2  0     0  0
 21  5  2  0     0  0
 15 22  1  1     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 12 25  1  6     0  0
 26 24  1  0     0  0
 27  8  1  0     0  0
 28 11  1  0     0  0
 29 13  1  0     0  0
 30 22  1  0     0  0
 31 17  1  0     0  0
 32 30  1  0     0  0
 33 30  1  0     0  0
 34 27  2  0     0  0
 35 34  1  0     0  0
 36 29  2  0     0  0
 37 36  1  0     0  0
 11 16  1  0     0  0
 35 28  2  0     0  0
  6 17  1  0     0  0
 31 37  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.33724216831843

><pIC50 value against TTDR01266>
7.13667713987954

$$$$

  Mrv0541 04051115152D          

 21 21  0  0  0  0            999 V2000
   -0.8081    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    2.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    1.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    3.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208    3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.0945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7314   -0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9186   -0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -0.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6208   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8081   -2.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -2.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226   -3.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936   -2.5695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3353   -0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 19 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

          11280714592D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    6.7375   -7.5167    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2542   -4.8167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2167   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -6.9167    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1375   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -7.8167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7750   -5.1167    0.0000 O   0  5  0  0  0  0           0  0  0
    6.7292   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6250   -6.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1375   -6.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -7.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -8.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  6  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  5  1  0     0  0
  9 18  2  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  5  1  0     0  0
 17 20  2  0     0  0
 18 21  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
 21 19  2  0     0  0
 22  3  2  0     0  0
 23 15  1  0     0  0
 24  4  2  0     0  0
 25 22  1  0     0  0
 26 25  2  0     0  0
 24 26  1  0     0  0
  9 17  1  0     0  0
M  CHG  4   1   1   2   1  10  -1  11  -1
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDR01266>
8

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.7194   -0.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7182   -1.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4331   -1.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1495   -1.1727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466   -0.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    0.8920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    1.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    1.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250    0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683    1.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5663    2.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1358    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    2.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9953    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046    0.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2905   -0.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759    0.0662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9966    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7120    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4257    1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4195    2.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7035    2.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 17  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.92081875395237

><pIC50 value against TTDR01266>
6.20760831050175

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    3.3417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -4.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3042   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4542   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -4.9417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
 11  3  2  0     0  0
  7 12  1  1     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15 12  1  0     0  0
  6 16  1  6     0  0
 17 21  1  0     0  0
 18 15  2  0     0  0
 19 15  1  0     0  0
 20 14  1  0     0  0
 21 19  2  0     0  0
 22 18  1  0     0  0
 23  4  1  0     0  0
 24 17  1  0     0  0
 25  5  1  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 27  1  0     0  0
  2 29  1  1     0  0
  5  8  1  0     0  0
 28 25  2  0     0  0
 22 17  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.2839966563652

><pIC50 value against TTDR01266>
8.03621217265444

$$$$

          11280715232D 1   1.00000     0.00000     0

 30 30  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23 11  1  0     0  0
 24  7  1  0     0  0
 25 19  1  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 28 27  2  0     0  0
 29 26  1  0     0  0
 30 28  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.49485002168009

><pIC50 value against TTDR01266>
8.30980391997149

$$$$

          11280715152D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    5.0750   -6.9542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6167   -7.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -5.3250    0.0000 C   0  0  2  0  0  0           0  0  0
    5.9750   -4.9125    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6875   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -6.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -8.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -8.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -4.9125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5417   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -6.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4417   -7.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -6.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9750   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -5.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8292   -4.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292   -9.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -8.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -4.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8250   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -3.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -9.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -9.6667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  7  1  6     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12  3  2  0     0  0
 13  2  2  0     0  0
 14  6  2  0     0  0
  5 15  1  1     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 25  1  0     0  0
 19  9  1  0     0  0
 20  8  1  0     0  0
 21 17  1  0     0  0
 22 10  1  0     0  0
 23 10  1  0     0  0
 24 15  1  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 28 24  1  0     0  0
 29 20  2  0     0  0
 30 19  2  0     0  0
  8  9  2  0     0  0
 29 30  1  0     0  0
 18 26  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDR01266>
6.22184874961636

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    9.1917   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4375   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7375   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3042   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3250   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0292   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.0042   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1875   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0500   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -1.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9167   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9292   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 19 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDR01266>
6.82390874094432

$$$$

  SciTegic10121214162D

 28 28  0  0  0  0            999 V2000
    4.7291  -20.0357    0.0000 C   0  0
    5.4526  -20.4372    0.0000 C   0  0
    6.1599  -20.0115    0.0000 C   0  0
    6.1450  -19.1845    0.0000 C   0  0
    5.4169  -18.7850    0.0000 C   0  0
    4.7126  -19.2130    0.0000 C   0  0
    5.3986  -17.9602    0.0000 O   0  0
    6.1038  -17.5320    0.0000 C   0  0
    5.4671  -21.2621    0.0000 S   0  0
    5.4743  -22.0890    0.0000 N   0  0
    6.2921  -21.2512    0.0000 O   0  0
    4.6421  -21.2709    0.0000 O   0  0
    6.1923  -22.4953    0.0000 C   0  0
    6.9032  -22.0765    0.0000 C   0  0
    7.6173  -22.4866    0.0000 C   0  0
    8.3277  -22.0686    0.0000 C   0  0
    8.3209  -21.2428    0.0000 C   0  0
    7.5978  -20.8368    0.0000 N   0  0
    6.8905  -21.2571    0.0000 C   0  0
    4.7634  -22.5077    0.0000 C   0  0  2  0  0  0
    4.7706  -23.3326    0.0000 C   0  0
    4.0598  -23.7513    0.0000 C   0  0
    5.4886  -23.7390    0.0000 C   0  0
    4.0454  -22.1014    0.0000 C   0  0
    4.0382  -21.2765    0.0000 O   0  0
    3.3345  -22.5201    0.0000 N   0  0
    2.6165  -22.1138    0.0000 O   0  0
    9.1539  -19.0811    0.0000 Cl  0  0
 17 18  1  0
  2  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 10 20  1  0
  9 10  1  0
  2  3  1  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  1  0
 20 21  1  6
  1  2  2  0
 21 22  1  0
 13 14  1  0
 21 23  1  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 20 24  1  0
 15 16  1  0
 24 25  2  0
  7  8  1  0
 24 26  1  0
 16 17  2  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
8.69897000433602

><pIC50 value against TTDR01266>
8.69897000433602

$$$$

          11280715092D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    4.6000   -0.6042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -0.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5000   -0.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4792   -2.5542    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4792   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -1.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750    0.1458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -3.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -0.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292    1.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3750    1.0333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0625   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 21  1  0     0  0
 12 20  1  0     0  0
 13  5  2  0     0  0
 14 22  1  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  2  1  0     0  0
 18  7  2  0     0  0
 19  7  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 19  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 15  2  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28 29  2  0     0  0
 29 25  1  0     0  0
 30 24  2  0     0  0
 31 28  1  0     0  0
 32 34  1  0     0  0
 33 36  1  0     0  0
 34 17  1  0     0  0
 35 26  1  0     0  0
 36 35  1  0     0  0
 37 31  1  0     0  0
 38 33  1  0     0  0
 39 32  1  0     0  0
 23 14  2  0     0  0
 12  4  1  0     0  0
 30 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.22184874961636

><pIC50 value against TTDR01266>
8.61978875828839

$$$$

          11280715062D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8 11  1  6     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13 10  2  0     0  0
  6 14  1  1     0  0
 15  2  2  0     0  0
 16  9  2  0     0  0
 17 12  2  0     0  0
 18 12  1  0     0  0
 19  9  1  0     0  0
 20 18  1  0     0  0
 21 14  1  0     0  0
 22 10  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 21  1  0     0  0
 26 21  1  0     0  0
 27 22  2  0     0  0
 28 27  1  0     0  0
  3 13  1  0     0  0
 23 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.3767507096021

><pIC50 value against TTDR01266>
7.92081875395237

$$$$

  SciTegic11161115462D

 38 41  0  0  0  0            999 V2000
   19.7446  -25.3378    0.0000 C   0  0
   19.0284  -25.7492    0.0000 C   0  0
   19.0267  -26.5706    0.0000 C   0  0
   19.7394  -26.9868    0.0000 N   0  0
   20.4556  -26.5754    0.0000 C   0  0
   20.4590  -25.7478    0.0000 C   0  0
   20.4590  -24.9251    0.0000 S   0  0
   20.8713  -24.2106    0.0000 O   0  0
   20.0463  -24.2108    0.0000 O   0  0
   21.1736  -25.3375    0.0000 C   0  0
   21.1724  -26.1648    0.0000 C   0  0
   21.8872  -26.5777    0.0000 C   0  0
   22.6037  -26.1644    0.0000 C   0  0
   22.6008  -25.3338    0.0000 C   0  0
   21.8854  -24.9247    0.0000 C   0  0
   23.3188  -26.5757    0.0000 O   0  0
   19.0301  -24.9255    0.0000 C   0  0
   19.0299  -24.1005    0.0000 O   0  0
   18.3157  -25.3381    0.0000 N   0  0
   17.6011  -24.9258    0.0000 O   0  0
   24.0326  -26.1621    0.0000 C   0  0
   24.7444  -26.5739    0.0000 C   0  0
   24.7367  -24.9239    0.0000 C   0  0
   24.0263  -25.3392    0.0000 C   0  0
   25.4539  -25.3332    0.0000 C   0  0
   25.4606  -26.1571    0.0000 C   0  0
   26.1657  -24.9160    0.0000 O   0  0
   19.7365  -27.8118    0.0000 C   0  0
   26.8828  -25.3238    0.0000 C   0  0
   27.5946  -24.9067    0.0000 F   0  0
   26.8882  -26.1488    0.0000 F   0  0
   27.5917  -25.7333    0.0000 F   0  0
   19.0205  -28.2218    0.0000 C   0  0
   18.3087  -27.8045    0.0000 C   0  0
   17.5932  -28.2138    0.0000 N   0  0
   17.5899  -29.0397    0.0000 C   0  0
   18.3079  -29.4546    0.0000 C   0  0
   19.0204  -29.0429    0.0000 C   0  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 10  7  1  0
 28 33  1  0
  7  1  1  0
 33 34  2  0
  1  2  1  0
 34 35  1  0
  1 17  1  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 17 18  2  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

          11280715232D 1   1.00000     0.00000     0

 33 33  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  6  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  8  2  0     0  0
 20  8  1  0     0  0
 21  7  1  0     0  0
 22  7  1  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 27 24  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30 26  1  0     0  0
 31 28  1  0     0  0
 32 27  2  0     0  0
 33 31  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.72124639904717

><pIC50 value against TTDR01266>
8.48148606012211

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    5.7042   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -6.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4000   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -8.3875    0.0000 I   0  0  0  0  0  0           0  0  0
    3.6125   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 20  1  0     0  0
 26 14  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDR01266>
7.76955107862173

$$$$

          11280715152D 1   1.00000     0.00000     0

 22 21  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  4  1  0     0  0
  3 11  1  1     0  0
 12  4  2  0     0  0
 13  7  2  0     0  0
 14  7  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  5  1  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 18  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDR01266>
5.39794000867204

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -0.2802   -2.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -3.8152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -2.5777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1488   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2802   -1.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9946   -1.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7775   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7276    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    0.8163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4842    0.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1149    1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6778    2.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0651    3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    3.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5839    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467    2.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDR01266>
7.09151498112135

$$$$

  SciTegic11161111432D

 41 44  0  0  0  0            999 V2000
   -2.0375   -5.3833    0.0000 O   0  0
   -1.2125   -5.3875    0.0000 S   0  0
   -1.6214   -4.6709    0.0000 O   0  0
   -1.2017   -6.2123    0.0000 C   0  0
   -1.8596   -6.7069    0.0000 C   0  0
   -1.5960   -7.4878    0.0000 C   0  0
   -0.7733   -7.4788    0.0000 C   0  0
   -0.5260   -6.6885    0.0000 S   0  0
   -0.2767   -8.1404    0.0000 C   0  0
    0.2137   -8.8005    0.0000 C   0  0
    0.6313   -9.5141    0.0000 C   0  0
    0.2262  -10.2307    0.0000 C   0  0
    0.6421  -10.9405    0.0000 C   0  0
    1.4686  -10.9356    0.0000 C   0  0
    1.8776  -10.2171    0.0000 C   0  0
    1.4562   -9.5053    0.0000 C   0  0
    1.8882  -11.6435    0.0000 C   0  0
   -0.5007   -4.9695    0.0000 N   0  0
    1.4839  -12.3627    0.0000 C   0  0
    1.9046  -13.0723    0.0000 C   0  0
    1.5003  -13.7915    0.0000 C   0  0
   -0.5068   -4.1445    0.0000 C   0  0  1  0  0  0
    0.2046   -3.7268    0.0000 C   0  0
    0.1985   -2.9018    0.0000 O   0  0
    0.9221   -4.1340    0.0000 N   0  0
    0.9282   -4.9589    0.0000 O   0  0
   -1.2243   -3.7373    0.0000 C   0  0
   -1.2304   -2.9123    0.0000 C   0  0
   -0.5207   -2.4973    0.0000 C   0  0
   -0.5265   -1.6731    0.0000 C   0  0
   -1.2445   -1.2651    0.0000 C   0  0
   -1.9583   -1.6873    0.0000 C   0  0
   -1.9490   -2.5102    0.0000 C   0  0
   -1.2517   -0.4401    0.0000 C   0  0
   -0.5409   -0.0214    0.0000 C   0  0
    0.1758   -0.4310    0.0000 C   0  0
    0.8862   -0.0130    0.0000 C   0  0
    0.8794    0.8129    0.0000 C   0  0
    0.1564    1.2189    0.0000 C   0  0
   -0.5510    0.7985    0.0000 C   0  0
   -1.9698   -0.0339    0.0000 O   0  0
 25 26  1  0
 11 16  2  0
 22 27  1  6
 14 17  1  0
 10 11  1  0
  7  9  1  0
  2 18  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  4  8  1  0
  2  4  1  0
  9 10  3  0
 17 19  1  0
 27 28  1  0
  2  1  2  0
 28 29  2  0
 19 20  1  0
 29 30  1  0
  3  2  2  0
 30 31  2  0
 20 21  1  0
 31 32  1  0
 11 12  1  0
 32 33  2  0
 33 28  1  0
 18 22  1  0
 31 34  1  0
 12 13  2  0
 34 35  1  0
 22 23  1  0
 35 36  2  0
 13 14  1  0
 36 37  1  0
 23 24  2  0
 37 38  2  0
 14 15  2  0
 38 39  1  0
 23 25  1  0
 39 40  2  0
 40 35  1  0
 15 16  1  0
 34 41  2  0
M  END

><pIC50 value against TTDC00104>
8.39794000867204

><pIC50 value against TTDR01266>
6.35654732351381

$$$$

          11280715122D 1   1.00000     0.00000     0

 36 38  0     0  0            999 V2000
    4.8500   -3.9167    0.0000 S   0  0  3  0  0  0           0  0  0
    9.8500   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -3.5042    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0167   -3.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    9.1292   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5667   -2.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8417   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1792   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7042   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -1.4292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.1292   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4292   -3.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4167   -1.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8417   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9875   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5625   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2542   -4.2917    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4167   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -5.5750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.4167   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 18  1  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  1  2  0     0  0
 17  1  2  0     0  0
 18 12  1  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 14  1  0     0  0
 23  7  1  0     0  0
 24 15  2  0     0  0
 25 15  1  0     0  0
 26 28  1  0     0  0
 27 22  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 26  1  0     0  0
 31 18  1  0     0  0
 32 27  1  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  2  0     0  0
 36 34  2  0     0  0
 26 29  2  0     0  0
 35 36  1  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.39794000867204

