
          05270816392D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
   -0.4179   -8.4870    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8375   -9.1990    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4237   -9.9159    0.0000 N   0  0  0  0  0  0           0  0  0
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    9.2844   -9.8828    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9974  -10.2979    0.0000 C   0  0  1  0  0  0           0  0  0
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   -1.6592   -9.1953    0.0000 Br  0  0  0  0  0  0           0  0  0
   10.7104   -9.8895    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2845   -9.0612    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9945  -11.1195    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4305  -12.3585    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
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 12  8  2  0     0  0
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 16 17  2  0     0  0
 17 18  1  0     0  0
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 16 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
 17 29  1  0     0  0
  1  2  2  0     0  0
  2 30  1  0     0  0
  2  3  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
 27 32  2  0     0  0
  4  5  1  0     0  0
 28 33  1  1     0  0
 20 34  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.2839966563652

><pIC50 value against TTDS00269>
6.44369749923271

$$$$

  SciTegic12011113442D

 34 38  0  0  0  0            999 V2000
   -0.9686   -5.7254    0.0000 C   0  0
   -0.9696   -6.5522    0.0000 C   0  0
   -0.2553   -6.9667    0.0000 C   0  0
    0.4602   -6.5519    0.0000 C   0  0
    0.4579   -5.7224    0.0000 C   0  0
   -0.2568   -5.3143    0.0000 C   0  0
    1.1756   -6.9627    0.0000 N   0  0
    1.8891   -6.5486    0.0000 C   0  0
    2.6021   -6.9621    0.0000 N   0  0
    3.3152   -6.5486    0.0000 C   0  0
    3.3137   -5.7227    0.0000 C   0  0
    2.5933   -5.3120    0.0000 C   0  0
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    3.2542   -4.0016    0.0000 C   0  0
    2.9948   -3.2185    0.0000 N   0  0
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    2.1711   -3.2251    0.0000 C   0  0
    1.6182   -2.6169    0.0000 C   0  0
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    0.5646   -3.5806    0.0000 C   0  0
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 16 18  2  0
 17 14  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
  1 23  1  0
 23 24  1  0
  5  6  1  0
 11 12  2  0
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 12 13  1  0
 13  8  2  0
 23 28  1  0
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 27 28  1  0
  1  2  1  0
 26 29  1  0
 12 14  1  0
 29 30  2  0
 14 15  2  0
 29 31  1  0
  4  7  1  0
  3 32  1  0
  3  4  1  0
 32 33  1  0
 15 16  1  0
 11 34  1  0
M  END

><pIC50 value against TTDC00088>
5.56863623584101

><pIC50 value against TTDS00269>
7.05060999335509

$$$$

  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   15.1319   -0.0333    0.0000 C   0  0
   15.1307   -0.8607    0.0000 C   0  0
   15.8456   -1.2735    0.0000 C   0  0
   16.5620   -0.8602    0.0000 C   0  0
   16.5591   -0.0297    0.0000 C   0  0
   15.8438    0.3795    0.0000 C   0  0
   14.4159   -1.2726    0.0000 O   0  0
   15.8454   -2.0985    0.0000 O   0  0
   17.2771   -1.2716    0.0000 O   0  0
   17.2784   -2.0966    0.0000 C   0  0
   15.1308   -2.5109    0.0000 C   0  0
   13.7018   -0.8595    0.0000 C   0  0
   15.8413    1.2045    0.0000 N   0  0
   16.5545    1.6191    0.0000 C   0  0
   17.2681    1.2063    0.0000 N   0  0
   17.9808    1.6203    0.0000 C   0  0
   17.9788    2.4462    0.0000 C   0  0
   17.2581    2.8563    0.0000 C   0  0
   16.5483    2.4400    0.0000 N   0  0
   18.6963    1.2096    0.0000 N   0  0
   19.4098    1.6239    0.0000 C   0  0
   20.1231    1.2095    0.0000 C   0  0
   20.1139    2.8595    0.0000 N   0  0
   19.4039    2.4436    0.0000 C   0  0
   20.8344    2.4490    0.0000 C   0  0
   20.8349    1.6268    0.0000 C   0  0
   21.5460    1.2179    0.0000 C   0  0
   22.2572    1.6301    0.0000 C   0  0
   22.2527    2.4554    0.0000 C   0  0
   21.5410    2.8606    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  3  8  1  0
 16 17  2  0
 17 18  1  0
  4  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 26  1  0
  8 11  1  0
 25 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
  7 12  1  0
  6  1  1  0
 25 26  1  0
  6 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 30 25  2  0
M  END

