
          05140812122D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -4.1655   -7.0716    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5462   -7.8065    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1020   -8.5005    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2731   -8.4630    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8947   -7.7229    0.0000 C   0  0  0  0  0  0           0  0  0
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   -5.3704   -7.8443    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8152   -7.1494    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7498   -8.5769    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3051   -9.2719    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6845  -10.0045    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2397  -10.6993    0.0000 N   0  0  3  0  0  0           0  0  0
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   -0.7803   -8.0235    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6202   -6.9859    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8237   -7.1993    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2427   -6.6169    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8351   -6.1944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1249   -5.2358    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9224   -5.4470    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1345   -6.2440    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9313   -6.4554    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5139   -5.8700    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2945   -5.0702    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4981   -4.8626    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2789   -4.0672    0.0000 Cl  0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
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 16 17  1  0     0  0
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 18 15  1  0     0  0
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  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  5  6  2  0     0  0
 21 24  1  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
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
 12 14  1  0     0  0
 28 29  1  0     0  0
  2  7  1  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  5 15  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.34678748622466

><pIC50 value against TTDR00928>
8.72124639904717

$$$$

  SciTegic12011114592D

 30 33  0  0  0  0            999 V2000
   -1.7583   -6.8682    0.0000 C   0  0
   -1.0420   -6.4549    0.0000 C   0  0
   -1.0448   -5.6246    0.0000 C   0  0
   -1.7601   -5.2155    0.0000 N   0  0
   -2.4730   -6.4554    0.0000 C   0  0
   -2.4707   -5.6300    0.0000 C   0  0
   -3.1833   -5.2171    0.0000 C   0  0
   -3.8986   -5.6285    0.0000 C   0  0
   -3.8969   -6.4570    0.0000 C   0  0
   -3.1838   -6.8662    0.0000 N   0  0
   -1.7636   -4.3907    0.0000 C   0  0
   -1.0510   -3.9751    0.0000 C   0  0
   -1.0546   -3.1503    0.0000 O   0  0
   -0.3349   -4.3846    0.0000 N   0  0
    0.3779   -3.9687    0.0000 C   0  0
    1.1634   -4.2256    0.0000 C   0  0
    1.6485   -3.5584    0.0000 C   0  0
    1.1638   -2.8908    0.0000 C   0  0
    0.3793   -3.1457    0.0000 S   0  0
    2.4734   -3.5586    0.0000 Br  0  0
    1.4175   -5.0104    0.0000 C   0  0
    0.9315   -5.6752    0.0000 N   0  0
    1.4157   -6.3431    0.0000 C   0  0
    2.2004   -6.0890    0.0000 N   0  0
    2.2012   -5.2642    0.0000 N   0  0
   -0.3320   -5.2094    0.0000 O   0  0
   -4.6132   -6.8694    0.0000 C   0  0
   -5.3270   -6.4561    0.0000 F   0  0
   -4.6142   -7.6943    0.0000 F   0  0
   -5.3324   -7.2738    0.0000 F   0  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  3 26  2  0
  5  6  1  0
  9 27  1  0
 12 13  2  0
 27 28  1  0
  2  3  1  0
 27 29  1  0
 12 14  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00102>
8.09691001300806

><pIC50 value against TTDR00928>
7.85387196432176

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
    9.4098  -24.8497    0.0000 C   0  0
    8.6995  -25.2766    0.0000 N   0  0
    7.9770  -24.8729    0.0000 C   0  0
    7.2677  -25.2993    0.0000 C   0  0
    7.9639  -24.0468    0.0000 O   0  0
    6.5448  -24.8958    0.0000 C   0  0
    6.5362  -24.0721    0.0000 C   0  0
    5.8142  -23.6729    0.0000 C   0  0
    5.1080  -24.0956    0.0000 C   0  0
    5.8467  -25.3258    0.0000 C   0  0
    5.1285  -24.9240    0.0000 C   0  0
   10.2043  -25.0747    0.0000 C   0  0
   10.6684  -24.3886    0.0000 S   0  0
   10.1593  -23.7353    0.0000 C   0  0
    9.3808  -24.0175    0.0000 C   0  0
    4.3880  -23.6992    0.0000 O   0  0
    3.6846  -24.1245    0.0000 C   0  0
   10.4922  -25.8458    0.0000 C   0  0
   10.0332  -26.5276    0.0000 N   0  0
   10.5399  -27.1749    0.0000 N   0  0
   11.3121  -26.8930    0.0000 C   0  0
   11.2825  -26.0715    0.0000 N   0  0
   11.9940  -27.3519    0.0000 N   0  0
  1 12  2  0
  4  6  1  0
  1  2  1  0
  6  7  2  0
  3  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  7  8  1  0
  9 16  1  0
 16 17  1  0
 18 19  2  0
  8  9  2  0
  9 11  1  0
 10  6  1  0
  3  5  2  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 12 18  1  0
 10 11  2  0
 21 23  1  0
M  END

><pIC50 value against TTDC00102>
6.10237290870956

><pIC50 value against TTDR00928>
5.79588001734407

$$$$

  SciTegic06011109532D

 28 31  0  0  0  0            999 V2000
   -4.2033  -22.0069    0.0000 C   0  0
   -3.4900  -21.5924    0.0000 C   0  0
   -3.4923  -20.7674    0.0000 O   0  0
   -2.7743  -22.0029    0.0000 N   0  0
   -2.1078  -21.5161    0.0000 C   0  0
   -1.3237  -21.7666    0.0000 C   0  0
   -0.8407  -21.0978    0.0000 C   0  0
   -1.3275  -20.4317    0.0000 C   0  0
   -2.1114  -20.6889    0.0000 S   0  0
   -0.0157  -21.0956    0.0000 C   0  0
   -4.2010  -22.8319    0.0000 C   0  0
   -1.0634  -22.5512    0.0000 C   0  0
   -1.5458  -23.2205    0.0000 N   0  0
   -1.0583  -23.8861    0.0000 C   0  0
   -0.2746  -23.6281    0.0000 N   0  0
   -0.2779  -22.8031    0.0000 N   0  0
   -4.9123  -23.2445    0.0000 C   0  0
   -4.9104  -24.0687    0.0000 C   0  0
   -4.1942  -24.4801    0.0000 C   0  0
   -3.4785  -24.0612    0.0000 C   0  0
   -3.4840  -23.2382    0.0000 C   0  0
   -4.1881  -25.3061    0.0000 C   0  0
   -4.9025  -25.7209    0.0000 C   0  0
   -4.8995  -26.5452    0.0000 C   0  0
   -4.1828  -26.9555    0.0000 N   0  0
   -3.4676  -26.5357    0.0000 C   0  0
   -3.4742  -25.7128    0.0000 C   0  0
   -1.3102  -24.6717    0.0000 C   0  0
  6  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  6 12  1  0
  7  8  2  0
 11 17  2  0
  8  9  1  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  7 10  1  0
 20 21  2  0
 21 11  1  0
  5  6  2  0
  1 11  1  0
 22 23  2  0
 12 13  2  0
 23 24  1  0
  2  3  2  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
  2  4  1  0
 26 27  2  0
 27 22  1  0
 19 22  1  0
 14 28  1  0
M  END

><pIC50 value against TTDC00102>
6.6458915608526

><pIC50 value against TTDR00928>
6.48945498979339

$$$$

  SciTegic02211115552D

 21 22  0  0  0  0            999 V2000
   17.6522    2.7339    0.0000 C   0  0
   18.4461    2.5095    0.0000 C   0  0
   18.9065    3.1942    0.0000 S   0  0
   18.3949    3.8446    0.0000 C   0  0
   17.6225    3.5572    0.0000 C   0  0
   16.9439    2.3098    0.0000 N   0  0
   18.8447    1.7841    0.0000 C   0  0
   18.4150    1.0799    0.0000 O   0  0
   19.6695    1.7641    0.0000 O   0  0
   18.8100    0.3556    0.0000 C   0  0
   16.2230    2.7109    0.0000 C   0  0
   15.5151    2.2871    0.0000 C   0  0
   16.2098    3.5358    0.0000 O   0  0
   14.7938    2.6879    0.0000 C   0  0
   14.7852    3.5104    0.0000 C   0  0
   14.0647    3.9112    0.0000 C   0  0
   13.3559    3.4868    0.0000 C   0  0
   13.3722    2.6575    0.0000 C   0  0
   14.0932    2.2605    0.0000 C   0  0
   18.3803   -0.3486    0.0000 C   0  0
   19.6348    0.3356    0.0000 C   0  0
  5  1  1  0
  6 11  1  0
  1  2  2  0
 11 12  1  0
  1  6  1  0
 11 13  2  0
 12 14  1  0
  2  3  1  0
 14 15  2  0
  3  4  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  7  9  2  0
 17 18  1  0
  2  7  1  0
 18 19  2  0
 19 14  1  0
  4  5  2  0
 10 20  1  0
  8 10  1  0
 10 21  1  0
M  END

><pIC50 value against TTDC00102>
6.30102999566398

><pIC50 value against TTDR00928>
5.85387196432176

$$$$

  SciTegic01161211252D

 25 28  0  0  0  0            999 V2000
    9.9697  -19.1776    0.0000 C   0  0
    9.9684  -20.0047    0.0000 C   0  0
   10.6809  -20.4172    0.0000 C   0  0
   11.3997  -20.0041    0.0000 N   0  0
   11.3966  -19.1736    0.0000 C   0  0
   10.6789  -18.7650    0.0000 N   0  0
   12.1070  -18.7584    0.0000 N   0  0
   12.8254  -19.1677    0.0000 C   0  0  1  0  0  0
   12.8259  -19.9891    0.0000 C   0  0
   13.5353  -20.3982    0.0000 C   0  0
   14.2529  -19.9869    0.0000 C   0  0  1  0  0  0
   14.2517  -19.1614    0.0000 C   0  0
   13.5327  -18.7472    0.0000 C   0  0
   14.9650  -20.3991    0.0000 O   0  0
   10.6821  -21.2446    0.0000 C   0  0
   10.0163  -21.7281    0.0000 C   0  0
   10.2696  -22.5119    0.0000 N   0  0
   11.0941  -22.5122    0.0000 N   0  0
   11.3516  -21.7276    0.0000 C   0  0
    9.3057  -21.3133    0.0000 C   0  0
    9.3132  -20.4879    0.0000 C   0  0
    8.6082  -20.0713    0.0000 O   0  0
    7.8862  -20.4797    0.0000 C   0  0
    7.8835  -21.3051    0.0000 C   0  0
    8.5934  -21.7223    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
  1  2  2  0
 11 14  1  1
 15 16  1  0
  5  7  1  0
  3  4  2  0
  8  7  1  6
  8  9  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
  3 15  1  0
 20 21  1  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  8 13  1  0
  9 10  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 16 20  1  0
M  END

><pIC50 value against TTDC00102>
8.04575749056067

><pIC50 value against TTDR00928>
7.79588001734407

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    4.1655   -4.9044    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1644   -5.7319    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -6.1448    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5957   -5.7314    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5929   -4.9008    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8774   -4.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8790   -6.9699    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2899   -8.2385    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5450   -7.4539    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4648   -8.2383    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2142   -7.4531    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4104   -7.2790    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8565   -7.8891    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1120   -8.6761    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9152   -8.8466    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4495   -6.1438    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3058   -4.4856    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0219   -4.8954    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0224   -5.7223    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7343   -6.1320    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4498   -5.7203    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4486   -4.8942    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7321   -4.4800    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1642   -6.1328    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8802   -5.7225    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1630   -6.9579    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8768   -7.3715    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5920   -6.9602    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.17392519729917