><pIC50 value against TTDR01266>
6.69897000433602

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    0.7583   -7.7666    0.0000 C   0  0
    0.7583   -8.5916    0.0000 C   0  0
    1.4703   -9.0000    0.0000 O   0  0
    2.1823   -8.5916    0.0000 C   0  0
    2.1823   -7.7666    0.0000 C   0  0
    1.4703   -7.3500    0.0000 C   0  0
    0.7309   -6.9639    0.0000 C   0  0
    0.0351   -7.4072    0.0000 N   0  0
    0.6950   -6.1397    0.0000 O   0  0
   -0.6967   -7.0261    0.0000 O   0  0
    2.1791   -6.9333    0.0000 S   0  0
    2.8968   -7.3402    0.0000 C   0  0
    2.5875   -6.2166    0.0000 O   0  0
    1.5916   -6.3458    0.0000 O   0  0
    2.8995   -8.1636    0.0000 C   0  0
    3.6163   -8.5704    0.0000 C   0  0
    4.3285   -8.1522    0.0000 C   0  0
    4.3194   -7.3230    0.0000 C   0  0
    3.6020   -6.9199    0.0000 C   0  0
    5.0467   -8.5582    0.0000 O   0  0
    5.7574   -8.1391    0.0000 C   0  0
    6.4756   -8.5451    0.0000 C   0  0
    7.1861   -8.1266    0.0000 C   0  0
    7.9009   -8.5382    0.0000 C   0  0
    7.9907   -9.3579    0.0000 N   0  0
    8.7978   -9.5289    0.0000 C   0  0
    9.2099   -8.8142    0.0000 N   0  0
    8.6575   -8.2016    0.0000 O   0  0
    9.0450  -10.3162    0.0000 C   0  0
    8.4853  -10.9230    0.0000 C   0  0
    8.7320  -11.7094    0.0000 C   0  0
    9.5382  -11.8893    0.0000 C   0  0
   10.0970  -11.2766    0.0000 C   0  0
    9.8472  -10.4926    0.0000 C   0  0
    9.7865  -12.6760    0.0000 O   0  0
   10.5921  -12.8542    0.0000 C   0  0
   10.8405  -13.6409    0.0000 F   0  0
   11.1491  -12.2457    0.0000 F   0  0
   11.3902  -13.0602    0.0000 F   0  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.38721614328026

><pIC50 value against TTDR01266>
6.74472749489669

$$$$

          11280715122D 1   1.00000     0.00000     0

 48 51  0     0  0            999 V2000
    4.7917   -3.1042    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -3.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -3.0917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4500   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -5.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -3.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    0.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3417    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28  9  1  0     0  0
 29 14  1  0     0  0
 30 16  1  0     0  0
 31 26  2  0     0  0
 32 26  1  0     0  0
 33 27  2  0     0  0
 34 27  1  0     0  0
 35 28  1  0     0  0
 36 37  1  0     0  0
 37 39  1  0     0  0
 38 35  1  0     0  0
 39 38  1  0     0  0
 40 29  2  0     0  0
 41 36  1  0     0  0
 42 40  1  0     0  0
 43 33  1  0     0  0
 44 34  2  0     0  0
 45 31  1  0     0  0
 46 32  2  0     0  0
 47 44  1  0     0  0
 48 46  1  0     0  0
 48 45  2  0     0  0
 16  7  1  0     0  0
 47 43  2  0     0  0
 42 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.1249387366083

><pIC50 value against TTDR01266>
8.22184874961636

$$$$

  CDK    5/12/10,14:52

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.7819   -0.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7807   -1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -2.1194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2120   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2091   -0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4938   -0.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4913    0.3586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2045    0.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0708    1.0792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6875    0.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9181    0.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6308    0.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6288    1.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9081    2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1983    1.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3415    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0578    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673   -0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0671    0.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3530   -0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6384   -0.4671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0591    0.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7745    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4882    0.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4820    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2050    0.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2096   -0.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 17  1  0  0  0  0 
 12 13  2  0  0  0  0 
 24 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.88605664769316

><pIC50 value against TTDR01266>
5.72124639904717

$$$$

          11280715232D 1   1.00000     0.00000     0

 22 21  0     0  0            999 V2000
    3.9125   -1.9250    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9292   -2.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6417   -3.1292    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2000   -1.5375    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6667   -3.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5000   -1.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6042   -1.5042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3542   -2.5167    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2375   -3.1625    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4917   -2.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3375   -2.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0792   -3.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.3792   -1.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5542   -4.7250    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0500   -4.3292    0.0000 F   0  0  0  0  0  0           0  0  0
    1.0792   -0.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3792    0.0958    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9  4  2  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  7  2  0     0  0
 18  5  1  0     0  0
 19  5  1  0     0  0
 20  5  1  0     0  0
 21  7  1  0     0  0
 22 21  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.1249387366083

><pIC50 value against TTDR01266>
7.09691001300806

$$$$

          11280715202D 1   1.00000     0.00000     0

 50 53  0     1  0            999 V2000
    0.8792   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0250   -8.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3542   -4.9667    0.0000 C   0  0  1  0  0  0           0  0  0
    0.3542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.6667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5167   -4.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4375   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.6667    0.0000 C   0  0  2  0  0  0           0  0  0
    2.9542   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8792   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583   -7.1000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -2.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8792   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3542   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542   -3.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5500   -5.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4375   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6833   -5.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2000   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4292   -7.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5667   -8.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4167   -8.6292    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8500   -6.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -7.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5458   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -4.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -4.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833   -8.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4708   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1625   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -8.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5 17  1  0     0  0
  6 11  1  0     0  0
  7 20  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11 16  1  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14 10  1  0     0  0
 15 43  1  0     0  0
 16 31  1  0     0  0
 17 45  1  0     0  0
 18  1  2  0     0  0
  4 19  1  6     0  0
 20 14  1  0     0  0
 21  5  2  0     0  0
 22 41  1  0     0  0
 23  7  2  0     0  0
 24 10  2  0     0  0
 25 12  2  0     0  0
 26 12  1  0     0  0
 27  3  1  0     0  0
 28  3  1  0     0  0
 29  3  1  0     0  0
 30 33  1  0     0  0
 31 34  2  0     0  0
 32 19  1  0     0  0
 33 32  2  0     0  0
 34 32  1  0     0  0
 35 26  1  0     0  0
 36  9  1  0     0  0
 37  9  1  0     0  0
 38  6  2  0     0  0
 39 11  2  0     0  0
  8 40  1  1     0  0
 41 37  1  0     0  0
 42 36  1  0     0  0
 43 49  1  0     0  0
 13 44  1  1     0  0
 45 46  1  0     0  0
 46 40  1  0     0  0
 47 39  1  0     0  0
 48 47  2  0     0  0
 49 50  1  0     0  0
 50 44  1  0     0  0
 16 30  2  0     0  0
 15  5  1  0     0  0
 22 42  1  0     0  0
 48 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.15490195998574

><pIC50 value against TTDR01266>
6.17263072694618

$$$$

          11280714592D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    5.2667   -5.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -5.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8542   -7.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9667   -6.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3125   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8542   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.0792    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  6  1  0     0  0
  5 12  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12 24  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  2  1  0     0  0
 16 26  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24 32  2  0     0  0
 25 31  1  0     0  0
 26 29  1  0     0  0
 27 18  1  0     0  0
 28  9  1  0     0  0
 29 23  2  0     0  0
 30 22  1  0     0  0
 31 27  2  0     0  0
 32 27  1  0     0  0
 33 15  2  0     0  0
 34 15  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 30 26  2  0     0  0
 25 12  2  0     0  0
 36 37  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDR01266>
7.63827216398241

$$$$

  SciTegic11161115462D

 31 33  0  0  0  0            999 V2000
   14.7405  -15.4711    0.0000 C   0  0
   14.0243  -15.8826    0.0000 C   0  0
   14.0225  -16.7040    0.0000 C   0  0
   14.7352  -17.1202    0.0000 N   0  0
   15.4514  -16.7087    0.0000 C   0  0
   15.4549  -15.8811    0.0000 C   0  0
   15.4548  -15.0585    0.0000 S   0  0
   15.8672  -14.3439    0.0000 O   0  0
   15.0422  -14.3441    0.0000 O   0  0
   16.1694  -15.4708    0.0000 C   0  0
   16.1682  -16.2982    0.0000 C   0  0
   16.8831  -16.7110    0.0000 C   0  0
   17.5995  -16.2977    0.0000 C   0  0
   17.5966  -15.4672    0.0000 C   0  0
   16.8813  -15.0580    0.0000 C   0  0
   18.3146  -16.7091    0.0000 O   0  0
   14.0259  -15.0588    0.0000 C   0  0
   14.0257  -14.2338    0.0000 O   0  0
   13.3115  -15.4715    0.0000 N   0  0
   12.5969  -15.0591    0.0000 O   0  0
   19.0284  -16.2954    0.0000 C   0  0
   19.7402  -16.7073    0.0000 C   0  0
   20.4535  -16.2943    0.0000 C   0  0
   20.4527  -15.4684    0.0000 C   0  0
   19.7325  -15.0572    0.0000 C   0  0
   19.0222  -15.4725    0.0000 C   0  0
   14.7323  -17.9452    0.0000 C   0  0
   15.4451  -18.3561    0.0000 C   0  0
   16.1580  -18.7713    0.0000 C   0  0
   21.1660  -15.0539    0.0000 O   0  0
   21.8816  -15.4643    0.0000 C   0  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  5  6  1  0
 23 24  2  0
 12 13  2  0
 24 25  1  0
  8  7  2  0
 25 26  2  0
 26 21  1  0
 13 14  1  0
  4 27  1  0
  7  9  2  0
 27 28  1  0
 14 15  2  0
 28 29  3  0
 15 10  1  0
 24 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDR01266>
8

$$$$

  SciTegic01161211243D

 27 28  0  0  0  0            999 V2000
   -3.1961   -9.3453    0.0000 C   0  0
   -3.1974  -10.1729    0.0000 C   0  0
   -2.4844  -10.5857    0.0000 C   0  0
   -1.7651  -10.1724    0.0000 C   0  0
   -1.7682   -9.3413    0.0000 C   0  0
   -2.4864   -8.9324    0.0000 C   0  0
   -2.4854  -11.4059    0.0000 C   0  0
   -3.2023  -11.8165    0.0000 C   0  0
   -3.2039  -12.6408    0.0000 C   0  0
   -2.4896  -13.0553    0.0000 C   0  0
   -1.7721  -12.6395    0.0000 C   0  0
   -1.7739  -11.8167    0.0000 C   0  0
   -2.4903   -8.1075    0.0000 S   0  0
   -2.4979   -7.2783    0.0000 N   0  0
   -1.6653   -8.1017    0.0000 O   0  0
   -3.3153   -8.1175    0.0000 O   0  0
   -1.7873   -6.8592    0.0000 C   0  0
   -1.0691   -7.2652    0.0000 C   0  0
   -0.3584   -6.8461    0.0000 N   0  0
   -1.0615   -8.0901    0.0000 O   0  0
    0.3598   -7.2520    0.0000 O   0  0
   -3.2161   -6.8723    0.0000 O   0  0
   -3.2236   -6.0474    0.0000 C   0  0
   -3.9419   -5.6414    0.0000 C   0  0
   -2.5130   -5.6283    0.0000 C   0  0
   -2.4899  -13.8803    0.0000 S   0  0
   -3.2045  -14.2926    0.0000 C   0  0
  6 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDR01266>
7.43179827593301

$$$$

          11280715122D 1   1.00000     0.00000     0

 53 58  0     0  0            999 V2000
    4.7917   -2.9375    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -2.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -2.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.6542   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -5.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1667   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6625   -4.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -2.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -3.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7542    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8000   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9292    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9792    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  6  1  0     0  0
  6 11  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  5  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20 25  2  0     0  0
 21  7  2  0     0  0
 22  6  1  0     0  0
 23 13  2  0     0  0
 24  7  1  0     0  0
 25 30  1  0     0  0
 26  1  1  0     0  0
 27 29  2  0     0  0
 28 13  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
 33 18  1  0     0  0
 34 30  2  0     0  0
 35 32  1  0     0  0
 36 14  1  0     0  0
 37 20  1  0     0  0
 38 16  1  0     0  0
 39 27  1  0     0  0
 40 33  1  0     0  0
 41 33  2  0     0  0
 42 35  1  0     0  0
 43 35  2  0     0  0
 44 36  2  0     0  0
 45 37  2  0     0  0
 46 44  1  0     0  0
 47 39  2  0     0  0
 48 43  1  0     0  0
 49 42  2  0     0  0
 50 41  1  0     0  0
 51 40  2  0     0  0
 52 48  2  0     0  0
 53 50  2  0     0  0
 53 51  1  0     0  0
 27 20  1  0     0  0
 16  8  1  0     0  0
 52 49  1  0     0  0
 47 45  1  0     0  0
 46 38  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDR01266>
7.46852108295774

$$$$

  SciTegic08041117222D

 33 35  0  0  0  0            999 V2000
   24.2875  -24.5292    0.0000 S   0  0
   24.6944  -23.8115    0.0000 O   0  0
   23.8694  -23.8179    0.0000 O   0  0
   23.5787  -24.9458    0.0000 C   0  0
   22.8667  -25.3625    0.0000 C   0  0
   22.8667  -26.1875    0.0000 C   0  0
   23.5787  -26.5958    0.0000 O   0  0
   24.2907  -26.1875    0.0000 C   0  0
   24.2907  -25.3625    0.0000 C   0  0
   22.8583  -24.5333    0.0000 C   0  0
   25.0052  -24.9361    0.0000 C   0  0
   25.0078  -25.7594    0.0000 C   0  0
   25.7247  -26.1662    0.0000 C   0  0
   26.4369  -25.7481    0.0000 C   0  0
   26.4277  -24.9189    0.0000 C   0  0
   25.7103  -24.5158    0.0000 C   0  0
   22.8554  -23.7083    0.0000 O   0  0
   22.1453  -24.9484    0.0000 N   0  0
   21.4294  -24.5384    0.0000 O   0  0
   27.1551  -26.1540    0.0000 O   0  0
   27.8658  -25.7350    0.0000 C   0  0
   28.5840  -26.1410    0.0000 C   0  0
   29.2946  -25.7219    0.0000 C   0  0
   30.0129  -26.1279    0.0000 C   0  0
   30.7235  -25.7088    0.0000 O   0  0
   31.4417  -26.1148    0.0000 C   0  0
   31.4464  -26.9386    0.0000 C   0  0
   32.1638  -27.3444    0.0000 C   0  0
   32.8755  -26.9253    0.0000 C   0  0
   32.8652  -26.0961    0.0000 C   0  0
   32.1473  -25.6940    0.0000 C   0  0
   33.5942  -27.3303    0.0000 O   0  0
   33.6029  -28.1553    0.0000 C   0  0
 16 11  1  0
  8  9  1  0
 10 17  2  0
  9  4  1  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 32 33  1  0
M  END

><pIC50 value against TTDC00104>
8.18045606445813

><pIC50 value against TTDR01266>
7.17392519729917

$$$$

          11280715112D 1   1.00000     0.00000     0

 50 54  0     1  0            999 V2000
    2.4250   -0.3792    0.0000 P   0  0  3  0  0  0           0  0  0
    1.0000   -0.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7167   -0.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4125   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2792   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542   -0.3750    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0000   -0.7750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.7125   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7167   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -1.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4333   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6417   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4292   -0.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1458   -0.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500    0.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -1.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6042   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -2.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2833   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2958    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 12 15  1  1     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27  9  1  0     0  0
 28 25  1  0     0  0
 29 33  1  0     0  0
 30 27  1  0     0  0
 31 14  1  0     0  0
 32 16  1  0     0  0
 33 30  1  0     0  0
 34 26  2  0     0  0
 35 26  1  0     0  0
 36 28  1  0     0  0
 37 28  2  0     0  0
 38 29  2  0     0  0
 39 29  1  0     0  0
 40 31  2  0     0  0
 41 40  1  0     0  0
 42 37  1  0     0  0
 43 36  2  0     0  0
 44 35  2  0     0  0
 45 38  1  0     0  0
 46 39  2  0     0  0
 47 34  1  0     0  0
 48 46  1  0     0  0
 49 42  2  0     0  0
 50 44  1  0     0  0
 50 47  2  0     0  0
 48 45  2  0     0  0
 16  7  1  0     0  0
 49 43  1  0     0  0
 41 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDR01266>
8.60205999132796

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    8.7750   -3.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0167   -0.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875   -0.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9042   -3.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6125   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -2.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7667   -2.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6292   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2000   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -2.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250   -1.5292    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4750   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4875   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1792   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -2.0875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  4  1  0     0  0
  4  7  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8  6  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  7  2  0     0  0
 17 14  2  0     0  0
 18 14  1  0     0  0
 19 20  1  0     0  0
 20 18  2  0     0  0
 21 17  1  0     0  0
 22 19  1  0     0  0
  8 23  1  1     0  0
 24 13  2  0     0  0
 25 13  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
  8 29  1  6     0  0
 27 28  2  0     0  0
  2  9  2  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.46852108295774

><pIC50 value against TTDR01266>
6.45593195564972

$$$$

          11280715062D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    5.0542   -2.4750    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5750   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -2.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -4.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -2.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6750   -4.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -2.7792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0042   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417   -1.8667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4875   -2.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6667   -2.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5292   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9667   -2.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9500   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -1.5667    0.0000 C   0  0  3  0  0  0           0  0  0
    8.1917   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 12  1  0     0  0
  4  2  1  0     0  0
  5  7  1  0     0  0
  6  8  1  0     0  0
  7  1  1  0     0  0
  8  3  2  0     0  0
  9  4  1  0     0  0
 10  9  1  0     0  0
 11  3  1  0     0  0
  9 12  1  6     0  0
 13 11  2  0     0  0
  1 14  1  1     0  0
 15  2  2  0     0  0
 16  5  2  0     0  0
 17 10  2  0     0  0
 18  5  1  0     0  0
 19 10  1  0     0  0
  7 20  1  6     0  0
 21 18  1  0     0  0
 22 11  1  0     0  0
 23 14  1  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 13  6  1  0     0  0
 29 24  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.05060999335509