><pIC50 value against TTDC00088>
6.14813039927023

><pIC50 value against TTDS00269>
8.60205999132796

$$$$

  CDK    5/12/10,14:52

 27 31  0  0  0  0  0  0  0  0999 V2000
   -2.9005   -1.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1885   -0.5708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9005   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -1.3958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -0.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4014   -0.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015   -1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8985    0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9627    1.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4509    2.2391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    1.9802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1388    1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    1.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746   -1.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3926   -2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -2.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7254   -1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -0.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516   -0.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0667   -1.2583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 11  2  0  0  0  0 
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
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 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 23 27  1  1  0  0  0 
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDS00269>
7.38721614328026

$$$$

  Mrv0541 04051115152D          

 26 29  0  0  0  0            999 V2000
   -0.8744   -1.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    2.0668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    1.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7370    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    3.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1659    2.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2495    0.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3645    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4461   -4.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912   -3.2390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9758   -2.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4066   -3.4939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1714   -0.1005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876   -0.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    3.1467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  2  0  0  0  0
 23  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
 10  2  1  0  0  0  0
  3  7  2  0  0  0  0
  5  4  1  0  0  0  0
  4 26  2  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 11 10  2  0  0  0  0
 11 26  1  0  0  0  0
 12 25  2  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDS00269>
5.89962945488244

$$$$

  CDK    5/12/10,14:52

 32 37  0  0  0  0  0  0  0  0999 V2000
   13.4579  -10.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1699   -9.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579   -8.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458   -9.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7459   -9.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9569   -8.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4692   -9.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9568  -10.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4598   -7.8333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1249   -7.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9139   -7.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3956   -6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9075   -6.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1241   -6.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2195   -6.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9360   -7.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320   -6.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8837  -10.3135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9658  -11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7725  -11.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1861  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330   -9.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7816   -9.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5100   -8.7831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1531   -8.6365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4250   -9.7625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2099   -9.2199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2713  -10.0409    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.0720  -10.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5088   -9.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9780   -8.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  2  0  0  0  0 
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 23 27  1  1  0  0  0 
  5  1  1  0  0  0  0 
 25 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.39794000867204

><pIC50 value against TTDS00269>
8.69897000433602

$$$$

  CDK    5/12/10,14:52

 33 38  0  0  0  0  0  0  0  0999 V2000
   13.9662  -18.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6782  -17.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6782  -16.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9662  -16.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2542  -17.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2542  -16.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4652  -16.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9775  -17.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4652  -17.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9682  -15.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6332  -15.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4223  -15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9040  -14.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4158  -14.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6325  -14.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7278  -14.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4443  -15.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4403  -14.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3921  -18.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4741  -18.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2808  -19.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6944  -18.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1413  -17.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2899  -16.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0183  -16.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6615  -16.4365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7180  -17.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9333  -17.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6853  -17.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3842  -18.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1135  -17.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1397  -17.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4401  -16.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 25 27  1  0  0  0  0 
  5  1  1  0  0  0  0 
 23 28  1  1  0  0  0 
  1  2  2  0  0  0  0 
 27 29  2  0  0  0  0 
 12 13  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 11  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.84405698202816

><pIC50 value against TTDS00269>
8.22184874961636

$$$$

  CDK    5/12/10,14:52

 34 39  0  0  0  0  0  0  0  0999 V2000
    5.6829  -10.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -9.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3949   -8.7667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829   -8.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9708   -9.5917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709   -8.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1819   -8.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -9.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1818   -9.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848   -7.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -7.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389   -7.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6206   -6.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1325   -5.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3491   -6.2156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445   -6.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -7.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1570   -6.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1087  -10.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1908  -10.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9975  -11.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4111  -10.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580   -9.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0066   -8.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7350   -8.4748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3781   -8.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6500   -9.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4349   -8.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4023   -9.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014  -10.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8306   -9.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8564   -8.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566   -8.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633   -7.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 23 27  1  1  0  0  0 
  5  1  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 12 13  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 11  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 17 16  1  0  0  0  0 
 25 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.69897000433602