><pIC50 value against TTDR00928>
6.74714696902011

$$$$

  SciTegic02271217242D

 23 25  0  0  0  0            999 V2000
   -4.5592   -0.6005    0.0000 C   0  0
   -4.5604   -1.4284    0.0000 C   0  0
   -3.8449   -1.8417    0.0000 N   0  0
   -3.1280   -1.4280    0.0000 C   0  0
   -3.1309   -0.5968    0.0000 C   0  0
   -3.8467   -0.1873    0.0000 C   0  0
   -2.4123   -1.8397    0.0000 O   0  0
   -1.6979   -1.4257    0.0000 C   0  0
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   -0.2717   -1.4246    0.0000 C   0  0
   -0.2725   -0.5981    0.0000 C   0  0
   -0.9933   -0.1865    0.0000 C   0  0
   -1.7042   -0.6022    0.0000 C   0  0
   -3.8493    0.6383    0.0000 N   0  0
   -3.1355    1.0532    0.0000 C   0  0
   -2.4213    0.6402    0.0000 C   0  0
   -1.7081    1.0544    0.0000 C   0  0
   -1.7101    1.8810    0.0000 C   0  0
   -2.4313    2.2915    0.0000 C   0  0
   -3.1417    1.8749    0.0000 C   0  0
   -3.8597    2.2825    0.0000 C   0  0
   -3.8657    3.1082    0.0000 O   0  0
   -4.5717    1.8646    0.0000 N   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 21 23  1  0
M  END

><pIC50 value against TTDC00102>
6.48148606012211

><pIC50 value against TTDR00928>
6.2839966563652

$$$$

          11280715502D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.5162   -2.4602    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5174   -3.2880    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8023   -3.7010    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0855   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0884   -2.4566    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8041   -2.0473    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8094   -1.2247    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0942   -0.8105    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0963    0.0141    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8129    0.4254    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5287    0.0062    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5231   -0.8170    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3825    0.4285    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6668    0.0177    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6685   -0.8064    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9534   -1.2172    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2387   -0.8027    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9590    0.4340    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2325   -3.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9470   -3.2869    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9464   -2.4615    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6620   -3.6989    0.0000 C   0  0  3  0  0  0           0  0  0
    7.7497   -4.5191    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5572   -4.6900    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9692   -3.9748    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4164   -3.3620    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5224   -1.2126    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2434    0.0270    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 28  1  0     0  0
  4  5  1  0     0  0
 28 18  2  0     0  0
 18 14  1  0     0  0
  9 10  2  0     0  0
  2 19  1  0     0  0
  2  3  1  0     0  0
 19 20  1  0     0  0
 10 11  1  0     0  0
 20 21  2  0     0  0
  5  6  2  0     0  0
 20 22  1  0     0  0
 22 23  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 22  1  0     0  0
  9 13  1  0     0  0
 17 27  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.31875876262441

><pIC50 value against TTDR00928>
8.52287874528034

$$$$

  SciTegic12011114592D

 29 32  0  0  0  0            999 V2000
   -1.6003  -13.8777    0.0000 C   0  0
   -0.8838  -13.4644    0.0000 C   0  0
   -0.8867  -12.6338    0.0000 C   0  0
   -1.6021  -12.2247    0.0000 C   0  0
   -2.3151  -13.4648    0.0000 C   0  0
   -2.3128  -12.6393    0.0000 C   0  0
   -3.0255  -12.2263    0.0000 C   0  0
   -3.7409  -12.6377    0.0000 C   0  0
   -3.7392  -13.4665    0.0000 C   0  0
   -3.0260  -13.8757    0.0000 N   0  0
   -1.6056  -11.3997    0.0000 C   0  0
   -0.8929  -10.9841    0.0000 C   0  0
   -0.8964  -10.1592    0.0000 O   0  0
   -0.1767  -11.3936    0.0000 N   0  0
    0.5363  -10.9777    0.0000 C   0  0
    1.3220  -11.2346    0.0000 C   0  0
    1.8071  -10.5673    0.0000 C   0  0
    1.3223   -9.8997    0.0000 C   0  0
    0.5377  -10.1545    0.0000 S   0  0
    2.6321  -10.5675    0.0000 Br  0  0
    1.5761  -12.0195    0.0000 C   0  0
    1.0900  -12.6845    0.0000 N   0  0
    1.5742  -13.3525    0.0000 C   0  0
    2.3592  -13.0984    0.0000 N   0  0
    2.3599  -12.2734    0.0000 N   0  0
   -4.4555  -12.2254    0.0000 C   0  0
   -4.4556  -11.4004    0.0000 F   0  0
   -5.1699  -12.6380    0.0000 F   0  0
   -5.1750  -11.8125    0.0000 F   0  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  2  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  8 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
  2  3  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00102>
7.67778070526608

><pIC50 value against TTDR00928>
7.2839966563652

$$$$

  SciTegic04301217312D

 32 36  0  0  0  0            999 V2000
   20.1280  -17.4558    0.0000 C   0  0
   20.1268  -18.2840    0.0000 C   0  0
   20.8425  -18.6973    0.0000 C   0  0
   21.5596  -18.2836    0.0000 C   0  0
   21.5567  -17.4521    0.0000 C   0  0
   20.8407  -17.0426    0.0000 C   0  0
   19.4113  -18.6964    0.0000 N   0  0
   19.4127  -17.0430    0.0000 F   0  0
   18.6964  -18.2829    0.0000 C   0  0
   18.6143  -17.4631    0.0000 N   0  0
   17.9452  -18.6199    0.0000 N   0  0
   17.3930  -18.0058    0.0000 C   0  0
   17.8072  -17.2955    0.0000 C   0  0
   17.3992  -16.5837    0.0000 C   0  0
   16.5772  -16.5810    0.0000 N   0  0
   16.1649  -17.2961    0.0000 C   0  0
   16.5752  -18.0049    0.0000 N   0  0
   17.9431  -19.4436    0.0000 C   0  0
   15.3390  -17.2968    0.0000 N   0  0
   14.9267  -18.0124    0.0000 C   0  0
   14.1015  -18.0076    0.0000 C   0  0
   13.6893  -18.7224    0.0000 C   0  0
   14.1028  -19.4382    0.0000 C   0  0
   14.9330  -19.4349    0.0000 C   0  0
   15.3415  -18.7196    0.0000 C   0  0
   13.6915  -20.1544    0.0000 O   0  0
   12.8656  -20.1562    0.0000 C   0  0
   17.2272  -19.8478    0.0000 C   0  0
   17.2231  -20.6680    0.0000 C   0  0
   17.9336  -21.0855    0.0000 O   0  0
   18.6499  -20.6768    0.0000 C   0  0
   18.6556  -19.8504    0.0000 C   0  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
  7  9  1  0
 16 19  1  0
  9 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 13  1  0
 22 23  2  0
 12 11  1  0
 23 24  1  0
 11  9  1  0
 24 25  2  0
 25 20  1  0
  5  6  2  0
 23 26  1  0
  6  1  1  0
 26 27  1  0
 18 28  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 14 15  2  0
 18 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00102>
6.30980391997149

><pIC50 value against TTDR00928>
7.20065945054642

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -4.0639    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0651    0.9852    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3503    0.5723    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6338    0.9856    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6367    1.8162    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3521    2.2253    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3505   -0.2527    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9396   -1.5213    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6846   -0.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7646   -1.5211    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0153   -0.7359    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8190   -0.5618    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3728   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1174   -1.9589    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3143   -2.1293    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7799    0.5732    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.9238    2.2314    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2078    1.8216    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2073    0.9948    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4953    0.5851    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2200    0.9968    0.0000 N   0  0  3  0  0  0           0  0  0
    0.2189    1.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4976    2.2370    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9345    0.5842    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9359   -0.2429    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6504    0.9946    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2221   -0.6566    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2236   -1.4816    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
 24 26  2  0     0  0
  6  1  1  0     0  0
 25 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.43179827593301

><pIC50 value against TTDR00928>
7.08618614761628

$$$$

  SciTegic02211115552D

 25 28  0  0  0  0            999 V2000
    8.3765   -9.0161    0.0000 C   0  0
    7.6665   -9.4412    0.0000 N   0  0
    6.9443   -9.0393    0.0000 C   0  0
    6.2352   -9.4639    0.0000 C   0  0
    6.9311   -8.2129    0.0000 O   0  0
    6.2483  -10.2903    0.0000 C   0  0
    6.2731  -11.9421    0.0000 C   0  0
    6.9846  -11.5130    0.0000 C   0  0
    6.9683  -10.6888    0.0000 C   0  0
    5.5503  -11.5395    0.0000 C   0  0
    5.5382  -10.7176    0.0000 C   0  0
    4.8215  -10.3191    0.0000 C   0  0
    4.1166  -10.7412    0.0000 C   0  0
    4.1327  -11.5660    0.0000 N   0  0
    4.8499  -11.9609    0.0000 C   0  0
    9.1607   -9.2709    0.0000 C   0  0
    9.6463   -8.6014    0.0000 N   0  0
    9.1597   -7.9326    0.0000 C   0  0
    8.3734   -8.1889    0.0000 S   0  0
    9.4152  -10.0518    0.0000 C   0  0
    8.9297  -10.7207    0.0000 N   0  0
   10.2014  -10.3070    0.0000 N   0  0
   10.8698   -9.8209    0.0000 C   0  0
   10.2018  -11.1335    0.0000 N   0  0
    9.4158  -11.3892    0.0000 C   0  0
  6 11  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
 10  7  2  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
  3  4  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  1  1  0
 20 21  2  0
  9  6  1  0
  3  5  2  0
  2  3  1  0
 10 11  1  0
  4  6  1  0
 21 25  1  0
 25 24  2  0
 24 22  1  0
 22 20  1  0
 16 20  1  0
 11 12  1  0
 22 23  1  0
M  END

><pIC50 value against TTDC00102>
5.85387196432176

><pIC50 value against TTDR00928>
5.79588001734407

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.0614    1.9130    0.0000 C   0  0
   -3.0627    1.0847    0.0000 C   0  0
   -2.3490    0.6714    0.0000 C   0  0
   -1.6292    1.0851    0.0000 C   0  0
   -1.6323    1.9171    0.0000 C   0  0
   -2.3510    2.3261    0.0000 C   0  0
   -0.9208    2.3282    0.0000 N   0  0
   -0.2012    1.9275    0.0000 C   0  0
   -0.2015    1.0951    0.0000 C   0  0
    0.5126    0.6854    0.0000 C   0  0
    1.2250    1.1013    0.0000 C   0  0
    1.2233    1.9317    0.0000 C   0  0
    0.5042    2.3374    0.0000 N   0  0
    0.5163   -0.1361    0.0000 C   0  0
   -0.1973   -0.5510    0.0000 C   0  0
   -0.1993   -1.3758    0.0000 C   0  0
    0.5207   -1.7870    0.0000 N   0  0
    1.2350   -1.3666    0.0000 C   0  0
    1.2285   -0.5434    0.0000 C   0  0
    1.9558   -1.7742    0.0000 N   0  0
    2.6660   -1.3559    0.0000 C   0  0
    3.3819   -1.7637    0.0000 C   0  0
    2.6598   -0.5303    0.0000 O   0  0
    3.3479   -2.5871    0.0000 C   0  0
    4.1202   -2.8788    0.0000 O   0  0
    4.6362   -2.2328    0.0000 C   0  0
    4.1815   -1.5436    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  5  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
 10 14  1  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
 22 24  1  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 22  1  0
M  END

><pIC50 value against TTDC00102>
6.41566877563247

><pIC50 value against TTDR00928>
8.2

$$$$

  SciTegic11081110012D

 28 31  0  0  0  0            999 V2000
   13.0129   -5.8126    0.0000 C   0  0
   13.6807   -5.3282    0.0000 O   0  0
   13.4264   -4.5434    0.0000 C   0  0
   12.6013   -4.5427    0.0000 C   0  0
   12.3459   -5.3272    0.0000 O   0  0
   12.3027   -8.7000    0.0000 C   0  0
   12.3016   -9.5273    0.0000 C   0  0
   13.0164   -9.9402    0.0000 C   0  0
   13.7328   -9.5269    0.0000 C   0  0
   13.7300   -8.6963    0.0000 C   0  0
   13.0146   -8.2872    0.0000 C   0  0
   11.5882   -8.2876    0.0000 C   0  0
   13.0121   -7.4622    0.0000 N   0  0
   13.7273   -7.0483    0.0000 C   0  0
   13.7268   -6.2269    0.0000 C   0  0
   12.2978   -6.2260    0.0000 C   0  0
   12.2967   -7.0537    0.0000 C   0  0
   14.4429   -8.2811    0.0000 N   0  0
   15.1589   -8.6909    0.0000 C   0  0
   15.8718   -8.2758    0.0000 C   0  0
   15.1620   -9.5159    0.0000 O   0  0
   16.6242   -8.6114    0.0000 O   0  0
   17.1739   -7.9963    0.0000 C   0  0
   16.7587   -7.2833    0.0000 C   0  0
   15.9524   -7.4580    0.0000 C   0  0
   17.9947   -8.0794    0.0000 C   0  0
   18.4771   -7.4102    0.0000 F   0  0
   18.3331   -8.8318    0.0000 F   0  0
  6  7  2  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
 13 17  1  0
 14 15  1  0
 15  1  1  0
  1 16  1  0
 16 17  1  0
  8  9  2  0
 10 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  1  1  0
 19 21  2  0
 20 22  1  0
 10 11  2  0
 11  6  1  0
  1  2  1  0
  6 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 23 26  1  0
 11 13  1  0
 26 27  1  0
 13 14  1  0
 26 28  1  0
M  END