><pIC50 value against TTDR01266>
9.38721614328026

$$$$

          11280715002D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.5667   -7.1792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0417   -6.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1292   -5.0667    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5167   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -7.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -6.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2625   -7.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6125   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542   -5.3667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.0417   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -4.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4750   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9917   -6.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -8.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -5.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6542   -8.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1750   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  1  2  0     0  0
  8  1  2  0     0  0
  9 17  2  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15  6  2  0     0  0
 16  6  1  0     0  0
 17 22  1  0     0  0
 18 21  2  0     0  0
 19 11  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 16  2  0     0  0
 24 15  1  0     0  0
 25 14  1  0     0  0
 26 20  1  0     0  0
 27 26  1  0     0  0
 24 20  2  0     0  0
  9 18  1  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDR01266>
7.69897000433602

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.7131  -24.7734    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4276  -25.1859    0.0000 C   0  0  1  0  0  0           0  0  0
   13.7131  -23.9484    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4276  -26.0110    0.0000 C   0  0  3  0  0  0           0  0  0
   15.1421  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7131  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1421  -24.7734    0.0000 N   0  0  3  0  0  0           0  0  0
   12.9987  -25.1859    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2841  -24.7734    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1421  -23.9484    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8565  -25.1859    0.0000 S   0  0  3  0  0  0           0  0  0
   16.5645  -25.5939    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5625  -26.4120    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2696  -26.8199    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9778  -26.4107    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9745  -25.5894    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2669  -25.1853    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4443  -25.9006    0.0000 O   0  0  0  0  0  0           0  0  0
   16.2756  -24.4753    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8565  -23.5359    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5694  -23.9534    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2835  -23.5415    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2839  -22.7156    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5644  -22.3032    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8533  -22.7175    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6933  -26.8217    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6950  -27.6467    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9978  -22.3021    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  2  0     0  0
  1  8  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  8  9  1  0     0  0
 11 18  2  0     0  0
  4  5  1  0     0  0
 11 19  2  0     0  0
  7 10  1  0     0  0
 10 20  1  0     0  0
  1  3  2  0     0  0
 20 21  2  0     0  0
  7 11  1  0     0  0
 21 22  1  0     0  0
  4  6  1  0     0  0
 22 23  2  0     0  0
 11 12  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 12 13  2  0     0  0
 15 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDR01266>
9.04575749056067

$$$$

          11280715192D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    8.1167   -4.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    6.8167   -3.3167    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3625   -1.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6625   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -4.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5250   -2.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2292   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9542   -3.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.3042    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1125   -3.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -4.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -4.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.5292    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.8417   -5.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  7  1  0     0  0
  4  6  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  4  2  0     0  0
  8  2  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  1  1  0     0  0
 14  9  1  0     0  0
 15 10  1  0     0  0
 16  8  2  0     0  0
 17 14  1  0     0  0
 18 14  2  0     0  0
 19 22  2  0     0  0
  2 20  1  0     0  0
  2 21  1  0     0  0
 22 18  1  0     0  0
 23 17  2  0     0  0
 24 19  1  0     0  0
 25 13  1  0     0  0
 26 13  2  0     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 27  2  0     0  0
 28 29  1  0     0  0
  3  9  2  0     0  0
 19 23  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.09691001300806

><pIC50 value against TTDR01266>
6.31875876262441

$$$$

  SciTegic08041117222D

 37 39  0  0  0  0            999 V2000
   22.7917   -3.7083    0.0000 S   0  0
   23.1986   -2.9907    0.0000 O   0  0
   22.3736   -2.9971    0.0000 O   0  0
   22.0829   -4.1250    0.0000 C   0  0
   21.3708   -4.5417    0.0000 C   0  0
   21.3708   -5.3667    0.0000 C   0  0
   22.0829   -5.7750    0.0000 O   0  0
   22.7949   -5.3667    0.0000 C   0  0
   22.7949   -4.5417    0.0000 C   0  0
   21.3625   -3.7125    0.0000 C   0  0
   23.5093   -4.1152    0.0000 C   0  0
   23.5120   -4.9386    0.0000 C   0  0
   24.2288   -5.3454    0.0000 C   0  0
   24.9410   -4.9273    0.0000 C   0  0
   24.9319   -4.0980    0.0000 C   0  0
   24.2145   -3.6950    0.0000 C   0  0
   21.3596   -2.8875    0.0000 O   0  0
   20.6495   -4.1275    0.0000 N   0  0
   19.9336   -3.7176    0.0000 O   0  0
   25.6593   -5.3332    0.0000 O   0  0
   26.3699   -4.9142    0.0000 C   0  0
   27.0881   -5.3201    0.0000 C   0  0
   27.7988   -4.9011    0.0000 C   0  0
   28.5170   -5.3070    0.0000 N   0  0
   29.2277   -4.8880    0.0000 C   0  0
   29.9459   -5.2939    0.0000 C   0  0
   29.2201   -4.0630    0.0000 O   0  0
   29.9506   -6.1177    0.0000 C   0  0
   30.6680   -6.5236    0.0000 C   0  0
   31.3796   -6.1045    0.0000 C   0  0
   31.3694   -5.2753    0.0000 C   0  0
   30.6515   -4.8732    0.0000 C   0  0
   32.0984   -6.5095    0.0000 O   0  0
   32.1070   -7.3345    0.0000 C   0  0
   31.3969   -7.7544    0.0000 F   0  0
   32.8258   -7.7394    0.0000 F   0  0
   32.1000   -8.1583    0.0000 F   0  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 25 27  2  0
  5  4  1  0
 26 28  2  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  7  8  1  0
 31 32  2  0
 32 26  1  0
 15 16  2  0
 30 33  1  0
 16 11  1  0
 33 34  1  0
  8  9  1  0
 34 35  1  0
 10 17  2  0
 34 36  1  0
  9  4  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00104>
6.44369749923271

><pIC50 value against TTDR01266>
6.85387196432176

$$$$

          11280714442D 1   1.00000     0.00000     0

 26 27  0     1  0            999 V2000
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -4.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7167   -4.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2542   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6 10  1  0     0  0
  3  7  1  6     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  5  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  6  1  0     0  0
 17  9  1  0     0  0
 18  9  2  0     0  0
 19 20  2  0     0  0
 20 18  1  0     0  0
 21 17  2  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 16  1  0     0  0
 25 16  1  0     0  0
 26 23  1  0     0  0
 19 21  1  0     0  0
  6  5  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDR01266>
8.43179827593301

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    9.1221  -17.4232    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8331  -17.0047    0.0000 C   0  0  1  0  0  0           0  0  0
    9.8261  -16.1797    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5371  -15.7613    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1082  -15.7732    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042  -17.0167    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6875  -16.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9951  -17.7331    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8149  -16.3012    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6892  -15.7720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9734  -15.3596    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2568  -15.7740    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2606  -16.6052    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9770  -17.0139    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5412  -15.3634    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5414  -14.5383    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8267  -14.1278    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1123  -14.5422    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1172  -15.3715    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8325  -15.7783    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5510  -17.4112    0.0000 P   0  0  3  0  0  0           0  0  0
   11.1333  -17.9917    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0499  -16.7542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0550  -18.0705    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3962  -14.1326    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  6  7  1  0     0  0
 13 14  2  0     0  0
 14  7  1  0     0  0
  3  4  1  0     0  0
 12 15  1  0     0  0
  6  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  2  0     0  0
 17 18  2  0     0  0
  3  5  1  0     0  0
 18 19  1  0     0  0
  7 10  2  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  2  3  1  1     0  0
  2 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  1  6  1  0     0  0
 21 23  1  0     0  0
 11 12  2  0     0  0
 21 24  1  0     0  0
  1  2  1  0     0  0
 18 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.63827216398241

><pIC50 value against TTDR01266>
9.4089353929735

$$$$

          11280715482D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
   -1.0708   -0.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.9292   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2000   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8958   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -1.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.9042   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1333   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0750   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.0750   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7000   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9125   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5458   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1625   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958   -2.4167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.9875   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5458   -2.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4542   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3292   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3083   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  2  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8 13  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 28  1  0     0  0
 14  1  2  0     0  0
 15  1  2  0     0  0
 16  8  2  0     0  0
 17  7  1  0     0  0
 18 10  2  0     0  0
 19 27  1  0     0  0
 20 19  1  0     0  0
 21 11  2  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 17  2  0     0  0
  9 25  1  1     0  0
 26 22  1  0     0  0
 27 23  2  0     0  0
 28 34  1  0     0  0
 29 20  2  0     0  0
 30 20  1  0     0  0
 31  3  1  0     0  0
 32 10  1  0     0  0
 33 11  1  0     0  0
 34 30  2  0     0  0
 35 29  1  0     0  0
 36 18  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 36  1  0     0  0
 19 26  2  0     0  0
 28 35  2  0     0  0
  7  4  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.75448733218585

><pIC50 value against TTDR01266>
7.0268721464003

$$$$

          11280715432D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -1.7958    1.2250    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.2833    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1125    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    2.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4333    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1000    0.6708    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4375   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -3.5417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9667   -4.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3708    0.5208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8167   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -0.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6208    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2500    1.5208    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4958    1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5958    0.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9000    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0375   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5625    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0625    1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3625    2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6708    2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    2.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7 14  1  0     0  0
  8  7  2  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12 11  1  0     0  0
 13  2  2  0     0  0
 14 21  1  0     0  0
 15  3  2  0     0  0
 16  5  2  0     0  0
 17  1  1  0     0  0
 18  6  1  0     0  0
 19 24  1  0     0  0
 20 25  1  0     0  0
 21 26  2  0     0  0
 22 10  1  0     0  0
 23 19  1  0     0  0
 24 30  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29 27  1  0     0  0
 30 28  2  0     0  0
 31 32  1  0     0  0
 32 17  1  0     0  0
 33 31  1  0     0  0
 34 33  1  0     0  0
  5  6  1  0     0  0
 24 29  2  0     0  0
 14 20  2  0     0  0
 12  9  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.67778070526608

><pIC50 value against TTDR01266>
7.50863830616573

$$$$

  CDK    5/12/10,14:52

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7527   -7.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7516   -8.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4664   -8.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1828   -8.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1800   -7.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4646   -7.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4621   -6.3372    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1754   -5.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0417   -5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6583   -6.5458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8889   -6.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6017   -5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5997   -5.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8789   -4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1691   -5.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -7.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3238   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240   -8.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6092   -7.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3110   -4.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0276   -5.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7398   -4.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7366   -3.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0154   -3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3061   -3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.29242982390206

><pIC50 value against TTDR01266>
6.53760200210104

$$$$

  SciTegic11161115462D

 29 32  0  0  0  0            999 V2000
   18.5458    1.4248    0.0000 C   0  0
   17.8296    1.0134    0.0000 C   0  0
   17.8279    0.1919    0.0000 C   0  0
   18.5406   -0.2243    0.0000 N   0  0
   19.2569    0.1871    0.0000 C   0  0
   19.2603    1.0148    0.0000 C   0  0
   19.2603    1.8375    0.0000 S   0  0
   19.6726    2.5521    0.0000 O   0  0
   18.8475    2.5519    0.0000 O   0  0
   19.9749    1.4251    0.0000 C   0  0
   19.9737    0.5977    0.0000 C   0  0
   20.6886    0.1848    0.0000 C   0  0
   21.4051    0.5981    0.0000 C   0  0
   21.4022    1.4288    0.0000 C   0  0
   20.6868    1.8379    0.0000 C   0  0
   22.1203    0.1868    0.0000 O   0  0
   17.8313    1.8371    0.0000 C   0  0
   17.8311    2.6622    0.0000 O   0  0
   17.1168    1.4245    0.0000 N   0  0
   16.4022    1.8368    0.0000 O   0  0
   22.8341    0.6004    0.0000 C   0  0
   23.5459    0.1886    0.0000 C   0  0
   23.5382    1.8387    0.0000 C   0  0
   22.8278    1.4234    0.0000 C   0  0
   24.2585    1.4275    0.0000 C   0  0
   24.2622    0.6054    0.0000 C   0  0
   25.0450    0.3549    0.0000 O   0  0
   25.5254    1.0222    0.0000 C   0  0
   25.0390    1.6849    0.0000 O   0  0
 15 10  1  0
 13 16  1  0
 10  7  1  0
  7  1  1  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
  7  9  2  0
 14 15  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END

><pIC50 value against TTDC00104>
9.39794000867204

><pIC50 value against TTDR01266>
8.61978875828839

$$$$

          11280714522D 1   1.00000     0.00000     0

 44 47  0     1  0            999 V2000
    4.9417   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    0.3375    0.0000 C   0  0  1  0  0  0           0  0  0
    0.6542    0.3375    0.0000 P   0  0  3  0  0  0           0  0  0
    6.0542   -2.0375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5167    0.3375    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1958    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.0750    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9417    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    0.3500    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0583    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9083    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917    1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667    1.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -0.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9417    1.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9208    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -0.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1958    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4833    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042    1.5750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.6208    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0875   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5125   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9417   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3458    1.5833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  2  1  0     0  0
  4 13  1  0     0  0
  5  8  1  0     0  0
  6  9  1  0     0  0
  7 14  1  0     0  0
  8  1  2  0     0  0
  9 12  1  6     0  0
 10  9  1  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13  3  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16  4  1  0     0  0
 17 11  2  0     0  0
 18  7  2  0     0  0
  3 19  1  1     0  0
 20  4  2  0     0  0
 21  2  2  0     0  0
 22 10  2  0     0  0
 23 25  2  0     0  0
 24 10  1  0     0  0
 25 27  1  0     0  0
 26  4  1  0     0  0
 27 14  2  0     0  0
 28 11  1  0     0  0
 29 19  1  0     0  0
 30 18  1  0     0  0
 31 17  1  0     0  0
 32 24  1  0     0  0
 33 23  1  0     0  0
 34 32  1  0     0  0
 35 38  1  0     0  0
 36 29  1  0     0  0
 37 29  1  0     0  0
 38 39  1  0     0  0
 39 34  1  0     0  0
 40 28  2  0     0  0
 41 35  1  0     0  0
 42 30  2  0     0  0
 43 40  1  0     0  0
 44 33  2  0     0  0
  5 17  1  0     0  0
 43 31  2  0     0  0
 23 18  1  0     0  0
 44 42  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDR01266>
6.99139982823808

$$$$

  SciTegic11161115462D

 35 37  0  0  0  0            999 V2000
   -3.4470  -20.5461    0.0000 C   0  0
   -4.1632  -20.9576    0.0000 C   0  0
   -4.1650  -21.7790    0.0000 C   0  0
   -3.4523  -22.1952    0.0000 N   0  0
   -2.7361  -21.7837    0.0000 C   0  0
   -2.7326  -20.9561    0.0000 C   0  0
   -2.7327  -20.1335    0.0000 S   0  0
   -2.3203  -19.4189    0.0000 O   0  0
   -3.1453  -19.4191    0.0000 O   0  0
   -2.0181  -20.5458    0.0000 C   0  0
   -2.0193  -21.3732    0.0000 C   0  0
   -1.3044  -21.7860    0.0000 C   0  0
   -0.5880  -21.3727    0.0000 C   0  0
   -0.5909  -20.5422    0.0000 C   0  0
   -1.3062  -20.1330    0.0000 C   0  0
    0.1271  -21.7841    0.0000 O   0  0
   -4.1616  -20.1338    0.0000 C   0  0
   -4.1618  -19.3088    0.0000 O   0  0
   -4.8760  -20.5465    0.0000 N   0  0
   -5.5906  -20.1341    0.0000 O   0  0
    0.8409  -21.3704    0.0000 C   0  0
    1.5527  -21.7823    0.0000 C   0  0
    1.5450  -20.1322    0.0000 C   0  0
    0.8347  -20.5475    0.0000 C   0  0
    2.2622  -20.5415    0.0000 C   0  0
    2.2689  -21.3654    0.0000 C   0  0
    2.9740  -20.1244    0.0000 S   0  0
   -3.4552  -23.0202    0.0000 C   0  0
   -2.7422  -23.4352    0.0000 C   0  0
   -2.7451  -24.2602    0.0000 O   0  0
   -2.0321  -24.6752    0.0000 C   0  0
    3.6911  -20.5322    0.0000 C   0  0
    4.4029  -20.1150    0.0000 F   0  0
    3.6966  -21.3571    0.0000 F   0  0
    4.4000  -20.9417    0.0000 F   0  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
 30 31  1  0
 13 16  1  0
 27 32  1  0
 10  7  1  0
 32 33  1  0
  7  1  1  0
 32 34  1  0
  1  2  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
9.69897000433602