><pIC50 value against TTDS00269>
6.1444808443322

$$$$

  CDK    5/12/10,14:52

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.0412  -17.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532  -17.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532  -16.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0412  -15.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292  -17.2042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3292  -16.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402  -16.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0525  -16.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5402  -17.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432  -15.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082  -14.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4973  -14.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9790  -14.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908  -13.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075  -13.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8028  -14.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5193  -14.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153  -13.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4671  -17.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5491  -18.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558  -18.6154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7694  -17.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2163  -17.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3649  -16.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0933  -16.0873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365  -15.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7930  -16.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0083  -17.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8545  -17.3456    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6550  -17.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0921  -16.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5616  -16.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 15 11  2  0  0  0  0 
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 25 27  1  0  0  0  0 
  5  1  1  0  0  0  0 
 23 28  1  1  0  0  0 
 27 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 32  1  0  0  0  0 
 32 27  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.48280410205003

><pIC50 value against TTDS00269>
8.39794000867204

$$$$

  CDK    9/16/09,9:54

 38 44  0  0  0  0  0  0  0  0999 V2000
   13.0719   -5.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -5.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703   -6.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8853   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001   -5.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0903   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7297   -6.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308   -6.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2309   -5.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0917   -5.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2740   -6.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9033   -5.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6908   -6.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9652   -6.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2780   -6.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3151   -7.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0454   -7.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7295   -7.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7646   -4.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5652   -4.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8011   -4.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.3620    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 15  8  1  0  0  0  0 
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M  END

><pIC50 value against TTDC00088>
5.29242982390206

><pIC50 value against TTDS00269>
5.63827216398241

$$$$

  SciTegic12011113442D

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   13.2242   -9.2774    0.0000 N   0  0
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   12.4240   -9.4533    0.0000 C   0  0
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   11.0493  -13.0596    0.0000 O   0  0
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  1 23  1  0
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 32 33  1  0
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M  END

><pIC50 value against TTDC00088>
5

><pIC50 value against TTDS00269>
7.32790214206428

$$$$

  Mrv0541 04051115152D          

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 31 34  1  0  0  0  0
 33 32  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.98505965020706

><pIC50 value against TTDS00269>
8.69897000433602

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17 18  2  0  0  0  0 
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 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
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M  END

><pIC50 value against TTDC00088>
5.08618614761628

><pIC50 value against TTDS00269>
5.19382002601611

$$$$

  CDK    5/12/10,14:52

 33 38  0  0  0  0  0  0  0  0999 V2000
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 20 21  1  0  0  0  0 
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 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
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 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 25 27  1  0  0  0  0 
  5  1  1  0  0  0  0 
 23 28  1  1  0  0  0 
  1  2  2  0  0  0  0 
 27 29  2  0  0  0  0 
 12 13  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 11  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 27  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.04720755695591

><pIC50 value against TTDS00269>
8.52287874528034

$$$$

          11280715002D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
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    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11  9  1  0     0  0
 12  2  1  0     0  0
 13  3  1  0     0  0
 14  1  1  0     0  0
 15 13  2  0     0  0
 16 12  2  0     0  0
 17 20  1  0     0  0
 18 10  1  0     0  0
 19 21  1  0     0  0
 20 14  1  0     0  0
 21 11  1  0     0  0
 22 18  2  0     0  0
  1 23  1  6     0  0
 20 24  1  1     0  0
 14 25  1  1     0  0
 26 12  1  0     0  0
 27 13  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
 35 32  1  0     0  0
  7 17  1  0     0  0
  9 16  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 28 35  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 34 29  2  0     0  0
M  END