><pIC50 value against TTDC00102>
6.58502665202918

><pIC50 value against TTDR00928>
6.45593195564972

$$$$

  SciTegic11081110012D

 29 32  0  0  0  0            999 V2000
   10.8694  -14.0333    0.0000 C   0  0
   10.8682  -14.8607    0.0000 C   0  0
   11.5831  -15.2735    0.0000 C   0  0
   12.2995  -14.8602    0.0000 C   0  0
   12.2966  -14.0297    0.0000 C   0  0
   11.5813  -13.6205    0.0000 C   0  0
   11.5788  -12.7955    0.0000 N   0  0
   12.2939  -12.3816    0.0000 C   0  0
   12.2934  -11.5602    0.0000 C   0  0
   11.5796  -11.1460    0.0000 N   0  0
   10.8645  -11.5594    0.0000 C   0  0
   10.8633  -12.3870    0.0000 C   0  0
   13.0096  -13.6145    0.0000 N   0  0
   13.7256  -14.0243    0.0000 C   0  0
   14.4385  -13.6091    0.0000 C   0  0
   13.7287  -14.8493    0.0000 O   0  0
   15.1951  -13.9466    0.0000 O   0  0
   15.7448  -13.3315    0.0000 C   0  0
   15.3296  -12.6185    0.0000 C   0  0
   14.5233  -12.7932    0.0000 C   0  0
   16.5656  -13.4146    0.0000 Br  0  0
   10.1548  -13.6210    0.0000 Cl  0  0
   11.5802  -10.3210    0.0000 C   0  0
   12.2950   -9.9090    0.0000 C   0  0
   13.0085  -10.3240    0.0000 C   0  0
   13.7228   -9.9128    0.0000 C   0  0
   13.7239   -9.0869    0.0000 C   0  0
   13.0047   -8.6740    0.0000 C   0  0
   12.2934   -9.0876    0.0000 C   0  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
  1 22  1  0
  8  9  1  0
 10 23  1  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
  5 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDC00102>
6.05551732784983

><pIC50 value against TTDR00928>
5.95860731484178

$$$$

  SciTegic02211115552D

 24 26  0  0  0  0            999 V2000
    8.7728  -20.1055    0.0000 C   0  0
    8.0621  -20.5327    0.0000 N   0  0
    7.3387  -20.1285    0.0000 C   0  0
    6.6284  -20.5554    0.0000 C   0  0
    7.3256  -19.3013    0.0000 O   0  0
    5.9047  -20.1514    0.0000 C   0  0
    5.8961  -19.3267    0.0000 C   0  0
    5.1731  -18.9269    0.0000 C   0  0
    4.4660  -19.3502    0.0000 C   0  0
    5.2057  -20.5820    0.0000 C   0  0
    4.4866  -20.1796    0.0000 C   0  0
    3.7821  -20.6039    0.0000 C   0  0
    3.7957  -21.4261    0.0000 C   0  0
    4.5196  -21.8224    0.0000 C   0  0
    5.2210  -21.4000    0.0000 C   0  0
    9.4936  -20.5105    0.0000 C   0  0
   10.2039  -20.0841    0.0000 C   0  0
   10.1897  -19.2540    0.0000 C   0  0
    9.4593  -18.8523    0.0000 C   0  0
    8.7521  -19.2812    0.0000 C   0  0
    9.5055  -21.3335    0.0000 C   0  0
    8.7987  -21.7553    0.0000 O   0  0
   10.2240  -21.7347    0.0000 O   0  0
    8.8105  -22.5782    0.0000 C   0  0
 11 12  2  0
  1  2  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
  3  4  1  0
 14 15  1  0
 15 10  2  0
  7  8  1  0
  1 16  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
  9 11  1  0
 18 19  1  0
 10  6  1  0
 19 20  2  0
 20  1  1  0
  3  5  2  0
 16 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
  4  6  1  0
 22 24  1  0
M  END

><pIC50 value against TTDC00102>
5.67778070526608

><pIC50 value against TTDR00928>
5.76955107862173

$$$$

  SciTegic02271217242D

 29 31  0  0  0  0            999 V2000
   30.2331  -14.2359    0.0000 C   0  0
   30.2320  -15.0635    0.0000 C   0  0
   30.9470  -15.4763    0.0000 N   0  0
   31.6636  -15.0630    0.0000 C   0  0
   31.6608  -14.2323    0.0000 C   0  0
   30.9452  -13.8231    0.0000 C   0  0
   32.3788  -15.4744    0.0000 O   0  0
   33.0928  -15.0607    0.0000 C   0  0
   33.8047  -15.4726    0.0000 C   0  0
   34.5181  -15.0596    0.0000 C   0  0
   34.5172  -14.2335    0.0000 C   0  0
   33.7971  -13.8223    0.0000 C   0  0
   33.0865  -14.2376    0.0000 C   0  0
   30.9427  -12.9979    0.0000 N   0  0
   31.6562  -12.5831    0.0000 C   0  0
   32.3697  -12.9961    0.0000 C   0  0
   33.0827  -12.5819    0.0000 C   0  0
   33.0807  -11.7560    0.0000 C   0  0
   32.3597  -11.3457    0.0000 C   0  0
   31.6499  -11.7622    0.0000 C   0  0
   30.9323  -11.3546    0.0000 C   0  0
   30.9264  -10.5296    0.0000 O   0  0
   30.2206  -11.7725    0.0000 N   0  0
   29.5186  -13.8236    0.0000 C   0  0
   29.5184  -12.9984    0.0000 F   0  0
   28.8040  -14.2362    0.0000 F   0  0
   28.9302  -13.2357    0.0000 F   0  0
   35.2332  -15.4714    0.0000 Cl  0  0
   35.2307  -13.8190    0.0000 Cl  0  0
  6 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
  1 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
 10 28  1  0
  1  2  2  0
 11 29  1  0
M  END

><pIC50 value against TTDC00102>
6.16749108729376

><pIC50 value against TTDR00928>
7

$$$$

  SciTegic04151115542D

 29 33  0  0  0  0            999 V2000
   20.0277    0.8250    0.0000 C   0  0
   20.0266   -0.0023    0.0000 C   0  0
   20.7414   -0.4152    0.0000 C   0  0
   20.7396    1.2378    0.0000 C   0  0
   21.4550    0.8287    0.0000 C   0  0
   21.4557    0.0018    0.0000 C   0  0
   22.1710   -0.4091    0.0000 C   0  0
   22.8861    0.0056    0.0000 C   0  0
   22.8813    0.8356    0.0000 C   0  0
   22.1654    1.2428    0.0000 C   0  0
   23.6063   -0.4012    0.0000 N   0  0
   23.6958   -1.2214    0.0000 C   0  0
   24.5034   -1.3897    0.0000 N   0  0
   24.9132   -0.6736    0.0000 N   0  0
   24.3587   -0.0628    0.0000 C   0  0
   23.0849   -1.7758    0.0000 O   0  0
   24.5270    0.7449    0.0000 C   0  0
   25.3122    0.9984    0.0000 C   0  0
   25.4808    1.8052    0.0000 C   0  0
   24.8651    2.3557    0.0000 N   0  0
   24.0783    2.0938    0.0000 C   0  0
   23.9135    1.2876    0.0000 C   0  0
   26.2645    2.0628    0.0000 N   0  0
   26.8795    1.5129    0.0000 C   0  0
   26.7082    0.7045    0.0000 C   0  0
   27.3192    0.1555    0.0000 C   0  0
   28.1046    0.4092    0.0000 C   0  0
   28.2754    1.2173    0.0000 C   0  0
   27.6609    1.7717    0.0000 C   0  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00102>
6

><pIC50 value against TTDR00928>
7.61978875828839

$$$$

  SciTegic01161211242D

 38 43  0  0  0  0            999 V2000
    3.1534   -7.6785    0.0000 C   0  0
    3.1534   -8.5081    0.0000 C   0  0
    3.8680   -8.9206    0.0000 N   0  0
    4.5869   -8.5081    0.0000 C   0  0
    4.5869   -7.6785    0.0000 N   0  0
    3.8680   -7.2615    0.0000 C   0  0
    5.3008   -8.9216    0.0000 N   0  0
    6.0159   -8.5101    0.0000 C   0  0
    6.7266   -8.9275    0.0000 C   0  0
    7.4411   -8.5167    0.0000 C   0  0
    7.4428   -7.6908    0.0000 C   0  0
    6.7238   -7.2776    0.0000 C   0  0
    6.0123   -7.6907    0.0000 C   0  0
    3.8688   -6.4401    0.0000 C   0  0
    4.5843   -6.0271    0.0000 C   0  0
    4.5835   -5.2029    0.0000 C   0  0
    3.8680   -4.7907    0.0000 C   0  0
    3.1517   -5.2085    0.0000 C   0  0
    3.1560   -6.0314    0.0000 C   0  0
    8.1545   -7.2744    0.0000 N   0  0
    8.8229   -7.7579    0.0000 C   0  0
    9.4894   -7.2718    0.0000 N   0  0
    9.2330   -6.4877    0.0000 C   0  0
    8.4080   -6.4893    0.0000 N   0  0
    2.4353   -4.7996    0.0000 N   0  0
    2.4345   -3.9776    0.0000 C   0  0
    1.7222   -3.5686    0.0000 C   0  0
    1.0073   -3.9811    0.0000 O   0  0
    1.0094   -4.8070    0.0000 C   0  0
    1.7262   -5.2205    0.0000 C   0  0
    9.7167   -5.8187    0.0000 C   0  0
   10.5414   -5.8134    0.0000 C   0  0
   10.9468   -5.0958    0.0000 C   0  0
   10.5273   -4.3844    0.0000 C   0  0
    9.6981   -4.3952    0.0000 C   0  0
    9.2964   -5.1134    0.0000 N   0  0
    5.2976   -4.7898    0.0000 C   0  0
    6.0165   -4.3776    0.0000 N   0  0
 18 19  2  0
 19 14  1  0
  6 14  1  0
 20 21  1  0
  2  3  2  0
  9 10  1  0
  3  4  1  0
 10 11  2  0
  4  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 20  1  0
 11 12  1  0
 18 25  1  0
 25 26  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
  4  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 23 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
 16 17  2  0
 34 35  1  0
  1  6  2  0
 35 36  2  0
 36 31  1  0
 17 18  1  0
 16 37  1  0
  8  9  2  0
 37 38  3  0
M  END