><pIC50 value against TTDR01266>
8.72124639904717

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 33  0     0  0            999 V2000
   -0.5833   -1.2167    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.0458   -1.5917    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.9583   -2.1792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4208   -2.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0833   -0.8792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.9250    0.9208    0.0000 N   0  3  0  0  0  0           0  0  0
   -1.4250   -3.1542    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6708   -0.9792    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0250   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4750   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4250    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0875   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2375   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -1.8042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.5250   -1.3417    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8833    1.5208    0.0000 O   0  5  0  0  0  0           0  0  0
   -1.4708    0.6708    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5208   -1.9667    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3958   -2.4042    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.8625   -2.7667    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.9833   -2.3417    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6333   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0458    0.0833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -3.5542    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.4375   -3.7042    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.9208   -3.5417    0.0000 F   0  0  0  0  0  0           0  0  0
   -1.8750   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625    0.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9  5  1  0     0  0
 10  8  1  0     0  0
 11  9  1  0     0  0
 12 11  1  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  2  1  0     0  0
 16  2  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22  4  1  0     0  0
 23 10  2  0     0  0
 24 10  1  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28  8  1  0     0  0
 29 24  1  0     0  0
 30 11  2  0     0  0
 31 12  2  0     0  0
 32 30  1  0     0  0
 33 32  2  0     0  0
 33 31  1  0     0  0
M  CHG  2   6   1  17  -1
M  END

><pIC50 value against TTDC00104>
8.53760200210104

><pIC50 value against TTDR01266>
8.29242982390206

$$$$

          11280714592D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.2167   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -7.0250    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7000   -8.8250    0.0000 N   0  3  0  0  0  0           0  0  0
    7.2542   -4.3167    0.0000 N   0  3  0  0  0  0           0  0  0
    5.7000   -7.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -8.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -6.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7000   -6.4250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1375   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6625   -6.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -7.3167    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -9.1250    0.0000 O   0  5  0  0  0  0           0  0  0
    7.7750   -4.6250    0.0000 O   0  5  0  0  0  0           0  0  0
    6.7292   -6.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -9.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -3.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -7.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -6.4250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1750   -7.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -5.5250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1792   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6250   -5.2250    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4 12  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  9  1  0     0  0
  9  5  1  0     0  0
 10 11  1  0     0  0
 11  8  1  0     0  0
 12 25  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  4  1  0     0  0
 16  2  2  0     0  0
 17  3  2  0     0  0
 18  4  2  0     0  0
 19  5  2  0     0  0
 20 10  2  0     0  0
 21  7  2  0     0  0
 22 10  1  0     0  0
 23  8  1  0     0  0
 24 27  1  0     0  0
 25 28  2  0     0  0
 26 23  1  0     0  0
 27 26  2  0     0  0
 28 26  1  0     0  0
 29 22  1  0     0  0
 19 21  1  0     0  0
 24 12  2  0     0  0
M  CHG  6   2   1   3   1   4   1  13  -1  14  -1  15  -1
M  END

><pIC50 value against TTDC00104>
7.92081875395237

><pIC50 value against TTDR01266>
8

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    0.2012  -24.9107    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9122  -24.4922    0.0000 C   0  0  1  0  0  0           0  0  0
    0.9053  -23.6672    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6163  -23.2488    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1874  -23.2607    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6301  -24.8987    0.0000 P   0  0  3  0  0  0           0  0  0
    2.2125  -25.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1291  -24.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1341  -25.5580    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5167  -24.5042    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.2333  -24.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9257  -25.2206    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1060  -23.7887    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2317  -23.2595    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9475  -22.8471    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6640  -23.2615    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6603  -24.0927    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9439  -24.5014    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3796  -22.8509    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3795  -22.0217    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0942  -21.6111    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8085  -22.0256    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8037  -22.8548    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0884  -23.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0960  -20.7861    0.0000 Cl  0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.52287874528034

><pIC50 value against TTDR01266>
8.88605664769316

$$$$

  CDK    5/12/10,14:52

 29 31  0  0  0  0  0  0  0  0999 V2000
   10.5486   -1.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5474   -2.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2622   -3.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9787   -2.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9758   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2604   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580   -0.6330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9712   -0.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8375    0.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542   -0.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6848   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3975   -0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955    0.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6748    1.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9650    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8340   -1.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1196   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4051   -1.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1198   -2.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6907   -1.8715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1069    1.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8234    0.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5356    1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5325    1.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8112    2.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1020    1.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8338   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2446    2.2697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9614    1.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 13 21  1  0  0  0  0 
 12 13  2  0  0  0  0 
 16 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.15490195998574

><pIC50 value against TTDR01266>
7.26760624017703

$$$$

          11280715152D 1   1.00000     0.00000     0

 25 25  0     1  0            999 V2000
    4.0792   -5.2625    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4542   -3.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1667   -2.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8792   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4542   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -2.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -5.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1667   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0292   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2917   -6.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -4.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -1.4042    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8792   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0250   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  4  2  0     0  0
  3 12  1  1     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16 14  1  0     0  0
 17  7  1  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20 12  1  0     0  0
 21 20  1  0     0  0
 22 20  1  0     0  0
 23 18  1  0     0  0
 24 17  1  0     0  0
 25 23  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5

><pIC50 value against TTDR01266>
7

$$$$

  SciTegic01161211252D

 38 41  0  0  0  0            999 V2000
    9.4667   -4.5417    0.0000 C   0  0
    9.4667   -5.3667    0.0000 C   0  0
   10.1787   -5.7750    0.0000 N   0  0
   10.8907   -5.3667    0.0000 C   0  0
   10.8907   -4.5417    0.0000 C   0  0
   10.1787   -4.1250    0.0000 C   0  0
    9.4510   -3.7173    0.0000 C   0  0
    9.4396   -2.8924    0.0000 O   0  0
    8.7424   -4.1397    0.0000 N   0  0
    8.0222   -3.7371    0.0000 O   0  0
   10.8875   -3.7083    0.0000 S   0  0
   11.6052   -4.1152    0.0000 C   0  0
   11.6078   -4.9386    0.0000 C   0  0
   12.3247   -5.3454    0.0000 C   0  0
   13.0369   -4.9273    0.0000 C   0  0
   13.0277   -4.0980    0.0000 C   0  0
   12.3103   -3.6950    0.0000 C   0  0
   13.7551   -5.3332    0.0000 N   0  0
   13.7597   -6.1593    0.0000 C   0  0
   14.4738   -6.5652    0.0000 C   0  0
   15.1869   -6.1497    0.0000 C   0  0
   15.1813   -5.3237    0.0000 C   0  0
   14.4626   -4.9133    0.0000 C   0  0
   15.9036   -6.5583    0.0000 C   0  0
   15.9080   -7.3833    0.0000 O   0  0
   16.6158   -6.1420    0.0000 N   0  0
   10.4708   -2.9917    0.0000 O   0  0
   11.2958   -2.9917    0.0000 O   0  0
   10.1787   -6.6000    0.0000 C   0  0
    9.4642   -7.0125    0.0000 C   0  0
    9.4642   -7.8375    0.0000 O   0  0
    8.7497   -8.2500    0.0000 C   0  0
   16.6114   -5.3170    0.0000 C   0  0
   17.3251   -4.9017    0.0000 C   0  0
   17.3210   -4.0775    0.0000 C   0  0
   16.6038   -3.6680    0.0000 C   0  0
   15.8892   -4.0888    0.0000 C   0  0
   15.8968   -4.9116    0.0000 C   0  0
 18 19  1  0
  7  9  1  0
  2  3  1  0
  9 10  1  0
  3  4  1  0
  6 11  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
  4  5  1  0
 21 24  1  0
 11 12  1  0
 24 25  2  0
  5  6  1  0
 24 26  1  0
 12 13  2  0
 11 27  2  0
 11 28  2  0
 13 14  1  0
  3 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  1  0
 15 16  1  0
 26 33  1  0
  7  8  2  0
 33 34  2  0
 16 17  2  0
 34 35  1  0
 17 12  1  0
 35 36  2  0
  1  6  1  0
 36 37  1  0
 15 18  1  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDR01266>
5

$$$$

  SciTegic04021211102D

 27 29  0  0  0  0            999 V2000
    4.2953    0.8127    0.0000 O   0  0
    5.0954    0.5928    0.0000 S   0  0
    4.8842    1.3943    0.0000 O   0  0
    4.3865   -0.6468    0.0000 C   0  0  2  0  0  0
    4.3865   -1.4719    0.0000 C   0  0
    5.0991   -1.8823    0.0000 N   0  0
    5.8118   -1.4719    0.0000 C   0  0
    5.8118   -0.6468    0.0000 C   0  0
    5.0991   -0.2321    0.0000 N   0  0
    3.6720   -1.8875    0.0000 O   0  0
    6.5262   -1.8875    0.0000 O   0  0
    5.0991   -2.7073    0.0000 O   0  0
    3.6702   -0.2384    0.0000 C   0  0
    3.6678    0.5867    0.0000 C   0  0
    2.9564   -0.6510    0.0000 C   0  0
    5.8087    1.0107    0.0000 C   0  0
    6.5242    0.5966    0.0000 C   0  0
    7.2370    1.0138    0.0000 C   0  0
    7.2338    1.8397    0.0000 C   0  0
    6.5119    2.2468    0.0000 C   0  0
    5.8021    1.8315    0.0000 C   0  0
    7.9470    2.2492    0.0000 C   0  0
    8.6606    1.8412    0.0000 C   0  0
    9.3728    2.2551    0.0000 C   0  0
    9.3684    3.0810    0.0000 C   0  0
    8.6460    3.4913    0.0000 C   0  0
    7.9368    3.0709    0.0000 C   0  0
 13 14  1  0
  5  6  1  0
 13 15  1  0
  9  2  1  0
  6  7  1  0
  2 16  1  0
  7  8  1  0
 16 17  2  0
  8  9  1  0
 17 18  1  0
  3  2  2  0
 18 19  2  0
  5 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
 21 16  1  0
  7 11  2  0
 22 23  2  0
  6 12  1  0
 23 24  1  0
  2  1  2  0
 24 25  2  0
  4 13  1  1
 25 26  1  0
  4  9  1  0
 26 27  2  0
 27 22  1  0
 19 22  1  0
M  END

><pIC50 value against TTDC00104>
6.61978875828839

><pIC50 value against TTDR01266>
7.17392519729917

$$$$

          03140815512D 1   1.00000     0.00000     0

 31 32  0     1  0            999 V2000
    0.9949  -10.3705    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9937   -9.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7122   -9.1342    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4246   -9.5475    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7110   -8.3073    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1430   -9.1381    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1440   -8.3076    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8624   -7.8982    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8613   -7.0713    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4316   -7.8942    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8554   -9.5515    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5930   -9.1730    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5369   -8.2234    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7219   -8.3506    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9146   -8.9586    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3298   -9.5412    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5399  -10.3320    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3361  -10.5482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9150   -9.9629    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7071   -9.1690    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2812   -9.1303    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4372   -9.5397    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1496   -9.1263    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8702   -9.5393    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5825   -9.1260    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3010   -9.5354    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0135   -9.1221    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7073  -10.7839    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7063  -11.6144    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4257  -10.3744    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9879  -12.0238    0.0000 O   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  3  5  2  0     0  0
  4  6  1  0     0  0
  6  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  7 10  2  0     0  0
  6 11  1  6     0  0
 11 12  1  0     0  0
 12 16  1  0     0  0
 15 13  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  2 21  2  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
  1 28  1  0     0  0
 28 29  1  0     0  0
 28 30  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.9100948885606

><pIC50 value against TTDR01266>
6.99567862621736

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    6.2292   -7.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    5.7042   -7.3875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7042   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.6667    0.0000 N   0  3  0  0  0  0           0  0  0
    5.1792   -6.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7500   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -8.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5167   -7.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -4.9667    0.0000 O   0  5  0  0  0  0           0  0  0
    7.2667   -4.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1792   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2542   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -4.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -5.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7417   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -7.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -8.5792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 10  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 20  2  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  7  2  0     0  0
 17  6  1  0     0  0
 18  7  1  0     0  0
 19 22  2  0     0  0
 20 23  1  0     0  0
 21 15  1  0     0  0
 22 21  1  0     0  0
 23 21  2  0     0  0
 24 18  1  0     0  0
 25  6  2  0     0  0
 26 17  1  0     0  0
 27 17  2  0     0  0
 28 25  1  0     0  0
 29 28  2  0     0  0
 27 29  1  0     0  0
 19 10  1  0     0  0
M  CHG  2   4   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.09691001300806

><pIC50 value against TTDR01266>
8.30102999566398

$$$$

          11280715122D 1   1.00000     0.00000     0

 51 55  0     0  0            999 V2000
    4.7917   -3.3042    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -3.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -3.7250    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -6.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -3.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2250   -3.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4500   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -3.7000    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -3.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -4.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5292   -6.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -5.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -5.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167    1.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -6.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5  9  1  0     0  0
  6  2  1  0     0  0
  7 10  1  0     0  0
  8  5  1  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 13  2  0     0  0
 22  6  1  0     0  0
 23  1  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
 26 18  1  0     0  0
 27 25  1  0     0  0
 28  9  1  0     0  0
 29 32  1  0     0  0
 30 14  1  0     0  0
 31 16  1  0     0  0
 32 40  1  0     0  0
 33 26  1  0     0  0
 34 26  2  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 29  2  0     0  0
 38 29  1  0     0  0
 39 28  1  0     0  0
 40 39  1  0     0  0
 41 30  2  0     0  0
 42 41  1  0     0  0
 43 36  2  0     0  0
 44 33  2  0     0  0
 45 34  1  0     0  0
 46 37  1  0     0  0
 47 38  2  0     0  0
 48 35  1  0     0  0
 49 47  1  0     0  0
 50 45  2  0     0  0
 51 43  1  0     0  0
 44 50  1  0     0  0
 16  7  1  0     0  0
 51 48  2  0     0  0
 49 46  2  0     0  0
 42 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.83863199776503

><pIC50 value against TTDR01266>
8.36653154442041

$$$$

  CDK    9/16/09,9:54

 21 21  0  0  0  0  0  0  0  0999 V2000
    5.6833   -9.1167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -9.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3978   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -8.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5412   -9.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557   -8.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9702   -9.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557   -7.8792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -8.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8267   -7.8792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8208   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517   -7.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0018   -7.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5383   -6.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5327   -5.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112   -5.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0937   -5.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028   -6.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8042   -4.5685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5151   -4.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5 11  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 12  1  0  0  0  0 
  1  2  1  0  0  0  0 
 11 13  2  0  0  0  0 
  6  7  1  0  0  0  0 
 11 14  2  0  0  0  0 
  2  4  2  0  0  0  0 
 12 15  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 18  1  0  0  0  0 
  3  5  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 12  1  0  0  0  0 
  1 10  1  0  0  0  0 
 17 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.71444269099223

><pIC50 value against TTDR01266>
5.99567862621736

$$$$

  SciTegic08041117222D

 37 39  0  0  0  0            999 V2000
    9.8250  -18.0833    0.0000 S   0  0
   10.2319  -17.3657    0.0000 O   0  0
    9.4069  -17.3721    0.0000 O   0  0
    9.1162  -18.5000    0.0000 C   0  0
    8.4042  -18.9167    0.0000 C   0  0
    8.4042  -19.7417    0.0000 C   0  0
    9.1162  -20.1500    0.0000 O   0  0
    9.8282  -19.7417    0.0000 C   0  0
    9.8282  -18.9167    0.0000 C   0  0
    8.3958  -18.0875    0.0000 C   0  0
   10.5427  -18.4902    0.0000 C   0  0
   10.5453  -19.3136    0.0000 C   0  0
   11.2622  -19.7204    0.0000 C   0  0
   11.9744  -19.3023    0.0000 C   0  0
   11.9652  -18.4730    0.0000 C   0  0
   11.2478  -18.0700    0.0000 C   0  0
    8.3929  -17.2625    0.0000 O   0  0
    7.6828  -18.5025    0.0000 N   0  0
    6.9669  -18.0926    0.0000 O   0  0
   12.6926  -19.7082    0.0000 O   0  0
   13.4033  -19.2892    0.0000 C   0  0
   14.1215  -19.6951    0.0000 C   0  0
   14.8321  -19.2761    0.0000 C   0  0
   15.5504  -19.6820    0.0000 C   0  0
   16.2610  -19.2630    0.0000 N   0  0
   16.9792  -19.6689    0.0000 C   0  0
   16.9839  -20.4927    0.0000 C   0  0
   17.7013  -20.8986    0.0000 C   0  0
   18.4130  -20.4795    0.0000 C   0  0
   18.4027  -19.6503    0.0000 C   0  0
   17.6848  -19.2482    0.0000 C   0  0
   19.1317  -20.8845    0.0000 O   0  0
   15.5579  -20.5070    0.0000 O   0  0
   19.1404  -21.7095    0.0000 C   0  0
   18.4303  -22.1294    0.0000 F   0  0
   19.8591  -22.1144    0.0000 F   0  0
   19.1333  -22.5333    0.0000 F   0  0
 10 18  1  0
  1  3  2  0
 18 19  1  0
  4 10  1  0
 14 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  1 11  1  0
 22 23  1  0
  5  6  1  0
 23 24  1  0
 11 12  2  0
 24 25  1  0
  2  1  2  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
  5  4  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 26  1  0
  7  8  1  0
 29 32  1  0
 15 16  2  0
 24 33  2  0
 16 11  1  0
 32 34  1  0
  8  9  1  0
 34 35  1  0
 10 17  2  0
 34 36  1  0
  9  4  1  0
 34 37  1  0
M  END