><pIC50 value against TTDC00088>
9.44369749923271

><pIC50 value against TTDS00269>
7.45555986268231

$$$$

  SciTegic12011113442D

 34 38  0  0  0  0            999 V2000
   -2.3387   -1.4540    0.0000 C   0  0
   -2.3399   -2.2813    0.0000 C   0  0
   -1.6251   -2.6941    0.0000 C   0  0
   -0.9087   -2.2808    0.0000 C   0  0
   -0.9116   -1.4504    0.0000 C   0  0
   -1.6269   -1.0413    0.0000 C   0  0
   -1.6273   -3.5145    0.0000 O   0  0
   -0.9130   -3.9270    0.0000 C   0  0
   -0.1937   -2.6921    0.0000 N   0  0
    0.5200   -2.2786    0.0000 C   0  0
    1.2318   -2.6903    0.0000 N   0  0
    1.9450   -2.2775    0.0000 C   0  0
    1.9442   -1.4517    0.0000 C   0  0
    1.2241   -1.0405    0.0000 C   0  0
    0.5137   -1.4558    0.0000 N   0  0
    1.2176   -0.2188    0.0000 C   0  0
    1.8825    0.2696    0.0000 C   0  0
    1.6235    1.0528    0.0000 N   0  0
    0.5478    0.2628    0.0000 N   0  0
    0.8001    1.0492    0.0000 C   0  0
    0.2458    1.6588    0.0000 C   0  0
   -0.5610    1.4833    0.0000 C   0  0
   -0.8105    0.6926    0.0000 C   0  0
   -0.2544    0.0864    0.0000 C   0  0
    2.6573   -1.0371    0.0000 Cl  0  0
   -3.0570   -1.0373    0.0000 N   0  0
   -3.0552   -0.2114    0.0000 C   0  0
   -3.7656    0.2008    0.0000 C   0  0
   -4.4824   -0.2083    0.0000 N   0  0
   -4.4842   -1.0342    0.0000 C   0  0
   -3.7692   -1.4510    0.0000 C   0  0
   -5.1953    0.2067    0.0000 C   0  0
   -5.1924    1.0316    0.0000 O   0  0
   -5.9111   -0.2033    0.0000 C   0  0
  3  7  1  0
 17 18  1  0
 18 20  2  0
 19 16  1  0
 14 16  1  0
  4  9  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 13 25  1  0
 26 27  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
  1 26  1  0
 15 10  1  0
 29 32  1  0
 16 17  2  0
 32 33  2  0
  7  8  1  0
 32 34  1  0
M  END

><pIC50 value against TTDC00088>
5.95860731484178

><pIC50 value against TTDS00269>
8.04575749056067

$$$$

  SciTegic12011113442D

 34 38  0  0  0  0            999 V2000
   -0.6207  -11.3116    0.0000 C   0  0
   -0.6217  -12.1384    0.0000 C   0  0
    0.0926  -12.5529    0.0000 C   0  0
    0.8081  -12.1381    0.0000 C   0  0
    0.8058  -11.3087    0.0000 C   0  0
    0.0911  -10.9005    0.0000 C   0  0
    1.5235  -12.5489    0.0000 N   0  0
    2.2370  -12.1348    0.0000 C   0  0
    2.9500  -12.5483    0.0000 N   0  0
    3.6631  -12.1348    0.0000 C   0  0
    3.6616  -11.3089    0.0000 C   0  0
    2.9412  -10.8983    0.0000 C   0  0
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    2.9363  -10.0733    0.0000 C   0  0
    3.6021   -9.5879    0.0000 C   0  0
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    1.9661   -8.2031    0.0000 C   0  0
    1.1614   -8.3782    0.0000 C   0  0
    0.9125   -9.1668    0.0000 C   0  0
    1.4671   -9.7716    0.0000 C   0  0
   -1.3350  -10.8987    0.0000 N   0  0
   -1.3322  -10.0699    0.0000 C   0  0
   -2.0424   -9.6571    0.0000 C   0  0
   -2.7595  -10.0658    0.0000 N   0  0
   -2.7619  -10.8917    0.0000 C   0  0
   -2.0472  -11.3091    0.0000 C   0  0
   -3.4722   -9.6502    0.0000 C   0  0
   -3.4686   -8.8252    0.0000 O   0  0
   -4.1884  -10.0596    0.0000 C   0  0
    0.0924  -13.3779    0.0000 O   0  0
   -0.6222  -13.7903    0.0000 C   0  0
    4.3746  -10.8938    0.0000 Br  0  0
 16 18  2  0
 17 14  1  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  1  0
  4  5  2  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  2  3  2  0
 21 22  2  0
 22 17  1  0
 10 11  1  0
  1 23  1  0
 23 24  1  0
  5  6  1  0
 11 12  2  0
  6  1  2  0
 12 13  1  0
 13  8  2  0
 23 28  1  0
 24 25  1  0
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 27 28  1  0
  1  2  1  0
 26 29  1  0
 12 14  1  0
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 14 15  2  0
 29 31  1  0
  4  7  1  0
  3 32  1  0
  3  4  1  0
 32 33  1  0
 15 16  1  0
 11 34  1  0
M  END

><pIC50 value against TTDC00088>
5.95860731484178

><pIC50 value against TTDS00269>
8.52287874528034

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
   -7.3395   -3.0566    0.0000 N   0  0
   -7.3402   -3.8813    0.0000 N   0  0
   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
   -2.7705   -2.0495    0.0000 C   0  0
   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
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  5  6  2  0
 18 20  2  0
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 20 21  1  0
  2  7  1  0
 21 22  2  0
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 22 23  1  0
  5  9  1  0
 23 24  2  0
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 27 28  1  0
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 34 35  2  0
 35 30  1  0
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 33 36  1  0
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 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDC00088>
8.67162039656126