><pIC50 value against TTDC00102>
7.4089353929735

><pIC50 value against TTDR00928>
7.10237290870956

$$$$

  SciTegic01161211263D

 28 29  0  0  0  0            999 V2000
   -3.7920  -10.9218    0.0000 C   0  0
   -3.7932  -11.7495    0.0000 C   0  0
   -3.0803  -12.1624    0.0000 C   0  0
   -2.3609  -11.7489    0.0000 C   0  0
   -2.3641  -10.9179    0.0000 C   0  0
   -3.0823  -10.5091    0.0000 C   0  0
   -4.5067  -10.5100    0.0000 S   0  0
   -5.2249  -10.0970    0.0000 C   0  0
   -4.0951   -9.7950    0.0000 O   0  0
   -4.9153  -11.2266    0.0000 O   0  0
   -1.6461  -12.1607    0.0000 C   0  0
   -0.9320  -11.7476    0.0000 N   0  0
   -0.2171  -12.1594    0.0000 C   0  0
    0.4969  -11.7463    0.0000 C   0  0
   -0.2165  -12.9844    0.0000 O   0  0
    1.2072  -12.1608    0.0000 N   0  0
    1.9209  -11.7484    0.0000 C   0  0
    1.9206  -10.9225    0.0000 C   0  0
    1.2007  -10.5108    0.0000 C   0  0
    0.4900  -10.9256    0.0000 C   0  0
    1.1970   -9.6858    0.0000 N   0  0
    2.6341  -10.5083    0.0000 C   0  0
    3.3412  -10.0877    0.0000 N   0  0
    2.6354  -12.1605    0.0000 N   0  0
    3.3498  -11.7477    0.0000 C   0  0
    4.0644  -12.1600    0.0000 C   0  0
    4.7787  -11.7471    0.0000 C   0  0
    5.4942  -12.1578    0.0000 O   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00102>
7.268

><pIC50 value against TTDR00928>
5.08092190762393

$$$$

  SciTegic12011114592D

 26 29  0  0  0  0            999 V2000
   -2.5709  -27.1966    0.0000 C   0  0
   -1.8546  -26.7833    0.0000 C   0  0
   -1.8574  -25.9529    0.0000 C   0  0
   -2.5727  -25.5437    0.0000 N   0  0
   -3.2857  -26.7838    0.0000 C   0  0
   -3.2834  -25.9583    0.0000 C   0  0
   -3.9960  -25.5453    0.0000 C   0  0
   -4.7115  -25.9568    0.0000 C   0  0
   -4.7098  -26.7854    0.0000 C   0  0
   -3.9965  -27.1946    0.0000 N   0  0
   -2.5762  -24.7188    0.0000 C   0  0
   -1.8636  -24.3033    0.0000 C   0  0
   -1.8672  -23.4783    0.0000 O   0  0
   -1.1474  -24.7127    0.0000 N   0  0
   -0.4345  -24.2969    0.0000 C   0  0
    0.3511  -24.5537    0.0000 C   0  0
    0.8362  -23.8864    0.0000 C   0  0
    0.3515  -23.2189    0.0000 C   0  0
   -0.4331  -23.4736    0.0000 S   0  0
    1.6612  -23.8867    0.0000 Br  0  0
    0.6052  -25.3385    0.0000 C   0  0
    0.1192  -26.0036    0.0000 N   0  0
    0.6034  -26.6714    0.0000 C   0  0
    1.3882  -26.4173    0.0000 N   0  0
    1.3890  -25.5924    0.0000 N   0  0
   -1.1445  -25.5377    0.0000 O   0  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  1  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  3 26  2  0
M  END

><pIC50 value against TTDC00102>
8.04575749056067

><pIC50 value against TTDR00928>
7.85387196432176

$$$$

  SciTegic11081110012D

 24 26  0  0  0  0            999 V2000
   10.9777  -16.7708    0.0000 C   0  0
   10.9766  -17.5982    0.0000 C   0  0
   11.6914  -18.0110    0.0000 C   0  0
   12.4078  -17.5977    0.0000 C   0  0
   12.4050  -16.7672    0.0000 C   0  0
   11.6896  -16.3580    0.0000 C   0  0
   11.6871  -15.5330    0.0000 N   0  0
   12.4023  -15.1191    0.0000 C   0  0
   12.4018  -14.2977    0.0000 C   0  0
   11.6879  -13.8835    0.0000 N   0  0
   10.9728  -14.2969    0.0000 C   0  0
   10.9717  -15.1245    0.0000 C   0  0
   13.1179  -16.3520    0.0000 N   0  0
   13.8339  -16.7618    0.0000 C   0  0
   14.5468  -16.3466    0.0000 C   0  0
   13.8370  -17.5868    0.0000 O   0  0
   15.3034  -16.6841    0.0000 N   0  0
   15.8531  -16.0690    0.0000 C   0  0
   15.4379  -15.3560    0.0000 C   0  0
   14.6316  -15.5307    0.0000 C   0  0
   11.6886  -13.0585    0.0000 C   0  0
   10.2632  -16.3585    0.0000 Cl  0  0
   12.4034  -12.6465    0.0000 C   0  0
   12.4040  -11.8215    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 10 21  1  0
  7 12  1  0
  1 22  1  0
  8  9  1  0
 21 23  1  0
  9 10  1  0
 23 24  2  0
M  END

><pIC50 value against TTDC00102>
5.34678748622466

><pIC50 value against TTDR00928>
5.05060999335509

$$$$

          11280715532D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   17.8696   -7.7966    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8683   -8.6242    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5814   -9.0371    0.0000 N   0  0  0  0  0  0           0  0  0
   19.3007   -8.6237    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2976   -7.7925    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5794   -7.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5755   -6.5587    0.0000 N   0  0  0  0  0  0           0  0  0
   20.0100   -7.3765    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7215   -6.9645    0.0000 N   0  0  0  0  0  0           0  0  0
   20.0156   -9.0356    0.0000 O   0  0  0  0  0  0           0  0  0
   20.7297   -8.6224    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4446   -9.0343    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1533   -9.0357    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4393   -8.6222    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7243   -9.0336    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0104   -8.6201    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0137   -7.7967    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3006   -7.3832    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5845   -7.7947    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5859   -8.6240    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2996   -9.0338    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1521   -9.8607    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
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  1  2  2  0     0  0
 13 14  1  0     0  0
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 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
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 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  3  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  4 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  2  3  1  0     0  0
 13 22  2  0     0  0
M  END

><pIC50 value against TTDC00102>
7.58502665202918

><pIC50 value against TTDR00928>
5.92081875395237

$$$$

  SciTegic02211115552D

 24 27  0  0  0  0            999 V2000
   16.9317    2.7508    0.0000 C   0  0
   16.2231    2.3265    0.0000 N   0  0
   15.5021    2.7276    0.0000 C   0  0
   14.7943    2.3038    0.0000 C   0  0
   15.4890    3.5525    0.0000 O   0  0
   14.8074    1.4789    0.0000 C   0  0
   14.8323   -0.1698    0.0000 C   0  0
   15.5424    0.2585    0.0000 C   0  0
   15.5261    1.0812    0.0000 C   0  0
   14.1108    0.2321    0.0000 C   0  0
   14.0986    1.0524    0.0000 C   0  0
   13.3833    1.4502    0.0000 C   0  0
   12.6797    1.0289    0.0000 C   0  0
   12.6959    0.2056    0.0000 C   0  0
   13.4117   -0.1885    0.0000 C   0  0
   17.7145    2.4964    0.0000 C   0  0
   18.1992    3.1647    0.0000 S   0  0
   17.7134    3.8322    0.0000 C   0  0
   16.9285    3.5764    0.0000 C   0  0
   17.9684    1.7170    0.0000 C   0  0
   17.4838    1.0493    0.0000 N   0  0
   17.9690    0.3821    0.0000 N   0  0
   18.7536    0.6373    0.0000 C   0  0
   18.7531    1.4623    0.0000 C   0  0
 11 12  1  0
  6 11  2  0
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  1  2  1  0
 13 14  1  0
 10  7  2  0
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 19  1  1  0
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 10 11  1  0
  4  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 16 20  1  0
M  END

><pIC50 value against TTDC00102>
5.49485002168009

><pIC50 value against TTDR00928>
5.44369749923271

$$$$

  CDK    9/16/09,9:19

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

><pIC50 value against TTDC00102>
6

><pIC50 value against TTDR00928>
6

$$$$

  SciTegic01161211223D

 27 28  0  0  0  0            999 V2000
   -3.5351  -25.6610    0.0000 C   0  0
   -3.5365  -26.4886    0.0000 C   0  0
   -2.8235  -26.9015    0.0000 C   0  0
   -2.1042  -26.4880    0.0000 C   0  0
   -2.1074  -25.6570    0.0000 C   0  0
   -2.8255  -25.2483    0.0000 C   0  0
   -4.2500  -25.2492    0.0000 S   0  0
   -4.9682  -24.8361    0.0000 C   0  0
   -3.8384  -24.5342    0.0000 O   0  0
   -4.6585  -25.9658    0.0000 O   0  0
   -1.3894  -26.8999    0.0000 C   0  0
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    0.0395  -26.8985    0.0000 C   0  0
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    0.0403  -27.7235    0.0000 O   0  0
    1.4639  -26.9000    0.0000 N   0  0
    2.1775  -26.4875    0.0000 C   0  0
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    1.4573  -25.2499    0.0000 C   0  0
    0.7466  -25.6647    0.0000 C   0  0
    1.4537  -24.4250    0.0000 N   0  0
    2.8907  -25.2475    0.0000 C   0  0
    3.5977  -24.8269    0.0000 N   0  0
    2.8921  -26.8996    0.0000 N   0  0
    2.8924  -27.7246    0.0000 C   0  0
    3.6071  -28.1368    0.0000 C   0  0
    2.1781  -28.1374    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 25 27  1  0
M  END

><pIC50 value against TTDC00102>
7.174

><pIC50 value against TTDR00928>
6.30980391997149

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
    0.0030  -24.0797    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0018  -24.9073    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7146  -25.3202    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4340  -24.9067    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1488  -25.3186    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8628  -24.9054    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5777  -25.3172    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7133  -25.3188    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4272  -24.9052    0.0000 N   0  0  0  0  0  0           0  0  0
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   -2.8527  -24.0799    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5657  -23.6664    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2818  -24.0779    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2802  -24.9072    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5667  -25.3169    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7145  -26.1437    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9961  -23.6653    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.7151  -23.2502    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5836  -22.9509    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4087  -24.3797    0.0000 O   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  7  8  3  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  4  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
 12 21  2  0     0  0
  2  3  1  0     0  0
 18 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
  2 12  1  0     0  0
 22 25  2  0     0  0
M  END

><pIC50 value against TTDC00102>
6.4089353929735

><pIC50 value against TTDR00928>
5.23657200643706

$$$$

  SciTegic04151115542D

 30 34  0  0  0  0            999 V2000
    6.5569   -6.6333    0.0000 C   0  0
    6.5557   -7.4607    0.0000 C   0  0
    7.2706   -7.8735    0.0000 C   0  0
    7.2688   -6.2205    0.0000 C   0  0
    7.9841   -6.6297    0.0000 C   0  0
    7.9849   -7.4565    0.0000 C   0  0
    8.7002   -7.8675    0.0000 C   0  0
    9.4152   -7.4527    0.0000 C   0  0
    9.4105   -6.6227    0.0000 C   0  0
    8.6946   -6.2155    0.0000 C   0  0
   10.1355   -7.8596    0.0000 N   0  0
   10.2250   -8.6797    0.0000 C   0  0
   11.0326   -8.8481    0.0000 N   0  0
   11.4423   -8.1320    0.0000 N   0  0
   10.8879   -7.5211    0.0000 C   0  0
    9.6140   -9.2341    0.0000 O   0  0
   11.0562   -6.7135    0.0000 C   0  0
   11.8414   -6.4600    0.0000 C   0  0
   12.0099   -5.6532    0.0000 C   0  0
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   10.6075   -5.3645    0.0000 C   0  0
   10.4427   -6.1707    0.0000 C   0  0
   12.7937   -5.3955    0.0000 N   0  0
   13.4087   -5.9454    0.0000 C   0  0
   13.2383   -6.7494    0.0000 C   0  0
   13.8493   -7.2984    0.0000 C   0  0
   14.6347   -7.0447    0.0000 O   0  0
   14.8056   -6.2366    0.0000 C   0  0
   14.1910   -5.6822    0.0000 C   0  0
    7.2726   -8.6985    0.0000 N   0  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
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  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
  3 30  1  0
M  END