><pIC50 value against TTDC00104>
7.95860731484177

><pIC50 value against TTDR01266>
8.17392519729917

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    5.4500   -2.8625    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1625   -3.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -4.0667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -4.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4542    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -2.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3292   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -3.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8542   -2.8292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4875   -4.4667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -1.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2125   -5.6917    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6750    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6292   -5.6542    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0417   -3.6750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  2  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  3  1  0     0  0
 16  4  1  0     0  0
 17  4  1  0     0  0
 18  8  2  0     0  0
 19  8  1  0     0  0
 20  6  1  0     0  0
 21  6  1  0     0  0
 22  6  1  0     0  0
 23  7  1  0     0  0
 24 11  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 24  1  0     0  0
 30 29  2  0     0  0
 31 28  1  0     0  0
 32 30  1  0     0  0
 31 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.61978875828839

><pIC50 value against TTDR01266>
8.3767507096021

$$$$

          11280715232D 1   1.00000     0.00000     0

 31 31  0     0  0            999 V2000
    5.4417   -2.8750    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1667   -3.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1875   -4.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9000   -4.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -2.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9167   -5.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0375   -2.8750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3375   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7125   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8625   -2.8417    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6000   -3.8500    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4917   -4.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -3.4792    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5917   -4.0417    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3375   -5.0542    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -2.8750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -1.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -5.6667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2167   -5.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -4.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7417   -0.0250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.0375   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  7  1  0     0  0
  9  5  1  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  3  1  0     0  0
 17  4  1  0     0  0
 18  4  1  0     0  0
 19  8  2  0     0  0
 20 10  1  0     0  0
 21  8  1  0     0  0
 22  6  1  0     0  0
 23  6  1  0     0  0
 24  6  1  0     0  0
 25 20  1  0     0  0
 26  7  1  0     0  0
 27 21  1  0     0  0
 28 10  2  0     0  0
 29 20  2  0     0  0
 30 28  1  0     0  0
 31 30  2  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDR01266>
8.19382002601611

$$$$

          11280715152D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    2.2917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
    2.6750   -2.0542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.0875   -3.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3875   -1.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1000   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.2625   -3.4625    0.0000 C   0  0  3  0  0  0           0  0  0
    1.9542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5500   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -4.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4917   -4.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3875   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -2.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2417   -2.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5042   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5250   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -0.2292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7875   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2375   -1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  6     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  8  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
  4 14  1  1     0  0
 15  5  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  1  1  0     0  0
 19 17  1  0     0  0
 20  7  1  0     0  0
 21  7  1  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
 25 21  1  0     0  0
 26 20  1  0     0  0
 27 24  1  0     0  0
 28 23  1  0     0  0
 29 25  1  0     0  0
 11 10  1  0     0  0
 28 27  1  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.69897000433602

><pIC50 value against TTDR01266>
7.39794000867204

$$$$

  SciTegic08041117222D

 39 42  0  0  0  0            999 V2000
    1.8834   -7.0500    0.0000 C   0  0
    1.8834   -7.8750    0.0000 C   0  0
    2.5954   -8.2833    0.0000 O   0  0
    3.3074   -7.8750    0.0000 C   0  0
    3.3074   -7.0500    0.0000 C   0  0
    2.5954   -6.6333    0.0000 C   0  0
    1.8560   -6.2473    0.0000 C   0  0
    1.1601   -6.6905    0.0000 N   0  0
    1.8201   -5.4231    0.0000 O   0  0
    0.4284   -6.3095    0.0000 O   0  0
    3.3042   -6.2167    0.0000 S   0  0
    4.0219   -6.6236    0.0000 C   0  0
    3.7125   -5.5000    0.0000 O   0  0
    2.7167   -5.6292    0.0000 O   0  0
    4.0245   -7.4469    0.0000 C   0  0
    4.7414   -7.8537    0.0000 C   0  0
    5.4536   -7.4356    0.0000 C   0  0
    5.4444   -6.6064    0.0000 C   0  0
    4.7270   -6.2033    0.0000 C   0  0
    6.1718   -7.8415    0.0000 O   0  0
    6.8825   -7.4225    0.0000 C   0  0
    7.6007   -7.8285    0.0000 C   0  0
    8.3113   -7.4094    0.0000 C   0  0
    9.0486   -7.7796    0.0000 N   0  0
    9.1854   -8.5927    0.0000 C   0  0
   10.0010   -8.7170    0.0000 C   0  0
   10.3713   -7.9797    0.0000 N   0  0
    9.7845   -7.3998    0.0000 C   0  0
   10.2932   -9.4887    0.0000 C   0  0
    9.7693  -10.1266    0.0000 C   0  0
   10.0610  -10.8975    0.0000 C   0  0
   10.8760  -11.0308    0.0000 C   0  0
   11.3986  -10.3869    0.0000 C   0  0
   11.1042   -9.6185    0.0000 C   0  0
   11.1694  -11.8019    0.0000 O   0  0
   11.9838  -11.9334    0.0000 C   0  0
   12.2771  -12.7045    0.0000 F   0  0
   12.5049  -11.2938    0.0000 F   0  0
   12.7926  -12.0929    0.0000 F   0  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 14  2  0
 26 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
  1  6  1  0
 35 36  1  0
 17 18  1  0
 36 37  1  0
  7  9  2  0
 36 38  1  0
 18 19  2  0
 36 39  1  0
M  END

><pIC50 value against TTDC00104>
6.27572413039921

><pIC50 value against TTDR01266>
7.13076828026902

$$$$

          11280715052D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    4.5417   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.0125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5875   -3.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.1125   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -3.0125    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2417   -4.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5875   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -2.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -3.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -3.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -3.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6417   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.1042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1042   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -6.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  3  7  1  1     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  1  2  0     0  0
 12  4  2  0     0  0
  5 13  1  1     0  0
 14  8  2  0     0  0
 15  4  1  0     0  0
 16  8  1  0     0  0
 17  9  2  0     0  0
 18 16  1  0     0  0
 19  6  2  0     0  0
 20 19  1  0     0  0
 21 13  1  0     0  0
 22  9  1  0     0  0
 23 20  2  0     0  0
 24 15  1  0     0  0
 25 17  1  0     0  0
 26 21  1  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 17 23  1  0     0  0
 29 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.3767507096021

><pIC50 value against TTDR01266>
9.19382002601611

$$$$

  SciTegic08041117222D

 35 38  0  0  0  0            999 V2000
    2.7042   -8.9667    0.0000 C   0  0
    2.7042   -9.7917    0.0000 C   0  0
    3.4162  -10.2000    0.0000 O   0  0
    4.1282   -9.7917    0.0000 C   0  0
    4.1282   -8.9667    0.0000 C   0  0
    3.4162   -8.5500    0.0000 C   0  0
    2.6768   -8.1640    0.0000 C   0  0
    1.9810   -8.6072    0.0000 N   0  0
    2.6409   -7.3398    0.0000 O   0  0
    1.2492   -8.2262    0.0000 O   0  0
    4.1250   -8.1333    0.0000 S   0  0
    4.8427   -8.5402    0.0000 C   0  0
    4.5334   -7.4167    0.0000 O   0  0
    3.5375   -7.5458    0.0000 O   0  0
    4.8454   -9.3636    0.0000 C   0  0
    5.5622   -9.7704    0.0000 C   0  0
    6.2744   -9.3523    0.0000 C   0  0
    6.2653   -8.5230    0.0000 C   0  0
    5.5479   -8.1200    0.0000 C   0  0
    6.9926   -9.7582    0.0000 O   0  0
    7.7033   -9.3392    0.0000 C   0  0
    8.4215   -9.7451    0.0000 C   0  0
    9.1318   -9.3268    0.0000 C   0  0
    9.8512   -9.7304    0.0000 N   0  0
    9.9499  -10.5490    0.0000 C   0  0
   10.7587  -10.7115    0.0000 N   0  0
   11.1631   -9.9922    0.0000 N   0  0
   10.6041   -9.3856    0.0000 N   0  0
    9.3710  -11.1366    0.0000 C   0  0
    8.5733  -10.9271    0.0000 C   0  0
    7.9945  -11.5139    0.0000 C   0  0
    8.2136  -12.3101    0.0000 C   0  0
    9.0168  -12.5164    0.0000 C   0  0
    9.5922  -11.9281    0.0000 N   0  0
    7.6352  -12.8984    0.0000 C   0  0
  1  6  1  0
 17 18  1  0
  7  9  2  0
 18 19  2  0
 19 12  1  0
  2  3  1  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  4  5  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 11 14  2  0
 25 29  1  0
  6  7  1  0
 29 30  2  0
 12 15  2  0
 30 31  1  0
  1  2  1  0
 31 32  2  0
 15 16  1  0
 32 33  1  0
  7  8  1  0
 33 34  2  0
 34 29  1  0
 16 17  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00104>
6.39794000867204

><pIC50 value against TTDR01266>
6.60205999132796

$$$$

          11280715232D 1   1.00000     0.00000     0

 14 14  0     0  0            999 V2000
    5.2542   -3.8417    0.0000 S   0  0  3  0  0  0           0  0  0
    4.1042   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -3.8417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -3.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3417   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3542   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  3  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 11 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.04575749056067

><pIC50 value against TTDR01266>
6.92081875395237

$$$$

  CDK    5/12/10,14:52

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.0652  -12.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641  -12.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789  -13.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953  -12.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925  -12.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771  -11.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746  -10.8830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4879  -10.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542  -10.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708  -11.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -10.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142  -10.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -9.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1914   -9.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -9.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6248   -9.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411   -9.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507  -11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363  -12.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9217  -11.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365  -12.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074  -12.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424  -10.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0578  -10.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715  -10.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7653   -9.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0493   -9.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4883  -10.8616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4930  -11.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 19 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 17 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 25 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
8.45593195564972

><pIC50 value against TTDR01266>
8.29242982390206

$$$$

          11280715102D 1   1.00000     0.00000     0

 32 33  0     0  0            999 V2000
    6.0917   -1.9917    0.0000 S   0  0  3  0  0  0           0  0  0
    5.5125   -1.8375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -2.1417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9750   -3.9375    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9750   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2500   -2.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875   -2.7417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5000   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -1.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4625   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5000   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -4.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9500   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7042   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7125   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2250   -0.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0375   -4.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -4.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2875   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 16  1  0     0  0
 12 15  1  0     0  0
 13  5  2  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 10  1  0     0  0
 17  7  2  0     0  0
 18  7  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 23  1  0     0  0
 22 17  1  0     0  0
 23 18  2  0     0  0
 24 21  1  0     0  0
 25 28  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 29 25  1  0     0  0
 30 27  1  0     0  0
 31 30  1  0     0  0
 32 31  1  0     0  0
 22 21  2  0     0  0
 12  4  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.26042765554991

><pIC50 value against TTDR01266>
6.53165266958784

$$$$

          11280715002D 1   1.00000     0.00000     0

 39 41  0     0  0            999 V2000
    7.6417   -8.2792    0.0000 S   0  0  3  0  0  0           0  0  0
    5.0500   -5.5792    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6417   -7.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -5.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6125   -3.4625    0.0000 N   0  3  0  0  0  0           0  0  0
    7.1250   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -5.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0417   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -6.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542   -5.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0917   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -6.7750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -3.7667    0.0000 O   0  5  0  0  0  0           0  0  0
    4.5250   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6125   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6000   -7.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542   -5.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1625   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -4.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792   -6.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0500   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6875   -8.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125   -9.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292  -10.0792    0.0000 C   0  0  0  0  0  0           0  0  0
  2 10  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 15  1  0     0  0
  6  3  1  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10 24  2  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15 26  1  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  4  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21  9  2  0     0  0
 22  8  1  0     0  0
 23  9  1  0     0  0
 24 31  1  0     0  0
 25 30  2  0     0  0
 26 33  2  0     0  0
 27 32  1  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 28  1  0     0  0
 31 28  2  0     0  0
 32 29  2  0     0  0
 33 29  1  0     0  0
 34 23  1  0     0  0
 35  8  2  0     0  0
 36 22  1  0     0  0
 37 22  2  0     0  0
 38 35  1  0     0  0
 39 38  2  0     0  0
 37 39  1  0     0  0
 25 10  1  0     0  0
 27 15  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
8.79588001734407

><pIC50 value against TTDR01266>
8.82390874094432

$$$$

  SciTegic01161211243D

 33 35  0  0  0  0            999 V2000
    5.8193  -21.1247    0.0000 C   0  0
    5.8181  -21.9524    0.0000 C   0  0
    6.5310  -22.3653    0.0000 C   0  0
    7.2504  -21.9518    0.0000 C   0  0
    7.2472  -21.1208    0.0000 C   0  0
    6.5290  -20.7120    0.0000 C   0  0
    6.5252  -19.8870    0.0000 S   0  0
    6.5176  -19.0577    0.0000 N   0  0
    7.3502  -19.8813    0.0000 O   0  0
    5.7003  -19.8970    0.0000 O   0  0
    7.2283  -18.6387    0.0000 C   0  0
    7.9465  -19.0446    0.0000 C   0  0
    8.6571  -18.6255    0.0000 N   0  0
    7.9541  -19.8696    0.0000 O   0  0
    9.3754  -19.0315    0.0000 O   0  0
    5.7994  -18.6518    0.0000 O   0  0
    5.7918  -17.8268    0.0000 C   0  0
    5.0736  -17.4209    0.0000 C   0  0
    6.5024  -17.4078    0.0000 C   0  0
    6.5297  -23.1903    0.0000 C   0  0
    5.8144  -23.6016    0.0000 C   0  0
    5.8131  -24.4266    0.0000 C   0  0
    5.0965  -24.8342    0.0000 C   0  0
    5.0947  -25.6584    0.0000 C   0  0
    5.8090  -26.0729    0.0000 C   0  0
    6.5266  -25.6572    0.0000 C   0  0
    6.5247  -24.8343    0.0000 C   0  0
    5.8095  -26.8942    0.0000 C   0  0
    5.0932  -27.3058    0.0000 C   0  0
    5.0926  -28.1300    0.0000 C   0  0
    5.8074  -28.5436    0.0000 C   0  0
    6.5244  -28.1269    0.0000 C   0  0
    6.5215  -27.3040    0.0000 C   0  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  7  9  2  0
 17 19  1  0
  4  5  1  0
  3 20  1  0
  7 10  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
  8 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
  1  2  2  0
 12 14  2  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 13 15  1  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
  8 16  1  0
 32 33  2  0
 33 28  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00104>
7.13076828026902

><pIC50 value against TTDR01266>
5.44369749923271

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6625   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1875   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5292   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5792   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4417   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2375   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  9  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
  5 10  1  1     0  0
 11  1  2  0     0  0
 12  2  2  0     0  0
 13 15  1  0     0  0
 14 10  1  0     0  0
 15 14  2  0     0  0
  6 16  1  1     0  0
 17  7  2  0     0  0
 18 21  1  0     0  0
 19  8  1  0     0  0
 20  7  1  0     0  0
 21 22  2  0     0  0
 22 14  1  0     0  0
 23 20  1  0     0  0
 24 16  1  0     0  0
 25 13  1  0     0  0
  8 26  1  1     0  0
 27 19  2  0     0  0
 28 19  1  0     0  0
 29 18  1  0     0  0
 30 24  1  0     0  0
 31 24  1  0     0  0
 32 25  2  0     0  0
 33 28  2  0     0  0
 34 27  1  0     0  0
 35 29  2  0     0  0
 36 33  1  0     0  0
 13 18  2  0     0  0
 34 36  2  0     0  0
 32 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.88605664769316