><pIC50 value against TTDS00269>
7.28718199979215

$$$$

  SciTegic12011113442D

 31 35  0  0  0  0            999 V2000
    5.6415   -0.3976    0.0000 C   0  0
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    6.3548   -1.6389    0.0000 C   0  0
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    6.3534    0.0135    0.0000 C   0  0
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    9.1986    0.8408    0.0000 C   0  0
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    8.5296    1.3184    0.0000 N   0  0
    8.7813    2.1028    0.0000 C   0  0
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    7.4237    2.5358    0.0000 C   0  0
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    4.2150   -0.3951    0.0000 C   0  0
    2.7900    1.2638    0.0000 C   0  0
    2.7936    2.0889    0.0000 O   0  0
    2.0737    0.8545    0.0000 C   0  0
  4  7  1  0
  3  4  1  0
 15 16  1  0
 16 18  2  0
 17 14  1  0
  7  8  1  0
 17 18  1  0
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 18 19  1  0
  4  5  2  0
 19 20  2  0
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 20 21  1  0
  2  3  2  0
 21 22  2  0
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  1  2  1  0
 26 29  1  0
 12 14  1  0
 29 30  2  0
 14 15  2  0
 29 31  1  0
M  END

><pIC50 value against TTDC00088>
7.10790539730952

><pIC50 value against TTDS00269>
6.56863623584101

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
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   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.46980030179692

><pIC50 value against TTDS00269>
6.60205999132796

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1996    1.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4834   -0.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4854    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    0.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    2.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4594    2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372    3.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1964    1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2201    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6236    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    0.6915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4699   -0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3189    3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858    3.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  1  2  2  0  0  0  0 
 11 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.16115090926275

><pIC50 value against TTDS00269>
5.15695418946543

$$$$

  CDK    5/12/10,14:52

 34 39  0  0  0  0  0  0  0  0999 V2000
   -3.5296  -10.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -9.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -8.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5296   -8.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2417   -9.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2416   -8.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -8.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5183   -9.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0307   -9.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -7.6250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8626   -7.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -7.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919   -6.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -6.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8634   -6.3156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7680   -6.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -7.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555   -6.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1038  -10.1052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217  -10.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150  -11.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014  -10.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3545   -9.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2059   -8.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -8.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344   -8.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -9.5542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -9.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1898   -9.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889  -10.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -9.8827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6439   -9.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -8.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3186  -10.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 23 27  1  1  0  0  0 
  5  1  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 12 13  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 11  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
 17 16  1  0  0  0  0 
 31 34  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.84710040360625

><pIC50 value against TTDS00269>
7.39794000867204

$$$$

  CDK    5/12/10,14:52

 33 38  0  0  0  0  0  0  0  0999 V2000
   12.7162   -2.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4282   -2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4282   -1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7162   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042   -2.0417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0042   -1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7275   -1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152   -2.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3832    0.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1723    0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6540    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1658    1.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825    1.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4778    0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1943    0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1903    1.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1421   -2.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2241   -3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0308   -3.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4444   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8913   -2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0399   -1.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7683   -0.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4115   -0.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6833   -1.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4682   -1.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4357   -2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1347   -2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8639   -2.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8897   -1.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899   -0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 23 27  1  1  0  0  0 
  5  1  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 12 13  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 11  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.49214412830417

><pIC50 value against TTDS00269>
7.88605664769316

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   -2.7764    1.9292    0.0000 C   0  0
   -2.7776    1.1018    0.0000 C   0  0
   -2.0628    0.6890    0.0000 C   0  0
   -1.3463    1.1023    0.0000 C   0  0
   -1.3492    1.9328    0.0000 C   0  0
   -2.0646    2.3420    0.0000 C   0  0
   -3.4924    0.6899    0.0000 N   0  3
   -4.2063    1.0987    0.0000 O   0  5
   -3.4928   -0.1394    0.0000 O   0  0
   -0.6363    2.3480    0.0000 C   0  0
   -0.6394    3.1730    0.0000 O   0  0
    0.7927    2.3534    0.0000 C   0  0
    0.7895    3.1784    0.0000 S   0  0
    2.2216    2.3588    0.0000 C   0  0
    2.9336    1.9472    0.0000 C   0  0
    3.6460    2.3617    0.0000 C   0  0
    3.6433    3.1876    0.0000 C   0  0
    2.9223    3.5972    0.0000 C   0  0
    2.2128    3.1804    0.0000 C   0  0
    4.3557    3.6037    0.0000 O   0  0
    4.3618    1.9516    0.0000 C   0  0
    4.4486    1.1351    0.0000 N   0  0
    5.1122    2.2932    0.0000 S   0  0
    5.6663    1.6821    0.0000 C   0  0
    5.2522    0.9638    0.0000 C   0  0
    5.6650    0.2500    0.0000 C   0  0
    6.4935    0.2482    0.0000 C   0  0
    6.9075    0.9665    0.0000 C   0  0
    6.4931    1.6866    0.0000 C   0  0
    1.5087    1.9436    0.0000 N   0  0
    0.0797    1.9382    0.0000 N   0  0
  3  4  2  0
 30 14  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  7  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  5 10  1  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
 17 20  1  0
 10 31  1  0
 16 21  1  0
 21 22  2  0
  5  6  2  0
 10 11  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 24 25  2  0
  6  1  1  0
 31 12  1  0
  1  2  2  0
 12 30  1  0
  2  7  1  0
 12 13  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
M  CHG  2   7   1   8  -1
M  END