><pIC50 value against TTDC00102>
5.58502665202918

><pIC50 value against TTDR00928>
7.0268721464003

$$$$

  SciTegic06011109532D

 26 29  0  0  0  0            999 V2000
   17.5743  -21.5283    0.0000 C   0  0
   18.2876  -21.1138    0.0000 C   0  0
   18.2854  -20.2888    0.0000 O   0  0
   19.0033  -21.5243    0.0000 N   0  0
   19.6697  -21.0375    0.0000 C   0  0
   20.4538  -21.2880    0.0000 C   0  0
   20.9370  -20.6191    0.0000 C   0  0
   20.4502  -19.9530    0.0000 C   0  0
   19.6663  -20.2102    0.0000 S   0  0
   21.7620  -20.6169    0.0000 C   0  0
   17.5766  -22.3533    0.0000 C   0  0
   20.7142  -22.0725    0.0000 C   0  0
   20.2318  -22.7418    0.0000 N   0  0
   20.7194  -23.4075    0.0000 C   0  0
   21.5031  -23.1494    0.0000 N   0  0
   21.4998  -22.3244    0.0000 N   0  0
   17.5813  -23.9979    0.0000 C   0  0
   18.2970  -23.5789    0.0000 C   0  0
   18.2916  -22.7560    0.0000 C   0  0
   16.8651  -23.5864    0.0000 C   0  0
   16.8665  -22.7641    0.0000 C   0  0
   16.1561  -22.3534    0.0000 C   0  0
   15.4439  -22.7641    0.0000 C   0  0
   15.4464  -23.5896    0.0000 C   0  0
   16.1574  -23.9965    0.0000 N   0  0
   20.4675  -24.1931    0.0000 C   0  0
  2  4  1  0
  6  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  6 12  1  0
 11 21  2  0
  7  8  2  0
 20 17  2  0
  8  9  1  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
 19 11  1  0
  4  5  1  0
  7 10  1  0
 20 21  1  0
  5  6  2  0
 21 22  1  0
  1 11  1  0
 22 23  2  0
 12 13  2  0
 23 24  1  0
  2  3  2  0
 24 25  2  0
 25 20  1  0
  1  2  1  0
 14 26  1  0
M  END

><pIC50 value against TTDC00102>
7.34678748622466

><pIC50 value against TTDR00928>
7.09691001300806

$$$$

  SciTegic06011109532D

 27 30  0  0  0  0            999 V2000
    6.0552   -4.0783    0.0000 C   0  0
    6.7685   -3.6638    0.0000 C   0  0
    6.7662   -2.8386    0.0000 O   0  0
    7.4841   -4.0742    0.0000 N   0  0
    8.1506   -3.5873    0.0000 C   0  0
    8.9348   -3.8379    0.0000 C   0  0
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    8.1472   -2.7601    0.0000 S   0  0
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    9.9807   -4.8744    0.0000 N   0  0
    6.0613   -6.5523    0.0000 C   0  0
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    5.3469   -5.3168    0.0000 C   0  0
    4.6395   -4.9090    0.0000 C   0  0
    3.9282   -5.3176    0.0000 C   0  0
    3.9286   -6.1387    0.0000 C   0  0
    4.6405   -6.5511    0.0000 C   0  0
    7.4909   -4.8965    0.0000 O   0  0
   10.2384   -3.1635    0.0000 C   0  0
   11.0635   -3.1612    0.0000 N   0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6 11  1  0
 10 20  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 18  1  0
 19 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  2  0
  9  5  1  0
  4  5  1  0
  1 10  1  0
 11 12  2  0
  5  6  2  0
  2  3  2  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  1  2  1  0
 18 25  2  0
  2  4  1  0
 26 27  3  0
  7 26  1  0
M  END

><pIC50 value against TTDC00102>
8.04575749056067

><pIC50 value against TTDR00928>
8.22184874961636

$$$$

  SciTegic12011114592D

 30 33  0  0  0  0            999 V2000
   11.4122  -19.8985    0.0000 C   0  0
   12.1287  -19.4852    0.0000 C   0  0
   12.1258  -18.6547    0.0000 C   0  0
   11.4104  -18.2455    0.0000 N   0  0
   10.6974  -19.4857    0.0000 C   0  0
   10.6997  -18.6601    0.0000 C   0  0
    9.9870  -18.2471    0.0000 C   0  0
    9.2716  -18.6586    0.0000 C   0  0
    9.2733  -19.4873    0.0000 C   0  0
    9.9865  -19.8965    0.0000 C   0  0
   11.4069  -17.4205    0.0000 C   0  0
   12.1196  -17.0050    0.0000 C   0  0
   12.1161  -16.1800    0.0000 O   0  0
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   13.5488  -16.9986    0.0000 C   0  0
   14.3345  -17.2554    0.0000 C   0  0
   14.8196  -16.5881    0.0000 C   0  0
   14.3348  -15.9205    0.0000 C   0  0
   13.5502  -16.1753    0.0000 S   0  0
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   14.5886  -18.0403    0.0000 C   0  0
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   14.5867  -19.3733    0.0000 C   0  0
   15.3717  -19.1192    0.0000 N   0  0
   15.3724  -18.2942    0.0000 N   0  0
   12.8387  -18.2395    0.0000 O   0  0
    8.5570  -18.2462    0.0000 C   0  0
    8.5569  -17.4212    0.0000 F   0  0
    7.8426  -18.6588    0.0000 F   0  0
    7.8375  -17.8333    0.0000 F   0  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
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 10  5  2  0
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 12 13  2  0
 27 28  1  0
  2  3  1  0
 27 29  1  0
 12 14  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00102>
8.22184874961636

><pIC50 value against TTDR00928>
8.04575749056067

$$$$

  SciTegic11081110012D

 26 29  0  0  0  0            999 V2000
   -2.5077    1.9123    0.0000 C   0  0
   -1.8400    2.3966    0.0000 O   0  0
   -2.0942    3.1814    0.0000 C   0  0
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   -2.5060   -0.5622    0.0000 C   0  0
   -3.9324   -0.5626    0.0000 C   0  0
   -2.5085    0.2628    0.0000 N   0  0
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   -3.2228    1.4989    0.0000 C   0  0
   -3.2240    0.6712    0.0000 C   0  0
   -1.0778   -0.5561    0.0000 N   0  0
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   -0.3588   -1.7908    0.0000 O   0  0
    1.1033   -0.8863    0.0000 O   0  0
    1.6530   -0.2713    0.0000 C   0  0
    1.2378    0.4417    0.0000 C   0  0
    0.4316    0.2670    0.0000 C   0  0
    2.4737   -0.3544    0.0000 Br  0  0
 11 13  1  0
 13 14  1  0
  6  7  2  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
 13 17  1  0
 14 15  1  0
 15  1  1  0
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 18 19  1  0
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  5  1  1  0
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 20 22  1  0
 10 11  2  0
 11  6  1  0
  1  2  1  0
  6 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 23 26  1  0
M  END

><pIC50 value against TTDC00102>
7.04575749056067

><pIC50 value against TTDR00928>
7.22184874961636

$$$$

  SciTegic02211115552D

 24 26  0  0  0  0            999 V2000
   19.7397   -3.0411    0.0000 C   0  0
   20.5336   -3.2655    0.0000 C   0  0
   20.9940   -2.5808    0.0000 S   0  0
   20.4824   -1.9304    0.0000 C   0  0
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   19.0314   -3.4652    0.0000 N   0  0
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   20.2920   -4.6750    0.0000 O   0  0
   21.6335   -4.1828    0.0000 O   0  0
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   18.3104   -3.0641    0.0000 C   0  0
   17.6026   -3.4879    0.0000 C   0  0
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   16.8813   -3.0871    0.0000 C   0  0
   16.8727   -2.2646    0.0000 C   0  0
   16.1522   -1.8638    0.0000 C   0  0
   15.4434   -2.2882    0.0000 C   0  0
   15.4597   -3.1175    0.0000 C   0  0
   16.1807   -3.5145    0.0000 C   0  0
   14.7209   -1.8896    0.0000 N   0  0
   14.6200   -1.0708    0.0000 C   0  0
   13.8102   -0.9136    0.0000 C   0  0
   13.4104   -1.6353    0.0000 N   0  0
   13.9733   -2.2384    0.0000 C   0  0
 11 12  1  0
  1  6  1  0
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  2  3  1  0
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 16 17  2  0
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 18 19  2  0
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  4  5  2  0
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  5  1  1  0
  6 11  1  0
  1  2  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 17 20  1  0
M  END

><pIC50 value against TTDC00102>
6

><pIC50 value against TTDR00928>
5.79588001734407

$$$$

  SciTegic02271217242D

 30 33  0  0  0  0            999 V2000
   22.0152  -21.1875    0.0000 C   0  0
   22.0141  -22.0148    0.0000 C   0  0
   22.7289  -22.4277    0.0000 N   0  0
   23.4453  -22.0144    0.0000 C   0  0
   23.4425  -21.1838    0.0000 C   0  0
   22.7271  -20.7747    0.0000 C   0  0
   24.1605  -22.4257    0.0000 O   0  0
   24.8743  -22.0121    0.0000 C   0  0
   25.5860  -22.4239    0.0000 C   0  0
   26.2994  -22.0110    0.0000 C   0  0
   24.8680  -21.1892    0.0000 C   0  0
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   23.4379  -19.5351    0.0000 C   0  0
   24.1514  -19.9478    0.0000 C   0  0
   24.8642  -19.5339    0.0000 C   0  0
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   20.7125  -20.1875    0.0000 F   0  0
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   26.2969  -21.1820    0.0000 C   0  0
   26.9070  -20.6247    0.0000 O   0  0
   26.5656  -19.8722    0.0000 C   0  0
   25.7445  -19.9645    0.0000 O   0  0
 13 14  2  0
  4  7  1  0
 14 15  1  0
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 12 13  1  0
  1  2  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END

><pIC50 value against TTDC00102>
7.35654732351381

><pIC50 value against TTDR00928>
7.31875876262441

$$$$

  Mrv0541 04051115152D          

 35 38  0  0  0  0            999 V2000
   -1.4253   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5115    0.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789   -1.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4272    4.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3653    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    4.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -1.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -1.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -3.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
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 21 18  1  0  0  0  0
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 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00102>
6.99567862621736

><pIC50 value against TTDR00928>
8.52287874528034

$$$$

  SciTegic07061118172D

 34 39  0  0  0  0            999 V2000
    7.4224  -12.1385    0.0000 C   0  0
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    9.5674  -14.2083    0.0000 C   0  0
    9.5708  -13.3784    0.0000 N   0  0
   10.2799  -14.6226    0.0000 N   0  0
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   12.4220  -14.2200    0.0000 C   0  0
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   13.1458  -12.9878    0.0000 N   0  0
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   15.6370  -11.8518    0.0000 C   0  0
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   10.2796  -12.1448    0.0000 C   0  0
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   10.9966  -10.9124    0.0000 C   0  0
   10.2836  -10.4975    0.0000 C   0  0
    9.5652  -10.9069    0.0000 C   0  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
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 18 19  1  0
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 20 23  1  0
 23 24  1  0
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 11 12  1  0
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  1  2  2  0
 23 28  1  0
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 12 17  1  0
 13 14  1  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
M  END

><pIC50 value against TTDC00102>
7.30102999566398

><pIC50 value against TTDR00928>
7.22184874961636

$$$$

          11280715522D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -4.0947  -21.9892    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0959  -22.8151    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3823  -23.2273    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3841  -21.5770    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6698  -21.9855    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6665  -22.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9484  -23.2278    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9552  -21.5644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9461  -24.0515    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9598  -20.7408    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8082  -21.5774    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.4413  -21.7184    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2326  -21.9796    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2276  -22.8136    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4322  -23.0652    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0516  -22.3858    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1709  -23.8463    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1916  -20.9335    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6584  -24.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3728  -24.0554    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0849  -24.4691    0.0000 C   0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
  8 10  2  0     0  0
  5  6  1  0     0  0
  1 11  1  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  1  2  2  0     0  0
  5  8  1  0     0  0
 12 13  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
  7 14  1  0     0  0
 12 18  1  0     0  0
 13  8  1  0     0  0
  9 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  7  9  1  0     0  0
 20 21  1  0     0  0
M  END