><pIC50 value against TTDR01266>
7.85387196432176

$$$$

          11280715102D 1   1.00000     0.00000     0

 24 25  0     0  0            999 V2000
    2.2417   -3.6542    0.0000 S   0  0  3  0  0  0           0  0  0
    1.6542   -3.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9417   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8292   -4.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5042   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4500   -2.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3625   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -3.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0792   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  2  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 12  2  0     0  0
 17 10  1  0     0  0
 18 13  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 18  1  0     0  0
 22 20  2  0     0  0
 23 19  1  0     0  0
 24 22  1  0     0  0
 13 15  2  0     0  0
 24 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDR01266>
7.56863623584101

$$$$

          11280715232D 1   1.00000     0.00000     0

 20 20  0     0  0            999 V2000
    5.1042   -2.9667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -2.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -2.9667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0000   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3042   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0000   -1.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7042   -3.7750    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8292   -4.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -4.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9292   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9042   -4.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  4  2  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  5  2  0     0  0
 12  5  1  0     0  0
 13 14  1  0     0  0
 14 12  2  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 10  1  0     0  0
 20 17  1  0     0  0
 15 13  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.08618614761628

><pIC50 value against TTDR01266>
6.98716277529483

$$$$

          11280715052D 1   1.00000     0.00000     0

 30 31  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  8  2  0     0  0
 11 13  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 12 21  1  1     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 24  1  0     0  0
 28 20  2  0     0  0
 29 25  1  0     0  0
 30 28  1  0     0  0
  3 10  1  0     0  0
 22 30  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.67778070526608

><pIC50 value against TTDR01266>
9.61978875828839

$$$$

          11280715002D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
    5.7000   -6.8792    0.0000 S   0  0  3  0  0  0           0  0  0
    6.2167   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1750   -6.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -7.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.7625    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917   -8.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7292   -6.2667    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7875   -6.8667    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -8.6875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.7875   -8.0792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1292   -5.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.6667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 14  1  0     0  0
 10  5  1  0     0  0
 11 10  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14 26  1  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
 17  9  2  0     0  0
 18  3  1  0     0  0
 19  4  1  0     0  0
 20 11  2  0     0  0
 21  6  1  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24 11  1  0     0  0
 25 28  1  0     0  0
 26 29  2  0     0  0
 27 16  1  0     0  0
 28 27  2  0     0  0
 29 27  1  0     0  0
 30 24  1  0     0  0
  7  8  2  0     0  0
 25 14  2  0     0  0
M  CHG  2   9   1  15  -1
M  END

><pIC50 value against TTDC00104>
9.15490195998574

><pIC50 value against TTDR01266>
10

$$$$

  CDK    5/12/10,14:52

 29 31  0  0  0  0  0  0  0  0999 V2000
   -3.3681   -7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3693   -7.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -8.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380   -7.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -7.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6562   -6.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6587   -5.7914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455   -5.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -5.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4625   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319   -5.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -5.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -4.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -4.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9517   -4.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1915   -4.1341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9078   -4.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827   -6.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829   -5.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7970   -7.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5116   -6.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091   -5.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -5.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3382   -5.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -4.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -4.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550   -5.7741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596   -6.5991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7671   -5.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
 13 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1 18  1  0  0  0  0 
  7  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 22  2  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 17  1  0  0  0  0 
 12 13  2  0  0  0  0 
 24 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.00436480540245

><pIC50 value against TTDR01266>
5.03621217265444

$$$$

  SciTegic11161115462D

 34 37  0  0  0  0            999 V2000
   -3.1929  -26.8461    0.0000 C   0  0
   -3.9091  -27.2576    0.0000 C   0  0
   -3.9108  -28.0790    0.0000 C   0  0
   -3.1981  -28.4952    0.0000 N   0  0
   -2.4819  -28.0837    0.0000 C   0  0
   -2.4785  -27.2561    0.0000 C   0  0
   -2.4785  -26.4335    0.0000 S   0  0
   -2.0662  -25.7189    0.0000 O   0  0
   -2.8912  -25.7191    0.0000 O   0  0
   -1.7639  -26.8458    0.0000 C   0  0
   -1.7651  -27.6732    0.0000 C   0  0
   -1.0503  -28.0860    0.0000 C   0  0
   -0.3338  -27.6727    0.0000 C   0  0
   -0.3367  -26.8422    0.0000 C   0  0
   -1.0521  -26.4330    0.0000 C   0  0
    0.3813  -28.0841    0.0000 O   0  0
   -3.9074  -26.4338    0.0000 C   0  0
   -3.9076  -25.6088    0.0000 O   0  0
   -4.6218  -26.8465    0.0000 N   0  0
   -5.3364  -26.4341    0.0000 O   0  0
    1.0951  -27.6704    0.0000 C   0  0
    1.8069  -28.0823    0.0000 C   0  0
    1.7992  -26.4322    0.0000 C   0  0
    1.0888  -26.8475    0.0000 C   0  0
    2.5164  -26.8415    0.0000 C   0  0
    2.5231  -27.6654    0.0000 C   0  0
    3.2282  -26.4244    0.0000 O   0  0
   -3.2010  -29.3202    0.0000 C   0  0
    3.9453  -26.8322    0.0000 C   0  0
    4.6571  -26.4150    0.0000 F   0  0
    3.9507  -27.6571    0.0000 F   0  0
    4.6542  -27.2417    0.0000 F   0  0
   -3.6110  -30.0321    0.0000 C   0  0
   -2.7860  -30.0350    0.0000 C   0  0
  1  2  1  0
  1 17  1  0
  1  6  1  0
 17 18  2  0
  2  3  1  0
 17 19  1  0
  3  4  1  0
 19 20  1  0
 10 11  2  0
 16 21  1  0
  4  5  1  0
 21 22  2  0
 22 26  1  0
 11 12  1  0
 25 23  1  0
  5  6  1  0
 23 24  2  0
 24 21  1  0
 25 26  2  0
 12 13  2  0
  8  7  2  0
 13 14  1  0
 25 27  1  0
  7  9  2  0
  4 28  1  0
 14 15  2  0
 27 29  1  0
 15 10  1  0
 29 30  1  0
 29 31  1  0
 13 16  1  0
 29 32  1  0
 33 28  1  0
 34 33  1  0
 28 34  1  0
 10  7  1  0
  7  1  1  0
M  END

><pIC50 value against TTDC00104>
10

><pIC50 value against TTDR01266>
8.92081875395237

$$$$

  SciTegic04301217312D

 41 44  0  0  0  0            999 V2000
   -2.8918   -8.1449    0.0000 C   0  0
   -2.4793   -8.8593    0.0000 N   0  0
   -3.6038   -6.9117    0.0000 N   0  0
   -3.6038   -7.7366    0.0000 C   0  0
   -2.1799   -7.7366    0.0000 C   0  0
   -2.1799   -6.9117    0.0000 N   0  0
   -2.8918   -6.4951    0.0000 C   0  0
   -2.8918   -5.6702    0.0000 O   0  0
   -4.3175   -8.1501    0.0000 O   0  0
   -1.4661   -8.1501    0.0000 O   0  0
   -1.2437   -9.5742    0.0000 C   0  0
   -1.6542   -8.8557    0.0000 C   0  0
   -3.4627   -8.7479    0.0000 C   0  0
   -4.2708   -8.5520    0.0000 C   0  0
   -4.8415   -9.1544    0.0000 C   0  0
   -4.6048   -9.9513    0.0000 C   0  0
   -3.7922  -10.1426    0.0000 C   0  0
   -3.2251   -9.5388    0.0000 C   0  0
   -5.1710  -10.5511    0.0000 O   0  0
   -4.9346  -11.3414    0.0000 C   0  0
   -5.5047  -11.9379    0.0000 C   0  0
   -5.2688  -12.7276    0.0000 C   0  0
   -4.4655  -12.9186    0.0000 C   0  0
   -3.8983  -12.3139    0.0000 C   0  0
   -4.1369  -11.5265    0.0000 C   0  0
   -1.4801  -10.3693    0.0000 N   0  0
   -0.7988  -10.8391    0.0000 N   0  0
   -0.1415  -10.3361    0.0000 N   0  0
   -0.4168   -9.5558    0.0000 C   0  0
    0.6491  -10.5715    0.0000 C   0  0
    0.8406  -11.3739    0.0000 C   0  0
    1.6312  -11.6093    0.0000 O   0  0
    1.8227  -12.4116    0.0000 C   0  0
    2.6133  -12.6470    0.0000 C   0  0
    2.8048  -13.4494    0.0000 O   0  0
    3.5954  -13.6848    0.0000 C   0  0
    3.7869  -14.4871    0.0000 C   0  0
    4.5776  -14.7224    0.0000 O   0  0
    4.7691  -15.5249    0.0000 C   0  0
    5.5597  -15.7602    0.0000 C   0  0
    5.7512  -16.5625    0.0000 F   0  0
 19 20  1  0
  5 10  2  0
 20 21  2  0
  3  7  1  0
 21 22  1  0
  4  1  1  0
 22 23  2  0
  2 12  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
 11 26  1  0
  1  5  1  0
  1 13  1  0
  5  6  1  0
 13 14  2  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 11  2  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  1  0
  7  8  2  0
 33 34  1  0
 16 17  1  0
 34 35  1  0
 35 36  1  0
 17 18  2  0
 36 37  1  0
 18 13  1  0
 37 38  1  0
  4  9  2  0
 38 39  1  0
 16 19  1  0
 39 40  1  0
  1  2  1  0
 40 41  1  0
M  END

><pIC50 value against TTDC00104>
7.19382002601611

><pIC50 value against TTDR01266>
7.31875876262441

$$$$

          11280715052D 1   1.00000     0.00000     0

 36 38  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -2.9667    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7750   -3.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2250   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 14  1  0     0  0
 13 23  1  0     0  0
 14 10  1  0     0  0
 15  2  2  0     0  0
 16  7  2  0     0  0
 10 17  1  1     0  0
 18 12  2  0     0  0
 19 30  1  0     0  0
 20  7  1  0     0  0
 21 12  1  0     0  0
 22 21  1  0     0  0
 23 24  1  0     0  0
 24 29  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27  8  1  0     0  0
 28 17  1  0     0  0
 29 20  1  0     0  0
 30 26  1  0     0  0
 31 25  1  0     0  0
 32 11  1  0     0  0
 33 28  1  0     0  0
 34 28  1  0     0  0
 35 27  2  0     0  0
 36 35  1  0     0  0
  3 11  1  0     0  0
 32 36  2  0     0  0
 31 19  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.14874165128093

><pIC50 value against TTDR01266>
9.4089353929735

$$$$

          11280715192D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    6.3917   -4.2542    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.8333   -2.7875    0.0000 N   0  3  0  0  0  0           0  0  0
    1.8667   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1042   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6917   -2.0917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5667   -4.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1625   -3.5375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -3.5250    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.0083   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3917   -3.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8042   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2458   -2.0667    0.0000 O   0  5  0  0  0  0           0  0  0
    0.6292   -2.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2500   -3.5000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8625   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6000   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -6.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6167   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 12  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  8  1  0     0  0
  6  4  2  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  7  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 21  2  0     0  0
 13  1  2  0     0  0
 14  1  2  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 10  1  0     0  0
 18  2  2  0     0  0
 19 11  1  0     0  0
 20  8  2  0     0  0
 21 24  1  0     0  0
 22 23  2  0     0  0
 23 17  1  0     0  0
 24 17  2  0     0  0
  9 25  1  6     0  0
 26 15  1  0     0  0
 27 15  2  0     0  0
 28 27  1  0     0  0
 29 26  2  0     0  0
 30 28  2  0     0  0
 29 30  1  0     0  0
  3 10  2  0     0  0
 22 12  1  0     0  0
M  CHG  2   2   1  16  -1
M  END

><pIC50 value against TTDC00104>
6.52287874528034

><pIC50 value against TTDR01266>
6.76955107862173

$$$$

          11280715122D 1   1.00000     0.00000     0

 59 63  0     0  0            999 V2000
    7.8917   -4.0542    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3250   -3.6417    0.0000 P   0  0  3  0  0  0           0  0  0
    7.1792   -3.6417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4667   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.0500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9000   -3.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.0792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -6.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6125   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -6.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -3.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    1.4375   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1167   -5.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4667   -4.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -4.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875   -2.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6125   -2.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1792   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6500   -3.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -2.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3250   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7542   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -3.5542    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0542   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0750   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8000   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6625   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6125   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -7.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -6.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -7.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 10  1  0     0  0
  6  2  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12  1  1  0     0  0
 13  5  2  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16  9  1  0     0  0
 17 16  1  0     0  0
 18  5  1  0     0  0
 19 18  2  0     0  0
 20  2  2  0     0  0
 21  4  2  0     0  0
 22  6  1  0     0  0
 23  9  2  0     0  0
 24 15  2  0     0  0
 25 12  2  0     0  0
 26 15  1  0     0  0
 27 16  1  0     0  0
 28  3  1  0     0  0
 29  2  1  0     0  0
 30 12  1  0     0  0
 31  8  1  0     0  0
 32 26  1  0     0  0
 33 22  1  0     0  0
 34 32  1  0     0  0
 35 40  1  0     0  0
 36 31  1  0     0  0
 37 18  1  0     0  0
 38 27  1  0     0  0
 39 19  1  0     0  0
 40 36  1  0     0  0
 41 33  1  0     0  0
 42 33  2  0     0  0
 43 34  2  0     0  0
 44 34  1  0     0  0
 45 35  2  0     0  0
 46 35  1  0     0  0
 47 38  1  0     0  0
 48 38  1  0     0  0
 49 37  2  0     0  0
 50 49  1  0     0  0
 51 46  2  0     0  0
 52 45  1  0     0  0
 53 42  1  0     0  0
 54 43  1  0     0  0
 55 44  2  0     0  0
 56 41  2  0     0  0
 57 55  1  0     0  0
 58 53  2  0     0  0
 59 51  1  0     0  0
 11 19  1  0     0  0
 39 50  2  0     0  0
 52 59  2  0     0  0
 56 58  1  0     0  0
 54 57  2  0     0  0
M  END

><pIC50 value against TTDC00104>
7.39794000867204

><pIC50 value against TTDR01266>
8.15490195998574

$$$$

  SciTegic01161211243D

 30 31  0  0  0  0            999 V2000
   14.3260   -8.9650    0.0000 C   0  0
   14.3246   -9.7925    0.0000 C   0  0
   15.0377  -10.2055    0.0000 C   0  0
   15.7569   -9.7921    0.0000 C   0  0
   15.7538   -8.9609    0.0000 C   0  0
   15.0357   -8.5522    0.0000 C   0  0
   15.0366  -11.0256    0.0000 C   0  0
   14.3198  -11.4363    0.0000 C   0  0
   14.3180  -12.2605    0.0000 C   0  0
   15.0324  -12.6750    0.0000 C   0  0
   15.7499  -12.2593    0.0000 C   0  0
   15.7481  -11.4364    0.0000 C   0  0
   15.0317   -7.7272    0.0000 S   0  0
   15.0241   -6.8979    0.0000 N   0  0
   15.8567   -7.7214    0.0000 O   0  0
   14.2068   -7.7372    0.0000 O   0  0
   15.7348   -6.4789    0.0000 C   0  0
   16.4530   -6.8848    0.0000 C   0  0
   17.1637   -6.4658    0.0000 N   0  0
   16.4606   -7.7098    0.0000 O   0  0
   17.8819   -6.8717    0.0000 O   0  0
   14.3059   -6.4920    0.0000 O   0  0
   14.2983   -5.6670    0.0000 C   0  0
   13.5802   -5.2611    0.0000 C   0  0
   15.0091   -5.2480    0.0000 C   0  0
   15.0322  -13.5000    0.0000 O   0  0
   14.3175  -13.9122    0.0000 C   0  0
   14.3173  -14.7372    0.0000 C   0  0
   13.6027  -15.1495    0.0000 C   0  0
   13.6024  -15.9745    0.0000 C   0  0
  3  4  2  0
 13 15  2  0
  7  8  2  0
 13 16  2  0
 14 17  1  0
  8  9  1  0
 17 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  2  0
 18 20  2  0
  2  3  1  0
 19 21  1  0
 10 11  1  0
 14 22  1  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 23 25  1  0
  3  7  1  0
 10 26  1  0
  6  1  1  0
 26 27  1  0
  6 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00104>
8.25963731050576

><pIC50 value against TTDR01266>
6.2518119729938

$$$$

          11280714562D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
    2.7125   -1.1250    0.0000 S   0  0  3  0  0  0           0  0  0
    3.3125   -1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -0.6042    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2042   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1125   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7042   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -1.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8000   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.2167   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0250   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4833   -1.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 14  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  5  1  0     0  0
 12  5  2  0     0  0
  3 13  1  1     0  0
 14 12  1  0     0  0
 15 11  2  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18  4  1  0     0  0
 19 20  1  0     0  0
 20 17  2  0     0  0
 21 16  1  0     0  0
 22 19  1  0     0  0
 23 13  1  0     0  0
 24 13  1  0     0  0
 25 22  1  0     0  0
  8 15  1  0     0  0
 21 19  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.52287874528034