><pIC50 value against TTDC00088>
6.15490195998574

><pIC50 value against TTDS00269>
6.50863830616573

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    0.8816   -8.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4618   -9.4205    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8757  -10.1374    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7007  -10.1441    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1176   -9.4248    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7084   -8.7123    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1120  -10.8595    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9379  -10.8639    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4174  -11.5333    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2046  -11.2813    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2090  -10.4553    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4246  -10.1951    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8691  -11.7636    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5837  -11.3521    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2991  -11.7629    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0089  -11.3484    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0084  -10.5211    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2850  -10.1108    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5755  -10.5290    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7284  -11.7552    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4433  -11.3444    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1592  -11.7556    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8709  -11.3459    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8726  -10.5194    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1574  -10.1051    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4362  -10.5173    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5858  -10.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2987  -10.5195    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7184  -10.1073    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3600   -9.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
   12.0120  -10.1110    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5858   -9.2826    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2959  -11.3413    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7312  -12.5802    0.0000 O   0  0  0  0  0  0           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
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 10 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
 17 29  1  0     0  0
  1  2  2  0     0  0
  2 30  1  0     0  0
  2  3  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
 27 32  2  0     0  0
  4  5  1  0     0  0
 28 33  1  6     0  0
 20 34  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.63827216398241

><pIC50 value against TTDS00269>
6.15490195998574

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606  -17.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2336  -18.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440  -18.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -19.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141  -19.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007  -19.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322  -16.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689  -16.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118  -15.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767  -15.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534  -15.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992  -14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -13.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381  -13.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372  -11.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014  -11.9758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.44369749923271

><pIC50 value against TTDS00269>
5.39794000867204

$$$$

  CDK    5/12/10,14:52

 33 38  0  0  0  0  0  0  0  0999 V2000
   -3.6338  -17.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218  -17.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218  -16.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338  -15.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458  -17.1375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3458  -16.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348  -16.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6225  -16.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1348  -17.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6318  -15.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668  -14.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777  -14.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960  -14.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842  -13.5026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9675  -13.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8722  -14.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557  -14.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1597  -13.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079  -17.5510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259  -18.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3192  -18.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9056  -17.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4587  -17.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3101  -16.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817  -16.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385  -15.8740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667  -17.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1182  -16.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0857  -17.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7847  -17.7163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5139  -17.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5397  -16.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8399  -16.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 23 27  1  1  0  0  0 
  5  1  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 28 29  2  0  0  0  0 
 12 13  2  0  0  0  0 
 29 30  1  0  0  0  0 
 13 14  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
 15 11  2  0  0  0  0 
 32 33  2  0  0  0  0 
 33 28  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.23882418684427

><pIC50 value against TTDS00269>
8.04575749056067

$$$$

  CDK    5/12/10,14:52

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0579   -2.1667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -0.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0579   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458   -1.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459   -0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598    0.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    0.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5139    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9956    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5075    1.8766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7241    1.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5360    0.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5320    1.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4837   -2.1719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5658   -2.9969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3725   -3.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7861   -2.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330   -1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816   -1.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1100   -0.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0250   -1.6208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 11  2  0  0  0  0 
 17 16  1  0  0  0  0 
 18 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
 13 16  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 26  2  0  0  0  0 
  6  4  1  0  0  0  0 
 23 27  1  6  0  0  0 
M  END

><pIC50 value against TTDC00088>
7.61978875828839

><pIC50 value against TTDS00269>
6.70114692359029

$$$$