><pIC50 value against TTDC00102>
5.26520017041115

><pIC50 value against TTDR00928>
5.2518119729938

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   11.8861  -22.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8849  -23.6648    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5997  -24.0777    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3162  -23.6644    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3133  -22.8338    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5979  -22.4247    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5995  -24.9027    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0168  -26.1723    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2718  -25.3878    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1918  -26.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9396  -25.3885    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1365  -25.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5847  -25.8271    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8417  -26.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6442  -26.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1701  -24.0768    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.0262  -22.4186    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7422  -22.8284    0.0000 C   0  0  3  0  0  0           0  0  0
   14.7427  -23.6506    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4547  -24.0604    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1700  -23.6487    0.0000 N   0  0  3  0  0  0           0  0  0
   16.1689  -22.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4524  -22.4084    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8845  -24.0612    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5989  -23.6487    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3134  -24.0612    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5990  -22.8237    0.0000 O   0  0  0  0  0  0           0  0  0
   18.3134  -24.8862    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7 11  1  0     0  0
  2 16  1  0     0  0
  3  4  2  0     0  0
  5 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 21 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 25 27  2  0     0  0
 12 13  2  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.88605664769316

><pIC50 value against TTDR00928>
7.85387196432176

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.7375   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -3.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.6167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1000    1.5708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3917   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  8 14  1  0     0  0
  9  5  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  2  0     0  0
 16 13  2  0     0  0
 17  7  1  0     0  0
 18 12  2  0     0  0
 19 26  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22  6  1  0     0  0
 23 24  1  0     0  0
 24 22  2  0     0  0
 25 13  1  0     0  0
 26 21  1  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 19  1  0     0  0
 30 25  2  0     0  0
 31 30  1  0     0  0
  5  3  1  0     0  0
 14 18  1  0     0  0
 23 11  2  0     0  0
 31 27  2  0     0  0
M  END

><pIC50 value against TTDC00102>
6.15614457737684

><pIC50 value against TTDR00928>
7.67778070526608

$$$$

  SciTegic04151115542D

 35 40  0  0  0  0            999 V2000
   -3.5139   -7.5333    0.0000 C   0  0
   -3.5151   -8.3607    0.0000 C   0  0
   -2.8003   -8.7735    0.0000 C   0  0
   -2.8021   -7.1205    0.0000 C   0  0
   -2.0867   -7.5297    0.0000 C   0  0
   -2.0859   -8.3565    0.0000 C   0  0
   -1.3706   -8.7675    0.0000 C   0  0
   -0.6556   -8.3527    0.0000 C   0  0
   -0.6604   -7.5227    0.0000 C   0  0
   -1.3763   -7.1155    0.0000 C   0  0
    0.0647   -8.7596    0.0000 N   0  0
    0.1541   -9.5797    0.0000 C   0  0
    0.9618   -9.7481    0.0000 N   0  0
    1.3715   -9.0320    0.0000 N   0  0
    0.8170   -8.4211    0.0000 C   0  0
   -0.4568  -10.1341    0.0000 O   0  0
    0.9854   -7.6135    0.0000 C   0  0
    1.7706   -7.3600    0.0000 C   0  0
    1.9391   -6.5532    0.0000 C   0  0
    1.3235   -6.0026    0.0000 N   0  0
    0.5366   -6.2645    0.0000 C   0  0
    0.3718   -7.0707    0.0000 C   0  0
    2.7228   -6.2955    0.0000 N   0  0
    3.3378   -6.8454    0.0000 C   0  0
    3.1675   -7.6494    0.0000 C   0  0
    3.7785   -8.1984    0.0000 C   0  0
    4.5638   -7.9447    0.0000 O   0  0
    4.7347   -7.1366    0.0000 C   0  0
    4.1202   -6.5822    0.0000 C   0  0
    1.3002  -10.5004    0.0000 C   0  0
    0.8151  -11.1685    0.0000 C   0  0
    1.1529  -11.9203    0.0000 C   0  0
    1.9746  -12.0039    0.0000 C   0  0
    2.4573  -11.3296    0.0000 C   0  0
    2.1167  -10.5804    0.0000 N   0  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 30 31  2  0
 15 11  1  0
 31 32  1  0
  8 11  1  0
 32 33  2  0
  1  2  2  0
 33 34  1  0
 12 16  2  0
 34 35  2  0
 35 30  1  0
M  END

><pIC50 value against TTDC00102>
5.85387196432176

><pIC50 value against TTDR00928>
7

$$$$

  Mrv0541 04051115152D          

 28 31  0  0  0  0            999 V2000
    0.2816    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    5.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0155    4.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5675    3.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745    3.8140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3126    2.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8646    2.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097    1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1973    1.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    1.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944    2.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4522    0.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0998   -0.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1551   -0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3969   -1.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9068    0.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -1.9484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -2.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6426   -3.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -3.6263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6269   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
 11  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 21  1  0  0  0  0
 13 12  1  0  0  0  0
 28 27  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 20 28  2  0  0  0  0
 15 20  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
M  END

><pIC50 value against TTDC00102>
7.88605664769316

><pIC50 value against TTDR00928>
7.24412514432751

$$$$

  SciTegic01161211233D

 26 27  0  0  0  0            999 V2000
   -3.4664    2.1954    0.0000 C   0  0
   -3.4677    1.3678    0.0000 C   0  0
   -2.7548    0.9549    0.0000 C   0  0
   -2.0355    1.3684    0.0000 C   0  0
   -2.0387    2.1994    0.0000 C   0  0
   -2.7567    2.6081    0.0000 C   0  0
   -4.1813    2.6072    0.0000 S   0  0
   -4.8995    3.0203    0.0000 C   0  0
   -3.7697    3.3222    0.0000 O   0  0
   -4.5898    1.8906    0.0000 O   0  0
   -1.3206    0.9565    0.0000 C   0  0
   -0.6066    1.3697    0.0000 N   0  0
    0.1082    0.9578    0.0000 C   0  0
    0.8223    1.3710    0.0000 C   0  0
    0.1090    0.1329    0.0000 O   0  0
    1.5327    0.9564    0.0000 N   0  0
    2.2462    1.3689    0.0000 C   0  0
    2.2459    2.1948    0.0000 C   0  0
    1.5261    2.6065    0.0000 C   0  0
    0.8154    2.1917    0.0000 C   0  0
    1.5225    3.4315    0.0000 N   0  0
    2.9595    2.6089    0.0000 C   0  0
    3.6665    3.0295    0.0000 C   0  0
    2.9609    0.9567    0.0000 O   0  0
    3.6751    1.3696    0.0000 C   0  0
    4.3897    0.9574    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00102>
6.456

><pIC50 value against TTDR00928>
5.72353819582676

$$$$

          05140812122D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.8663   -8.3117    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4855   -9.0469    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9298   -9.7410    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7590   -9.7035    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1375   -8.9632    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6866   -8.2703    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9616   -8.9202    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4819   -9.5594    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2525   -9.2639    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4124   -8.2260    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2091   -8.4394    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7903   -7.8569    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5762   -7.0606    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7753   -6.8501    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1974   -7.4342    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1580   -6.4753    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9558   -6.6866    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1679   -7.4838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9650   -7.6953    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5477   -7.1097    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3282   -6.3097    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5316   -6.1020    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3123   -5.3064    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8917   -4.7186    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
 12 13  2  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  7  8  2  0     0  0
 13 16  1  0     0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  9 11  1  0     0  0
 19 20  2  0     0  0
 10  7  1  0     0  0
 20 21  1  0     0  0
  4  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 22 23  1  0     0  0
 10 11  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDC00102>
5.79588001734407

><pIC50 value against TTDR00928>
6.69464863055338

$$$$

  SciTegic02271217242D

 26 28  0  0  0  0            999 V2000
   17.6823  -22.8083    0.0000 C   0  0
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  6  1  1  0
  1 26  1  0
M  END

><pIC50 value against TTDC00102>
8.39794000867204

><pIC50 value against TTDR00928>
8.15490195998574

$$$$

  SciTegic01161211233D

 30 31  0  0  0  0            999 V2000
   -4.4151   -7.0398    0.0000 C   0  0
   -4.4165   -7.8673    0.0000 C   0  0
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   -5.1300   -6.6278    0.0000 S   0  0
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   -2.2693   -8.2787    0.0000 C   0  0
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   -0.1333   -7.0435    0.0000 C   0  0
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  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00102>
5.81

><pIC50 value against TTDR00928>
5.28066871301627

$$$$

  SciTegic02271217242D

 29 32  0  0  0  0            999 V2000
    2.1502   -0.5962    0.0000 C   0  0
    2.1490   -1.4242    0.0000 C   0  0
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    3.5738    1.0574    0.0000 C   0  0
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    7.8623    1.0549    0.0000 C   0  0
    7.1443    0.6419    0.0000 C   0  0
  6 14  1  0
  4  7  1  0
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  3  4  2  0
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  7  8  1  0
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 24 29  1  0
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 26 27  1  0
 27 28  1  0
 28 29  1  0
 11 24  1  0
M  END

><pIC50 value against TTDC00102>
6.50863830616573

><pIC50 value against TTDR00928>
7.15490195998574

$$$$

  SciTegic01161211222D

 32 36  0  0  0  0            999 V2000
   -0.9128   -1.5235    0.0000 C   0  0
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  9 10  1  0
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 31 32  1  0
M  END

><pIC50 value against TTDC00102>
7.14874165128093

><pIC50 value against TTDR00928>
8.9

$$$$

          05080814032D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   11.9402   -4.4041    0.0000 C   0  0  0  0  0  0           0  0  0
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   11.2243   -5.6434    0.0000 Cl  0  0  0  0  0  0           0  0  0
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   14.7969   -5.2219    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5088   -5.6316    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2242   -5.2199    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2230   -4.3939    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5066   -3.9797    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9386   -5.6324    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6546   -5.2221    0.0000 O   0  0  0  0  0  0           0  0  0
   16.9374   -6.4574    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6512   -6.8710    0.0000 N   0  0  3  0  0  0           0  0  0
   18.3663   -6.4597    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6499   -7.6960    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
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 14 15  2  0     0  0
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 18 23  1  0     0  0
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M  END

><pIC50 value against TTDC00102>
7.24412514432751

><pIC50 value against TTDR00928>
6.92081875395237

$$$$

  SciTegic01161211243D

 38 42  0  0  0  0            999 V2000
    0.0062  -14.2887    0.0000 C   0  0
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 17 18  1  0
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 14 37  1  0
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 37 38  1  0
M  END

><pIC50 value against TTDC00102>
7.10237290870956

><pIC50 value against TTDR00928>
6.60205999132796

$$$$

          11280715522D 1   1.00000     0.00000     0

 30 31  0     0  0            999 V2000
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  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 19 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
  6 13  1  0     0  0
 20 27  1  0     0  0
  1  2  2  0     0  0
 27 28  2  0     0  0
  7 14  1  0     0  0
 27 29  2  0     0  0
  2  7  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDC00102>
8.52287874528034

><pIC50 value against TTDR00928>
7.14266750356873

$$$$

  SciTegic01161211223D

 29 30  0  0  0  0            999 V2000
   -3.5445  -17.2194    0.0000 C   0  0
   -3.5457  -18.0471    0.0000 C   0  0
   -2.8328  -18.4600    0.0000 C   0  0
   -2.1134  -18.0465    0.0000 C   0  0
   -2.1166  -17.2155    0.0000 C   0  0
   -2.8348  -16.8067    0.0000 C   0  0
   -4.2593  -16.8076    0.0000 S   0  0
   -4.9775  -16.3945    0.0000 C   0  0
   -3.8477  -16.0926    0.0000 O   0  0
   -4.6678  -17.5242    0.0000 O   0  0
   -1.3986  -18.4583    0.0000 C   0  0
   -0.6845  -18.0452    0.0000 N   0  0
    0.0304  -18.4570    0.0000 C   0  0
    0.7444  -18.0439    0.0000 C   0  0
    0.0310  -19.2820    0.0000 O   0  0
    1.4547  -18.4585    0.0000 N   0  0
    2.1684  -18.0460    0.0000 C   0  0
    2.1681  -17.2201    0.0000 C   0  0
    1.4483  -16.8084    0.0000 C   0  0
    0.7375  -17.2232    0.0000 C   0  0
    1.4445  -15.9834    0.0000 N   0  0
    2.8817  -16.8059    0.0000 C   0  0
    3.5887  -16.3853    0.0000 N   0  0
    2.8814  -18.4570    0.0000 C   0  0
    2.8820  -19.2820    0.0000 O   0  0
    3.5957  -18.0441    0.0000 N   0  0
    4.3104  -18.4561    0.0000 C   0  0
    5.0247  -18.0432    0.0000 C   0  0
    4.3110  -19.2811    0.0000 C   0  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 24 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 27 29  1  0
M  END