><pIC50 value against TTDR01266>
7.97469413473523

$$$$

  CDK    5/12/10,14:52

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.1944  -15.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1932  -15.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081  -16.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6245  -15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6216  -15.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9063  -14.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038  -13.8747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6170  -13.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4833  -13.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1000  -14.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3306  -13.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0433  -13.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0413  -12.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206  -12.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108  -12.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798  -14.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7655  -15.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7657  -15.9378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509  -14.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7527  -12.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4692  -12.6293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814  -12.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1783  -11.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4570  -10.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7478  -11.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796  -13.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15  8  1  0  0  0  0 
  3  4  2  0  0  0  0 
  1 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  7  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  7 10  2  0  0  0  0 
 20 21  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
 13 20  1  0  0  0  0 
  6  1  1  0  0  0  0 
 16 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
5.61978875828839

><pIC50 value against TTDR01266>
5.72124639904717

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 34  0     0  0            999 V2000
    5.3000   -6.1667    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7750   -5.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8667   -4.0542    0.0000 N   0  3  0  0  0  0           0  0  0
    4.2542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -5.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -7.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3917   -4.3542    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7750   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -8.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2125   -6.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7292   -5.2625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -8.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3375   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -7.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3417   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -6.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -5.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2125   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -9.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -9.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9042   -9.4875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  2  1  0     0  0
  5 11  1  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 22  1  0     0  0
 11 24  1  0     0  0
 12  3  1  0     0  0
 13  2  1  0     0  0
 14  3  2  0     0  0
 15  5  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19 15  1  0     0  0
 20  7  1  0     0  0
 21  7  2  0     0  0
 22 29  2  0     0  0
 23 28  1  0     0  0
 24 26  2  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 25  2  0     0  0
 29 25  1  0     0  0
 30 18  1  0     0  0
 31 19  1  0     0  0
 32 19  1  0     0  0
 33 19  1  0     0  0
 27 24  1  0     0  0
 23 10  2  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
8.04575749056067

><pIC50 value against TTDR01266>
8.04575749056067

$$$$

          11280715122D 1   1.00000     0.00000     0

 35 37  0     0  0            999 V2000
   -2.5833   -3.6667    0.0000 S   0  0  3  0  0  0           0  0  0
    2.4167   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -3.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5917   -3.2375    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7042   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1375   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4125   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -2.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2750   -1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1583   -1.1875    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.9958   -2.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1625   -4.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9875   -0.7750    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.3000   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833   -2.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4458    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -4.0500    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.8708    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9875    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0208   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7333   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1500    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8708    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7333   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10 17  1  0     0  0
 11 14  1  0     0  0
 12 11  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  1  2  0     0  0
 16  1  2  0     0  0
 17 12  1  0     0  0
 18  1  1  0     0  0
 19  8  2  0     0  0
 20 10  2  0     0  0
 21 11  2  0     0  0
 22 14  1  0     0  0
 23  7  1  0     0  0
 24 22  1  0     0  0
 25 17  1  0     0  0
 26 18  2  0     0  0
 27 18  1  0     0  0
 28 24  1  0     0  0
 29 24  2  0     0  0
 30 27  2  0     0  0
 31 26  1  0     0  0
 32 29  1  0     0  0
 33 28  2  0     0  0
 34 32  2  0     0  0
 35 30  1  0     0  0
 35 31  2  0     0  0
 34 33  1  0     0  0
  9  7  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.30102999566398

><pIC50 value against TTDR01266>
5.30102999566398

$$$$

          11290715552D 1   1.00000     0.00000     0

 25 26  0     1  0            999 V2000
   11.9929  -18.8273    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7039  -18.4089    0.0000 C   0  0  1  0  0  0           0  0  0
   12.6970  -17.5839    0.0000 C   0  0  3  0  0  0           0  0  0
   13.4080  -17.1654    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9791  -17.1774    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4218  -18.8154    0.0000 P   0  0  3  0  0  0           0  0  0
   14.0042  -19.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   13.9207  -18.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9258  -19.4746    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2750  -18.4208    0.0000 S   0  0  3  0  0  0           0  0  0
   10.5583  -18.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8660  -19.1373    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6857  -17.7053    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5600  -17.1762    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8442  -16.7638    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1276  -17.1782    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1314  -18.0094    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8478  -18.4181    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4121  -16.7676    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4122  -15.9383    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6975  -15.5278    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9831  -15.9423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9880  -16.7715    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7033  -17.1783    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6957  -14.7028    0.0000 F   0  0  0  0  0  0           0  0  0
 10 13  2  0     0  0
  6  7  2  0     0  0
 11 14  2  0     0  0
  3  4  1  0     0  0
 14 15  1  0     0  0
  6  8  1  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  6  9  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
  3  5  1  0     0  0
 16 19  1  0     0  0
  1 10  1  0     0  0
 19 20  2  0     0  0
  2  3  1  1     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  2  6  1  0     0  0
 22 23  1  0     0  0
 10 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 21 25  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.27572413039921

><pIC50 value against TTDR01266>
8.61978875828839

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    8.9125    1.4000    0.0000 C   0  0
    8.1958    0.9917    0.0000 C   0  0
    8.1912    0.1714    0.0000 C   0  0
    8.9014   -0.2467    0.0000 O   0  0
    9.6181    0.1616    0.0000 C   0  0
    9.6245    0.9881    0.0000 C   0  0
   10.3444    1.4000    0.0000 C   0  0
   10.3432    0.5727    0.0000 C   0  0
   11.0581    0.1598    0.0000 C   0  0
   11.7745    0.5731    0.0000 C   0  0
   11.7716    1.4037    0.0000 C   0  0
   11.0563    1.8128    0.0000 C   0  0
   12.4873    0.1580    0.0000 N   0  0
   12.4866   -0.6680    0.0000 C   0  0
   13.1976   -1.0792    0.0000 C   0  0
   13.9139   -0.6691    0.0000 N   0  0
   13.9146    0.1568    0.0000 C   0  0
   13.1990    0.5727    0.0000 C   0  0
   14.6236   -1.0791    0.0000 C   0  0
   14.6204   -1.9052    0.0000 C   0  0
   15.3331   -2.3192    0.0000 C   0  0
   16.0495   -1.9083    0.0000 C   0  0
   16.0487   -1.0790    0.0000 C   0  0
   15.3354   -0.6687    0.0000 C   0  0
    9.6298    1.8124    0.0000 S   0  0
    8.2009    1.8120    0.0000 C   0  0
    7.4865    1.3994    0.0000 N   0  0
    8.2007    2.6370    0.0000 O   0  0
    6.7719    1.8117    0.0000 O   0  0
    9.0417    2.4000    0.0000 O   0  0
   10.2125    2.4000    0.0000 O   0  0
   16.7636   -2.3214    0.0000 Cl  0  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 10 13  1  0
  2  3  1  0
  9 10  2  0
 19 20  2  0
  3  4  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  4  5  1  0
 22 23  1  0
 11 12  2  0
 23 24  2  0
 24 19  1  0
 16 19  1  0
 12  7  1  0
  7 25  1  0
 25  1  1  0
 13 14  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 26 28  2  0
  1  2  1  0
 27 29  1  0
  7  8  2  0
 25 30  2  0
  1  6  1  0
 25 31  2  0
  8  9  1  0
 22 32  1  0
M  END

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDR01266>
6

$$$$

          11280715232D 1   1.00000     0.00000     0

 32 32  0     0  0            999 V2000
    6.1625   -3.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4500   -3.4042    0.0000 S   0  0  3  0  0  0           0  0  0
    6.1792   -4.6042    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8917   -5.0000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7500   -3.0000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7375   -0.5542    0.0000 N   0  3  0  0  0  0           0  0  0
    6.9167   -5.8125    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -4.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8542   -3.3667    0.0000 F   0  0  0  0  0  0           0  0  0
    5.6042   -4.3792    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7375    0.2583    0.0000 O   0  5  0  0  0  0           0  0  0
    3.9417   -0.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875   -5.0292    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7417   -4.0167    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5875   -4.5750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3292   -5.5875    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -3.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3292   -2.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6292   -6.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    6.2125   -6.2375    0.0000 F   0  0  0  0  0  0           0  0  0
    7.4792   -5.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6292   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6 10  1  0     0  0
  7  4  1  0     0  0
  8  5  1  0     0  0
  9 12  1  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13  2  2  0     0  0
 14  2  2  0     0  0
 15  1  1  0     0  0
 16  1  1  0     0  0
 17  6  1  0     0  0
 18  6  2  0     0  0
 19  3  1  0     0  0
 20  3  1  0     0  0
 21  4  1  0     0  0
 22  4  1  0     0  0
 23 11  2  0     0  0
 24 11  1  0     0  0
 25  7  1  0     0  0
 26  7  1  0     0  0
 27  7  1  0     0  0
 28 24  1  0     0  0
 29  9  2  0     0  0
 30 10  2  0     0  0
 31 29  1  0     0  0
 32 31  2  0     0  0
 30 32  1  0     0  0
M  CHG  2   6   1  17  -1
M  END

><pIC50 value against TTDC00104>
8.43179827593301

><pIC50 value against TTDR01266>
8.25963731050576

$$$$

          11280715052D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    3.4792   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -5.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6625   -2.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2375   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.8542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0917   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5667   -2.2500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0500   -3.1542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4708   -2.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125   -3.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  8  2  0     0  0
 11 13  1  0     0  0
 12  2  1  0     0  0
 13 12  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 16 11  2  0     0  0
 17  7  1  0     0  0
 18 11  1  0     0  0
 19 18  1  0     0  0
 20  8  1  0     0  0
 12 21  1  1     0  0
 22 10  1  0     0  0
 23 17  1  0     0  0
 24 21  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 29  1  0     0  0
 28 24  1  0     0  0
 29 28  1  0     0  0
 30 20  2  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
  3 10  1  0     0  0
 22 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.18045606445813

><pIC50 value against TTDR01266>
8.79588001734407

$$$$

          11280715052D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
    4.3375   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.1250    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1542   -2.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7417   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.3667    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2042   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1125   -2.0667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.1625   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2042   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1125   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -1.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7250   -2.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5417   -2.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0250   -2.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1625   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.2875   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  1     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 26 22  1  0     0  0
 27 21  2  0     0  0
 28 27  1  0     0  0
 11  3  1  0     0  0
 23 28  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.35654732351381

><pIC50 value against TTDR01266>
9.34678748622466

$$$$

          11280714592D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    5.7042   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1792   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2667   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    4.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -7.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0125   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1792   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6125   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2667   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8 16  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  2  1  0     0  0
 12  3  2  0     0  0
 13  5  2  0     0  0
 14  5  1  0     0  0
 15 18  1  0     0  0
 16 19  2  0     0  0
 17 11  1  0     0  0
 18 17  2  0     0  0
 19 17  1  0     0  0
 20 14  1  0     0  0
 21  9  2  0     0  0
 22  9  1  0     0  0
 23 22  2  0     0  0
 24 21  1  0     0  0
 25 23  1  0     0  0
 24 25  2  0     0  0
 15  8  2  0     0  0
M  CHG  2   3   1  10  -1
M  END

><pIC50 value against TTDC00104>
7.74472749489669

><pIC50 value against TTDR01266>
7.61978875828839

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
    0.5820   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -3.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -3.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -2.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -4.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -4.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -1.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    0.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -0.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    1.2837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2430    1.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    2.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    2.5212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8469    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    3.3462    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    3.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6926    3.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
5.95860731484178

><pIC50 value against TTDR01266>
6.15490195998574

$$$$

          11280715112D 1   1.00000     0.00000     0

 45 48  0     0  0            999 V2000
    4.7917   -1.9375    0.0000 P   0  0  3  0  0  0           0  0  0
    3.3667   -1.9417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0875   -2.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7792   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -1.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9417   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -5.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6542   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4500   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -2.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    9.0792   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -3.1625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9375   -1.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0167   -2.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8000   -2.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2292   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8000   -0.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   10.5292   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042   -3.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -4.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1958   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6250   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9750   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2083   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125   -1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9208   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4 15  1  0     0  0
  5 11  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  6  1  0     0  0
 10  4  2  0     0  0
 11  1  1  0     0  0
 12  9  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15 12  1  0     0  0
 16 14  2  0     0  0
 17  1  2  0     0  0
 18  3  1  0     0  0
 19  5  1  0     0  0
 20  6  2  0     0  0
 21  7  2  0     0  0
 22 13  2  0     0  0
 23  7  1  0     0  0
 24  1  1  0     0  0
 25 13  1  0     0  0
 26 23  1  0     0  0
 27 18  1  0     0  0
 28 26  1  0     0  0
 29 14  1  0     0  0
 30 19  1  0     0  0
 31 16  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 28  2  0     0  0
 36 30  1  0     0  0
 37 30  1  0     0  0
 38 29  2  0     0  0
 39 38  1  0     0  0
 40 33  2  0     0  0
 41 32  1  0     0  0
 42 35  1  0     0  0
 43 34  2  0     0  0
 44 42  2  0     0  0
 45 40  1  0     0  0
 45 41  2  0     0  0
 16  8  1  0     0  0
 44 43  1  0     0  0
 39 31  2  0     0  0
M  END

><pIC50 value against TTDC00104>
6.69464863055338

><pIC50 value against TTDR01266>
7.39794000867204

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    5.7000   -7.2250    0.0000 S   0  0  3  0  0  0           0  0  0
    5.1750   -6.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2625   -5.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    6.2167   -7.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -6.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -7.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7500   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -5.4125    0.0000 O   0  5  0  0  0  0           0  0  0
    5.1750   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6042   -7.2250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -6.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -6.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7292   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2625   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -7.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2500   -6.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10 17  2  0     0  0
 11  3  1  0     0  0
 12  2  1  0     0  0
 13  3  2  0     0  0
 14  6  2  0     0  0
 15  6  1  0     0  0
 16 21  2  0     0  0
 17 22  1  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20  4  2  0     0  0
 21 19  1  0     0  0
 22 19  2  0     0  0
 23 15  1  0     0  0
 24  7  2  0     0  0
 25 20  1  0     0  0
 26 25  2  0     0  0
 27 18  2  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
 18 26  1  0     0  0
 27 29  1  0     0  0
 10 16  1  0     0  0
M  CHG  2   3   1  11  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDR01266>
7.82390874094432

$$$$

          11280714552D 1   1.00000     0.00000     0

 39 41  0     1  0            999 V2000
    9.3750   -3.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6625   -4.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.9542    0.0000 P   0  0  3  0  0  0           0  0  0
    7.9417   -3.9417    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0917   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
   10.8042   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -5.1667    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5125   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8000   -3.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -4.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0917   -3.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6500   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6792   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5250   -5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -2.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3625   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -4.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8042   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.2292    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  1  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  5  8  1  6     0  0
  9  3  2  0     0  0
 10  2  2  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13  3  1  0     0  0
 14  6  1  0     0  0
 15  3  1  0     0  0
 16 13  1  0     0  0
 17 23  1  0     0  0
 18 17  1  0     0  0
 19 11  1  0     0  0
 20 16  2  0     0  0
 21 20  1  0     0  0
 22 16  1  0     0  0
 23 22  2  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26  8  1  0     0  0
 27  8  1  0     0  0
 28  8  1  0     0  0
 29 14  1  0     0  0
 30 24  1  0     0  0
 31 24  2  0     0  0
 32 25  2  0     0  0
 33 25  1  0     0  0
 34 30  2  0     0  0
 35 32  1  0     0  0
 36 33  2  0     0  0
 37 31  1  0     0  0
 38 37  2  0     0  0
 39 36  1  0     0  0
 35 39  2  0     0  0
 17 21  2  0     0  0
 34 38  1  0     0  0
M  END

><pIC50 value against TTDC00104>
8

><pIC50 value against TTDR01266>
9.11350927482752

$$$$

          11280715052D 1   1.00000     0.00000     0

 32 33  0     1  0            999 V2000
    6.7917   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917   -4.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792   -2.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -2.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.1500    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5125   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -3.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0250   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3667   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -2.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8292   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -1.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0750   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5875   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6250   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  1  2  0     0  0
  6  9  1  6     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  2  1  0     0  0
 11  8  2  0     0  0
 12 13  1  0     0  0
 13 10  1  0     0  0
 14  2  2  0     0  0
 15  7  2  0     0  0
 10 16  1  1     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 12  1  0     0  0
 20 19  1  0     0  0
 21  8  1  0     0  0
 22 16  1  0     0  0
 23 11  1  0     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 29  1  0     0  0
 27 22  1  0     0  0
 28 22  1  0     0  0
 29 25  1  0     0  0
 30 21  2  0     0  0
 31 26  1  0     0  0
 32 30  1  0     0  0
  3 11  1  0     0  0
 23 32  2  0     0  0
M  END