><pIC50 value against TTDC00102>
6.367

><pIC50 value against TTDR00928>
5.53760200210104

$$$$

  SciTegic11081110012D

 25 27  0  0  0  0            999 V2000
    3.5986   -6.7625    0.0000 C   0  0
    3.5974   -7.5898    0.0000 C   0  0
    4.3122   -8.0027    0.0000 C   0  0
    5.0287   -7.5894    0.0000 C   0  0
    5.0258   -6.7588    0.0000 C   0  0
    4.3104   -6.3497    0.0000 C   0  0
    4.3080   -5.5247    0.0000 N   0  0
    5.0231   -5.1108    0.0000 C   0  0
    5.0226   -4.2894    0.0000 C   0  0
    4.3087   -3.8751    0.0000 N   0  0
    3.5937   -4.2885    0.0000 C   0  0
    3.5925   -5.1162    0.0000 C   0  0
    5.7387   -6.3436    0.0000 N   0  0
    6.4547   -6.7534    0.0000 C   0  0
    7.1677   -6.3383    0.0000 C   0  0
    6.4579   -7.5784    0.0000 O   0  0
    7.9242   -6.6758    0.0000 O   0  0
    8.4740   -6.0606    0.0000 C   0  0
    8.0587   -5.3477    0.0000 C   0  0
    7.2525   -5.5223    0.0000 C   0  0
    9.2948   -6.1438    0.0000 Br  0  0
    2.8840   -6.3501    0.0000 Cl  0  0
    4.3094   -3.0501    0.0000 C   0  0
    5.0242   -2.6382    0.0000 C   0  0
    5.0249   -1.8132    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
  1 22  1  0
  8  9  1  0
 10 23  1  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
M  END

><pIC50 value against TTDC00102>
6.61978875828839

><pIC50 value against TTDR00928>
6.48148606012211

$$$$

  SciTegic06011109532D

 26 29  0  0  0  0            999 V2000
   21.1540   -9.2537    0.0000 C   0  0
   21.8673   -8.8393    0.0000 C   0  0
   21.8650   -8.0143    0.0000 O   0  0
   22.5830   -9.2498    0.0000 N   0  0
   23.2494   -8.7629    0.0000 C   0  0
   24.0335   -9.0134    0.0000 C   0  0
   24.5165   -8.3446    0.0000 C   0  0
   24.0298   -7.6785    0.0000 C   0  0
   23.2459   -7.9357    0.0000 S   0  0
   21.1563  -10.0788    0.0000 C   0  0
   24.2938   -9.7980    0.0000 C   0  0
   23.8115  -10.4672    0.0000 N   0  0
   24.2989  -11.1329    0.0000 C   0  0
   25.0826  -10.8749    0.0000 N   0  0
   25.0794  -10.0500    0.0000 N   0  0
   21.1611  -11.7232    0.0000 C   0  0
   21.8767  -11.3043    0.0000 C   0  0
   21.8713  -10.4814    0.0000 C   0  0
   20.4449  -11.3119    0.0000 C   0  0
   20.4463  -10.4895    0.0000 C   0  0
   19.7359  -10.0789    0.0000 C   0  0
   19.0236  -10.4895    0.0000 C   0  0
   19.0262  -11.3151    0.0000 C   0  0
   19.7372  -11.7219    0.0000 N   0  0
   25.3370   -8.3390    0.0000 C   0  0
   26.1621   -8.3368    0.0000 N   0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6 11  1  0
 10 20  2  0
  6  7  1  0
 19 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 10  1  0
  9  5  1  0
  4  5  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
 11 12  2  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  2  3  2  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
  2  4  1  0
 25 26  3  0
  7 25  1  0
M  END

><pIC50 value against TTDC00102>
7.92081875395237

><pIC50 value against TTDR00928>
7.92081875395237

$$$$

  SciTegic04301217312D

 29 32  0  0  0  0            999 V2000
    0.1902  -13.2387    0.0000 C   0  0
    0.1891  -14.0660    0.0000 C   0  0
    0.9040  -14.4790    0.0000 C   0  0
    1.6204  -14.0656    0.0000 C   0  0
    1.6176  -13.2350    0.0000 C   0  0
    0.9022  -12.8258    0.0000 C   0  0
   -0.5257  -14.4781    0.0000 N   0  0
   -0.5243  -12.8262    0.0000 F   0  0
   -1.2400  -14.0649    0.0000 C   0  0
   -1.3221  -13.2460    0.0000 N   0  0
   -1.9905  -14.4016    0.0000 N   0  0
   -2.5421  -13.7881    0.0000 C   0  0
   -2.1284  -13.0784    0.0000 C   0  0
   -2.5359  -12.3674    0.0000 C   0  0
   -3.3572  -12.3647    0.0000 N   0  0
   -3.7691  -13.0790    0.0000 C   0  0
   -3.3592  -13.7872    0.0000 N   0  0
   -1.9926  -15.2245    0.0000 C   0  0
   -2.6617  -15.7071    0.0000 C   0  0
   -4.5942  -13.0797    0.0000 N   0  0
   -5.0061  -13.7947    0.0000 C   0  0
   -5.8305  -13.7899    0.0000 C   0  0
   -6.2504  -14.5040    0.0000 C   0  0
   -5.8291  -15.2191    0.0000 C   0  0
   -4.9998  -15.2158    0.0000 C   0  0
   -4.5917  -14.5012    0.0000 C   0  0
   -6.2443  -15.9346    0.0000 O   0  0
   -7.0694  -15.9364    0.0000 C   0  0
   -1.2586  -15.6013    0.0000 C   0  0
 13 14  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
 11 18  1  0
  9 10  2  0
 16 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 13  1  0
 22 23  1  0
 12 11  1  0
 23 24  2  0
 11  9  1  0
 24 25  1  0
  5  6  2  0
 25 26  2  0
 26 21  1  0
  6  1  1  0
 24 27  1  0
 12 13  2  0
 27 28  1  0
  1  2  2  0
 18 29  1  0
M  END

><pIC50 value against TTDC00102>
6.07572071393812

><pIC50 value against TTDR00928>
7.01772876696043

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
   -4.3639  -22.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3651  -23.6023    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6503  -24.0152    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9338  -23.6019    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9367  -22.7713    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6521  -22.3622    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2238  -22.3561    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6505  -24.8402    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2396  -26.1088    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9846  -25.3243    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0646  -26.1086    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3153  -25.3234    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1190  -25.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6728  -25.7594    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4174  -26.5464    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6143  -26.7168    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0799  -24.0143    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5078  -22.7659    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5073  -23.5881    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7953  -23.9979    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0800  -23.5862    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0811  -22.7602    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7976  -22.3459    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6332  -22.3475    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6329  -21.5225    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3478  -22.7597    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3481  -23.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0627  -23.9969    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  3  8  1  0     0  0
  2 17  1  0     0  0
  8 12  1  0     0  0
 18  7  1  1     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 11  9  1  0     0  0
  9 10  1  0     0  0
 10  8  2  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 22 24  1  0     0  0
  5  6  2  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 24 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.22184874961636

><pIC50 value against TTDR00928>
6.97061622231479

$$$$

  SciTegic11081110012D

 25 27  0  0  0  0            999 V2000
    3.7194  -20.0916    0.0000 C   0  0
    3.7182  -20.9190    0.0000 C   0  0
    4.4331  -21.3319    0.0000 C   0  0
    5.1495  -20.9185    0.0000 C   0  0
    5.1466  -20.0880    0.0000 C   0  0
    4.4313  -19.6789    0.0000 C   0  0
    4.4288  -18.8539    0.0000 N   0  0
    5.1439  -18.4399    0.0000 C   0  0
    5.1434  -17.6185    0.0000 C   0  0
    4.4296  -17.2043    0.0000 N   0  0
    3.7145  -17.6177    0.0000 C   0  0
    3.7133  -18.4453    0.0000 C   0  0
    5.8596  -19.6728    0.0000 N   0  0
    6.5756  -20.0826    0.0000 C   0  0
    7.2885  -19.6674    0.0000 C   0  0
    6.5787  -20.9076    0.0000 O   0  0
    8.0451  -20.0050    0.0000 O   0  0
    8.5948  -19.3898    0.0000 C   0  0
    8.1796  -18.6768    0.0000 C   0  0
    7.3733  -18.8515    0.0000 C   0  0
    9.4156  -19.4729    0.0000 Br  0  0
    3.0048  -19.6793    0.0000 Cl  0  0
    4.4302  -16.3793    0.0000 C   0  0
    5.1450  -15.9674    0.0000 C   0  0
    3.7161  -15.9662    0.0000 O   0  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
  1 22  1  0
  8  9  1  0
 10 23  1  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 23 25  2  0
M  END

><pIC50 value against TTDC00102>
6.22184874961636

><pIC50 value against TTDR00928>
6.09151498112135

$$$$

  SciTegic01161211242D

 22 24  0  0  0  0            999 V2000
   -5.2892    1.3063    0.0000 C   0  0
   -5.2892    0.4766    0.0000 C   0  0
   -4.5748    0.0641    0.0000 N   0  0
   -3.8557    0.4766    0.0000 C   0  0
   -3.8557    1.3063    0.0000 N   0  0
   -4.5748    1.7234    0.0000 C   0  0
   -3.1418    0.0631    0.0000 N   0  0
   -2.4268    0.4747    0.0000 C   0  0
   -1.7159    0.0572    0.0000 C   0  0
   -1.0015    0.4681    0.0000 C   0  0
   -0.9998    1.2940    0.0000 C   0  0
   -1.7188    1.7073    0.0000 C   0  0
   -2.4304    1.2941    0.0000 C   0  0
   -4.5739    2.5448    0.0000 C   0  0
   -3.8583    2.9577    0.0000 C   0  0
   -3.8592    3.7820    0.0000 C   0  0
   -4.5748    4.1943    0.0000 C   0  0
   -5.2910    3.7764    0.0000 C   0  0
   -5.2867    2.9536    0.0000 C   0  0
   -0.2853    1.7065    0.0000 C   0  0
    0.4291    1.2938    0.0000 N   0  0
   -0.2852    2.5315    0.0000 O   0  0
 10 11  2  0
  4  5  2  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
  4  7  1  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  6 14  1  0
  2  3  2  0
 11 20  1  0
  9 10  1  0
 20 21  1  0
  3  4  1  0
 20 22  2  0
M  END

><pIC50 value against TTDC00102>
6.27164621797877

><pIC50 value against TTDR00928>
6.30891850787703

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -4.0892  -16.3845    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0904  -17.2120    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3756  -17.6248    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6590  -17.2115    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6619  -16.3809    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3774  -15.9717    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9489  -15.9657    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3758  -18.4499    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9648  -19.7187    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7098  -18.9340    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7899  -19.7185    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0406  -18.9332    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8444  -18.7590    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3982  -19.3692    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1428  -20.1562    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3396  -20.3266    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8053  -17.6239    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.2329  -16.3755    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.0063  -17.1664    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208  -16.1634    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2027  -16.9439    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5157  -17.3496    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5236  -18.1746    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2263  -16.9303    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1869  -18.5939    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1791  -19.4190    0.0000 C   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
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  3  4  2  0     0  0
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 16 11  1  0     0  0
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 11  9  1  0     0  0
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 21 22  1  0     0  0
 10  8  2  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 22 24  2  0     0  0
  5  6  2  0     0  0
 23 25  1  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00102>
5.87289520163519