><pIC50 value against TTDC00104>
8.33724216831843

><pIC50 value against TTDR01266>
8.18708664335714

$$$$

          11280715232D 1   1.00000     0.00000     0

 27 28  0     0  0            999 V2000
    5.1042   -3.7042    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4042   -3.3000    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3917   -0.8542    0.0000 N   0  3  0  0  0  0           0  0  0
    3.7000   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -2.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -0.0417    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6000   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2875   -3.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9875   -2.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8375   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2875   -2.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8125   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  8  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  1  2  0     0  0
 11  1  2  0     0  0
 12  3  1  0     0  0
 13  3  2  0     0  0
 14  7  2  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  9  1  0     0  0
 18 19  1  0     0  0
 19 17  2  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
 22  5  2  0     0  0
 23 18  1  0     0  0
 24  6  2  0     0  0
 25 23  1  0     0  0
 26 22  1  0     0  0
 27 26  2  0     0  0
 20 18  2  0     0  0
 24 27  1  0     0  0
M  CHG  2   3   1  12  -1
M  END

><pIC50 value against TTDC00104>
7.82390874094432

><pIC50 value against TTDR01266>
7.61978875828839

$$$$

          11280715092D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    6.0625   -2.0667    0.0000 S   0  0  3  0  0  0           0  0  0
    5.4792   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9625   -2.2167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9417   -4.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3125   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2125   -2.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9542   -2.8167    0.0000 C   0  0  3  0  0  0           0  0  0
    5.4625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6750   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6375   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1542   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.7167   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9125   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2250   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7000   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7500   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3250   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4 11  1  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  1  2  0     0  0
 10  3  1  0     0  0
 11 20  1  0     0  0
 12 19  1  0     0  0
 13  5  2  0     0  0
 14 21  2  0     0  0
 15 14  1  0     0  0
 16  6  2  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19 10  1  0     0  0
 20 10  1  0     0  0
 21 18  1  0     0  0
 22 17  2  0     0  0
 23 15  2  0     0  0
 24 15  1  0     0  0
 25  5  1  0     0  0
 26  6  1  0     0  0
 27 29  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 22 14  1  0     0  0
 12  4  1  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9

><pIC50 value against TTDR01266>
8.56863623584101

$$$$

  Mrv0541 04051115152D          

 26 27  0  0  0  0            999 V2000
    0.5328   -1.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328   -3.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -3.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -2.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2473   -0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    1.3111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922    1.3111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5328    2.1361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    2.5486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8961    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8961    1.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    3.3736    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    4.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    3.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00104>
8.82390874094432

><pIC50 value against TTDR01266>
9.22184874961636

$$$$

          11280715212D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
    3.3417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8625   -4.5250    0.0000 C   0  0  1  0  0  0           0  0  0
    2.8167   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -5.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3625   -4.1917    0.0000 C   0  0  1  0  0  0           0  0  0
    2.3042   -4.2292    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8292   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2625   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -5.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2625   -3.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0375   -2.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -4.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542   -6.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -4.9417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  7  1  0     0  0
  7 11  1  1     0  0
 12  3  2  0     0  0
 13  9  2  0     0  0
 14 11  1  0     0  0
 15  9  1  0     0  0
 16 14  2  0     0  0
  6 17  1  6     0  0
 18 16  1  0     0  0
 19 15  1  0     0  0
 20  4  1  0     0  0
 21 18  1  0     0  0
 22  5  1  0     0  0
 23 24  2  0     0  0
 24 14  1  0     0  0
 25 23  1  0     0  0
 26 21  1  0     0  0
 27 20  2  0     0  0
 28 27  1  0     0  0
  2 29  1  1     0  0
  5  8  1  0     0  0
 28 22  2  0     0  0
 18 25  2  0     0  0
M  END

><pIC50 value against TTDC00104>
5.18045606445813

><pIC50 value against TTDR01266>
5.92372374459578

$$$$

  CDK    9/16/09,9:57

 52 55  0  0  0  0  0  0  0  0999 V2000
    7.7166   -5.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5398   -5.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9506   -4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5393   -4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7130   -4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3059   -4.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809   -4.9165    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   -4.9124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.6000   -4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7776   -5.7374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743   -4.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0090   -4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8339   -4.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429   -3.4712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2500   -4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5929   -3.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0019   -2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9873   -1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707   -1.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605   -2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8468   -0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569    0.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0009    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3341    0.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4273   -0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5768    2.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4858    3.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7293    3.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631    2.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1575    2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.2920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.0679   -3.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4839   -4.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0750   -4.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4910   -5.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0841   -6.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3180   -5.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3019   -2.7466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0608   -2.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7108   -2.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5358   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2877    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6939    0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4600    0.1081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9518   -2.7384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9448   -1.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 20 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 13 15  2  0  0  0  0 
 30 31  2  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 12 16  1  1  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 25 28  1  0  0  0  0 
  3  8  1  0  0  0  0 
 32 34  1  0  0  0  0 
 16 17  1  0  0  0  0 
 14 35  1  0  0  0  0 
 17 18  1  0  0  0  0 
 35 36  1  0  0  0  0 
 35 37  1  6  0  0  0 
  8  9  1  0  0  0  0 
 37 38  1  0  0  0  0 
  4  5  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 39 40  1  0  0  0  0 
 39 41  2  0  0  0  0 
 19 20  2  0  0  0  0 
 36 42  1  0  0  0  0 
 20 21  1  0  0  0  0 
 36 43  2  0  0  0  0 
 21 17  2  0  0  0  0 
 42 44  1  0  0  0  0 
  2  3  1  0  0  0  0 
 44 45  1  0  0  0  0 
  8 11  2  0  0  0  0 
 44 46  1  1  0  0  0 
 22 23  2  0  0  0  0 
 46 47  1  0  0  0  0 
  5  6  2  0  0  0  0 
 47 48  1  0  0  0  0 
 23 24  1  0  0  0  0 
  9 12  1  0  0  0  0 
 48 49  1  0  0  0  0 
 48 50  2  0  0  0  0 
 24 25  2  0  0  0  0 
 45 51  2  0  0  0  0 
  6  1  1  0  0  0  0 
 45 52  1  0  0  0  0 
M  END

><pIC50 value against TTDC00104>
6.71669877129645

><pIC50 value against TTDR01266>
6.56703070912559

$$$$

          11280715142D 1   1.00000     0.00000     0

 10 10  0     0  0            999 V2000
    4.3667   -2.6750    0.0000 P   0  0  3  0  0  0           0  0  0
    5.0792   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5125   -2.2625    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3667   -1.8500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5125   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2292   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6542   -2.2625    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  4  1  0     0  0
  7  4  1  0     0  0
  8  2  2  0     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
  6  7  1  0     0  0
M  END

><pIC50 value against TTDC00104>
6.30102999566398

><pIC50 value against TTDR01266>
6.69897000433602

$$$$

          11280714532D 1   1.00000     0.00000     0

 32 34  0     0  0            999 V2000
    3.8417    0.6875    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.6958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9792    1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4250    0.1083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    2.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6917    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750    1.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    1.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9750    3.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4500    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  1  2  0     0  0
  8  9  1  0     0  0
  9 15  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  5  1  0     0  0
 14 12  1  0     0  0
 15 13  2  0     0  0
 16  8  1  0     0  0
 17  8  1  0     0  0
 18  3  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 21 18  1  0     0  0
 22 21  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 20  1  0     0  0
 26 20  2  0     0  0
 27 23  1  0     0  0
 28 24  2  0     0  0
 29 26  1  0     0  0
 30 25  2  0     0  0
 31 29  2  0     0  0
 32 28  1  0     0  0
  9 14  2  0     0  0
 27 32  2  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.76955107862173

><pIC50 value against TTDR01266>
5.52287874528034

$$$$

          11280715492D 1   1.00000     0.00000     0

 28 28  0     1  0            999 V2000
    0.1792  -20.0467    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8097  -20.0635    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4183  -20.8358    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0285  -20.8715    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1919  -21.1211    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8113  -21.0988    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1919  -21.9315    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8491  -21.9994    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4177  -22.1739    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9823  -22.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3589  -22.9653    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9968  -22.9678    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3497  -23.2325    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6651  -19.3800    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3167  -19.4127    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1375  -19.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5499  -18.6980    0.0000 C   0  0  3  0  0  0           0  0  0
   -2.5501  -20.1269    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3749  -18.6978    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.1372  -17.9836    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3122  -17.9837    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8996  -17.2693    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8999  -18.6983    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7872  -17.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875  -19.4122    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3746  -17.2689    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6122  -17.9831    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.0246  -17.2686    0.0000 O   0  0  0  0  0  0           0  0  0
  1 14  2  0     0  0
  1  3  1  0     0  0
  2 15  1  0     0  0
  2  4  1  6     0  0
 15 16  1  0     0  0
  3  5  1  0     0  0
 16 17  1  0     0  0
  4  6  1  0     0  0
 16 18  2  0     0  0
  5  7  1  0     0  0
 17 19  1  0     0  0
  6  8  1  0     0  0
 17 20  1  0     0  0
  7  9  1  0     0  0
 20 21  1  0     0  0
  8 10  1  0     0  0
 21 22  1  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
 10 12  1  0     0  0
 19 24  1  0     0  0
 11 13  1  0     0  0
 19 25  1  6     0  0
 12 13  1  0     0  0
 24 26  2  0     0  0
  1  2  1  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
7.69897000433602

><pIC50 value against TTDR01266>
7.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 40  0     0  0            999 V2000
    5.2625   -5.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8667   -7.9250    0.0000 S   0  0  3  0  0  0           0  0  0
    4.7417   -4.9250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8625   -7.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8375   -3.1125    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3417   -7.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -8.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9625   -5.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5792   -4.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4667   -7.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2625   -7.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3417   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3625   -3.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    4.7417   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -2.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -7.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1750   -5.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792   -8.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -6.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8500   -9.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2917   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8125   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -9.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -9.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417  -10.3375    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  1  2  0     0  0
 12  1  2  0     0  0
 13 27  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 28  1  0     0  0
 17  5  1  0     0  0
 18  3  1  0     0  0
 19  5  2  0     0  0
 20  6  2  0     0  0
 21 10  2  0     0  0
 22  8  2  0     0  0
 23  8  1  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 34  2  0     0  0
 27 35  1  0     0  0
 28 33  1  0     0  0
 29 18  1  0     0  0
 30 36  1  0     0  0
 31 10  1  0     0  0
 32 22  1  0     0  0
 33 23  2  0     0  0
 34 29  1  0     0  0
 35 29  2  0     0  0
 36 25  2  0     0  0
 37 24  1  0     0  0
 38 30  1  0     0  0
 32 28  2  0     0  0
 13 26  1  0     0  0
 37 30  2  0     0  0
M  CHG  2   5   1  17  -1
M  END

><pIC50 value against TTDC00104>
7.79588001734407

><pIC50 value against TTDR01266>
7.67778070526608

$$$$

          11280715052D 1   1.00000     0.00000     0

 35 37  0     1  0            999 V2000
    4.7875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -5.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -2.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6625   -2.9625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6167   -2.9625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.3792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -2.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792   -2.6625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5250   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0500   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -2.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -2.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9625   -2.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8167   -3.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0667   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1875   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3792   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7375   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  1  0     0  0
  3  5  1  0     0  0
  4  6  1  0     0  0
  5  8  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8 10  1  6     0  0
  9  1  1  0     0  0
 10  1  1  0     0  0
 11  3  1  0     0  0
 12  9  2  0     0  0
 13 15  1  0     0  0
 14  7  1  0     0  0
 15 11  1  0     0  0
 16  3  2  0     0  0
 17  2  2  0     0  0
 11 18  1  1     0  0
 19 13  2  0     0  0
 20 14  1  0     0  0
 21 13  1  0     0  0
 22 21  1  0     0  0
 23  9  1  0     0  0
 24 18  1  0     0  0
 25 12  1  0     0  0
 14 26  1  1     0  0
 27 20  1  0     0  0
 28 20  2  0     0  0
 29 24  1  0     0  0
 30 24  1  0     0  0
 31 23  2  0     0  0
 32 31  1  0     0  0
 33 28  1  0     0  0
 34 27  2  0     0  0
 35 33  2  0     0  0
  4 12  1  0     0  0
 25 32  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00104>
9.19382002601611

><pIC50 value against TTDR01266>
9.1249387366083

$$$$

          11280714592D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    4.1792   -7.2292    0.0000 S   0  0  3  0  0  0           0  0  0
    7.8500   -7.2167    0.0000 S   0  0  3  0  0  0           0  0  0
    3.6542   -6.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.2792   -7.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7500   -5.1167    0.0000 N   0  3  0  0  0  0           0  0  0
    6.8167   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -7.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4917   -6.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6167   -6.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -6.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6500   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2542   -7.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167   -7.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -5.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    3.6542   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7500   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7292   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -7.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0917   -7.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -6.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -5.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2167   -8.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667   -7.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -8.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5500   -7.8250    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  6  1  0     0  0
  5 13  1  0     0  0
  6 16  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  1  2  0     0  0
 10  1  2  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13 25  2  0     0  0
 14  2  2  0     0  0
 15  2  2  0     0  0
 16 21  1  0     0  0
 17  2  1  0     0  0
 18  5  1  0     0  0
 19  3  1  0     0  0
 20  5  2  0     0  0
 21 12  2  0     0  0
 22  6  2  0     0  0
 23 11  2  0     0  0
 24 28  2  0     0  0
 25 29  1  0     0  0
 26 19  1  0     0  0
 27 11  1  0     0  0
 28 26  1  0     0  0
 29 26  2  0     0  0
 30  7  2  0     0  0
 31 30  1  0     0  0
 32 31  2  0     0  0
 33 17  2  0     0  0
 34 17  1  0     0  0
 35 34  2  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 21 32  1  0     0  0
 24 13  1  0     0  0
 36 37  2  0     0  0
M  CHG  2   5   1  18  -1
M  END

><pIC50 value against TTDC00104>
7.72124639904717

><pIC50 value against TTDR01266>
7.56863623584101

$$$$

          03140815512D 1   1.00000     0.00000     0

 28 29  0     1  0            999 V2000
   13.0394   -4.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7538   -4.6155    0.0000 C   0  0  1  0  0  0           0  0  0
   13.0394   -3.3780    0.0000 O   0  0  0  0  0  0           0  0  0
   13.7538   -5.4405    0.0000 C   0  0  3  0  0  0           0  0  0
   14.4683   -5.8530    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0394   -5.8530    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4683   -4.2030    0.0000 N   0  0  3  0  0  0           0  0  0
   12.3249   -4.6155    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4683   -3.3780    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1828   -4.6155    0.0000 S   0  0  3  0  0  0           0  0  0
   15.8907   -5.0235    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8887   -5.8416    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5958   -6.2495    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3040   -5.8402    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3007   -5.0190    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5931   -4.6148    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7706   -5.3302    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6019   -3.9049    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1828   -2.9654    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8957   -3.3829    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6097   -2.9711    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6101   -2.1452    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8906   -1.7328    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1796   -2.1470    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0195   -6.2512    0.0000 O   0  0  0  0  0  0           0  0  0
   18.0213   -7.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7367   -7.4871    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7385   -8.3121    0.0000 F   0  0  0  0  0  0           0  0  0
  2  4  1  6     0  0
 14 15  1  0     0  0
  1  8  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 10 17  2  0     0  0
  7  9  1  0     0  0
 10 18  2  0     0  0
  4  5  1  0     0  0
  9 19  1  0     0  0
  7 10  1  0     0  0
 19 20  2  0     0  0
  1  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  4  6  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 14 25  1  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
  2  7  1  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00104>
5.25258819211358

><pIC50 value against TTDR01266>
5.60906489289662

$$$$

          11280714442D 1   1.00000     0.00000     0

 33 35  0     1  0            999 V2000
    2.9417   -1.4375    0.0000 S   0  0  3  0  0  0           0  0  0
    2.9417   -2.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7167   -4.8125    0.0000 S   0  0  3  0  0  0           0  0  0
    2.1917   -2.6167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3542   -4.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5167   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1417   -1.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7167   -5.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9167   -5.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5375   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5167   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8042   -2.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9417   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -5.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1167   -0.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0167   -4.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7042   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.5125    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 11  1  0     0  0
  4  6  1  6     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  7  1  0     0  0
 12  1  2  0     0  0
 13  1  2  0     0  0
 14  3  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  6  2  0     0  0
 18  6  1  0     0  0
 19  9  1  0     0  0
 20  9  2  0     0  0
 21 10  2  0     0  0
 22 10  1  0     0  0
 23 27  1  0     0  0
 24 28  2  0     0  0
 25 21  1  0     0  0
 26 19  2  0     0  0
 27 22  2  0     0  0
 28 20  1  0     0  0
 29 18  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 24 26  1  0     0  0
  5 16  1  0     0  0
 25 23  2  0     0  0
M  END

><pIC50 value against TTDC00104>
9.30102999566398

><pIC50 value against TTDR01266>
8.74472749489669

$$$$