><pIC50 value against TTDR00928>
5.30102999566398

$$$$

  SciTegic02271217242D

 28 30  0  0  0  0            999 V2000
   12.4652  -14.4500    0.0000 C   0  0
   12.4641  -15.2773    0.0000 C   0  0
   13.1789  -15.6902    0.0000 N   0  0
   13.8953  -15.2769    0.0000 C   0  0
   13.8925  -14.4463    0.0000 C   0  0
   13.1771  -14.0372    0.0000 C   0  0
   14.6105  -15.6882    0.0000 O   0  0
   15.3243  -15.2746    0.0000 C   0  0
   16.0360  -15.6864    0.0000 C   0  0
   16.7494  -15.2735    0.0000 C   0  0
   16.7485  -14.4476    0.0000 C   0  0
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   15.3180  -14.4517    0.0000 C   0  0
   13.1746  -13.2122    0.0000 N   0  0
   13.8879  -12.7976    0.0000 C   0  0
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   15.3142  -12.7964    0.0000 C   0  0
   15.3122  -11.9705    0.0000 C   0  0
   14.5914  -11.5603    0.0000 C   0  0
   13.8816  -11.9766    0.0000 C   0  0
   13.1642  -11.5693    0.0000 C   0  0
   13.1583  -10.7443    0.0000 O   0  0
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   11.7507  -14.0376    0.0000 C   0  0
   11.7505  -13.2126    0.0000 F   0  0
   11.0363  -14.4503    0.0000 F   0  0
   11.1625  -13.4500    0.0000 F   0  0
   17.4618  -14.0330    0.0000 Br  0  0
  1  2  2  0
  6 14  1  0
  4  7  1  0
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  3  4  2  0
 15 16  2  0
  7  8  1  0
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  8  9  2  0
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  4  5  1  0
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  9 10  1  0
 20 21  1  0
  2  3  1  0
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  1 24  1  0
 11 12  1  0
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  6  1  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
 11 28  1  0
M  END

><pIC50 value against TTDC00102>
6.31875876262441

><pIC50 value against TTDR00928>
6.42021640338319

$$$$

  SciTegic06011109532D

 29 31  0  0  0  0            999 V2000
   21.1078   -4.6346    0.0000 C   0  0
   21.8212   -4.2201    0.0000 C   0  0
   21.8188   -3.3951    0.0000 O   0  0
   22.5368   -4.6306    0.0000 N   0  0
   23.2033   -4.1438    0.0000 C   0  0
   23.9874   -4.3943    0.0000 C   0  0
   24.4704   -3.7255    0.0000 C   0  0
   23.9836   -3.0594    0.0000 C   0  0
   23.1997   -3.3166    0.0000 S   0  0
   24.2453   -5.1779    0.0000 C   0  0
   23.6956   -5.7932    0.0000 O   0  0
   25.0530   -5.3463    0.0000 O   0  0
   25.3109   -6.1301    0.0000 C   0  0
   25.2954   -3.7233    0.0000 C   0  0
   21.1101   -5.4596    0.0000 C   0  0
   20.3967   -5.8685    0.0000 C   0  0
   20.3987   -6.6928    0.0000 C   0  0
   21.1149   -7.1042    0.0000 C   0  0
   21.8306   -6.6852    0.0000 C   0  0
   21.8251   -5.8624    0.0000 C   0  0
   21.1183   -7.9292    0.0000 O   0  0
   20.4054   -8.3446    0.0000 C   0  0
   19.6893   -7.9351    0.0000 C   0  0
   18.9765   -8.3505    0.0000 C   0  0
   18.2603   -7.9410    0.0000 N   0  0
   18.1680   -7.1176    0.0000 C   0  0
   17.3603   -6.9494    0.0000 C   0  0
   16.9506   -7.6655    0.0000 N   0  0
   17.5053   -8.2763    0.0000 C   0  0
  1 15  1  0
  6  7  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  9  5  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  6 10  1  0
 18 21  1  0
  5  6  2  0
 21 22  1  0
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 22 23  1  0
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 23 24  1  0
 10 12  1  0
 24 25  1  0
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  1  2  1  0
 12 13  1  0
  2  4  1  0
  7 14  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
M  END

><pIC50 value against TTDC00102>
6.22402566887063

><pIC50 value against TTDR00928>
6.29756946355447

$$$$

          11280715502D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   13.2572  -20.6108    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2584  -21.4383    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5434  -21.8512    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8270  -21.4378    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8299  -20.6072    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5452  -20.1980    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5506  -19.3758    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8357  -18.9617    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8378  -18.1373    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5540  -17.7262    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2697  -18.1452    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2641  -18.9682    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1242  -17.7231    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4086  -18.1338    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4104  -18.9576    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6956  -19.3683    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9811  -18.9538    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9858  -18.1245    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7011  -17.7176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9732  -21.8503    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6875  -21.4371    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4024  -21.8492    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6868  -20.6120    0.0000 O   0  0  0  0  0  0           0  0  0
   15.4005  -22.6745    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1113  -23.0864    0.0000 N   0  0  0  0  0  0           0  0  0
   16.8280  -22.6768    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8293  -21.8508    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1140  -21.4343    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
  9 13  1  0     0  0
 22 28  2  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.10790539730952

><pIC50 value against TTDR00928>
6.75696195131371

$$$$

  SciTegic01161211242D

 33 37  0  0  0  0            999 V2000
    7.0446  -13.0166    0.0000 C   0  0
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    7.7591  -14.2588    0.0000 N   0  0
    8.4781  -13.8463    0.0000 C   0  0
    8.4781  -13.0166    0.0000 N   0  0
    7.7591  -12.5996    0.0000 C   0  0
    9.1920  -14.2597    0.0000 N   0  0
    9.9070  -13.8482    0.0000 C   0  0
   10.6179  -14.2657    0.0000 C   0  0
   11.3323  -13.8548    0.0000 C   0  0
   11.3340  -13.0290    0.0000 C   0  0
   10.6150  -12.6157    0.0000 C   0  0
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    7.7600  -11.7781    0.0000 C   0  0
    8.4755  -11.3652    0.0000 C   0  0
    8.4746  -10.5410    0.0000 C   0  0
    7.7591  -10.1287    0.0000 C   0  0
    7.0429  -10.5466    0.0000 C   0  0
    7.0472  -11.3695    0.0000 C   0  0
   12.0458  -12.6125    0.0000 C   0  0
   12.7141  -13.0961    0.0000 N   0  0
   13.3807  -12.6100    0.0000 N   0  0
   13.1242  -11.8258    0.0000 N   0  0
   12.2993  -11.8274    0.0000 N   0  0
    6.3263  -10.1376    0.0000 N   0  0
    6.3256   -9.3156    0.0000 C   0  0
    5.6132   -8.9066    0.0000 C   0  0
    4.8983   -9.3191    0.0000 O   0  0
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    5.6174  -10.5586    0.0000 C   0  0
   13.6079  -11.1573    0.0000 C   0  0
    9.1887  -10.1278    0.0000 C   0  0
    9.9077   -9.7156    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
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 29 30  1  0
 14 15  2  0
 23 31  1  0
  1  2  1  0
 16 32  1  0
 15 16  1  0
 32 33  3  0
M  END

><pIC50 value against TTDC00102>
7.34678748622466

><pIC50 value against TTDR00928>
6.85387196432176

$$$$

  Mrv0541 04051115152D          

 38 42  0  0  0  0            999 V2000
    0.5899    3.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    2.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    1.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3044    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    1.8717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.6342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5535   -0.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1623    0.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4478    0.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5912   -0.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -1.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 12 11  1  0  0  0  0
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 24 12  2  0  0  0  0
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 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
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 21 23  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  2  0  0  0  0
 31 30  1  0  0  0  0
 35 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 36 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
M  END

><pIC50 value against TTDC00102>
7.88605664769316

><pIC50 value against TTDR00928>
7

$$$$

  SciTegic11081110012D

 26 29  0  0  0  0            999 V2000
    5.9212    1.6624    0.0000 C   0  0
    6.5890    2.1468    0.0000 O   0  0
    6.3347    2.9316    0.0000 C   0  0
    5.5097    2.9323    0.0000 C   0  0
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    5.2111   -1.2250    0.0000 C   0  0
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    4.4965   -0.8126    0.0000 C   0  0
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    6.6356    0.4267    0.0000 C   0  0
    6.6351    1.2481    0.0000 C   0  0
    5.2062    1.2490    0.0000 C   0  0
    5.2050    0.4213    0.0000 C   0  0
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    8.7802   -0.8008    0.0000 C   0  0
    8.0704   -2.0409    0.0000 O   0  0
    9.5325   -1.1364    0.0000 O   0  0
   10.0823   -0.5213    0.0000 C   0  0
    9.6670    0.1917    0.0000 C   0  0
    8.8608    0.0170    0.0000 C   0  0
   10.9031   -0.6044    0.0000 Cl  0  0
 11 13  1  0
 13 14  1  0
  6  7  2  0
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  7  8  1  0
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 13 17  1  0
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 19 21  2  0
 20 22  1  0
 10 11  2  0
 11  6  1  0
  1  2  1  0
  6 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 23 26  1  0
M  END

><pIC50 value against TTDC00102>
7.39794000867204

><pIC50 value against TTDR00928>
7.09691001300806

$$$$

  SciTegic06011109532D

 32 35  0  0  0  0            999 V2000
    4.3076  -21.7885    0.0000 C   0  0
    5.0209  -21.3740    0.0000 C   0  0
    5.0186  -20.5489    0.0000 O   0  0
    5.7365  -21.7845    0.0000 N   0  0
    6.4030  -21.2976    0.0000 C   0  0
    7.1871  -21.5481    0.0000 C   0  0
    7.6701  -20.8794    0.0000 C   0  0
    7.1834  -20.2132    0.0000 C   0  0
    6.3995  -20.4704    0.0000 S   0  0
    8.4951  -20.8770    0.0000 C   0  0
    4.3099  -22.6135    0.0000 C   0  0
    7.4474  -22.3326    0.0000 C   0  0
    6.9651  -23.0020    0.0000 N   0  0
    7.4525  -23.6676    0.0000 C   0  0
    8.2362  -23.4096    0.0000 N   0  0
    8.2329  -22.5846    0.0000 N   0  0
    3.5965  -23.0224    0.0000 C   0  0
    3.5985  -23.8466    0.0000 C   0  0
    4.3147  -24.2579    0.0000 C   0  0
    5.0304  -23.8390    0.0000 C   0  0
    5.0249  -23.0161    0.0000 C   0  0
    4.3180  -25.0829    0.0000 O   0  0
    3.6052  -25.4984    0.0000 C   0  0
    2.8891  -25.0889    0.0000 C   0  0
    2.1763  -25.5043    0.0000 C   0  0
    1.4602  -25.0948    0.0000 N   0  0
    1.4597  -24.2711    0.0000 C   0  0
    0.7476  -23.8616    0.0000 C   0  0
    0.0324  -24.2736    0.0000 C   0  0
    0.0338  -25.0995    0.0000 C   0  0
    0.7504  -25.5135    0.0000 C   0  0
    7.2006  -24.4532    0.0000 C   0  0
 16 12  1  0
  6 12  1  0
  7  8  2  0
 11 17  2  0
  8  9  1  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  7 10  1  0
 20 21  2  0
 21 11  1  0
  5  6  2  0
 19 22  1  0
  1 11  1  0
 22 23  1  0
 12 13  2  0
 23 24  1  0
  2  3  2  0
 24 25  1  0
  1  2  1  0
 25 26  1  0
 26 27  1  0
  2  4  1  0
  6  7  1  0
 13 14  1  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
 15 16  1  0
 14 32  1  0
M  END

><pIC50 value against TTDC00102>
6.33441900898205

><pIC50 value against TTDR00928>
6.70553377383841

$$$$

  SciTegic04151115542D

 27 31  0  0  0  0            999 V2000
   19.9527   -6.9583    0.0000 C   0  0
   19.9516   -7.7857    0.0000 C   0  0
   20.6664   -8.1985    0.0000 C   0  0
   20.6646   -6.5455    0.0000 C   0  0
   21.3800   -6.9547    0.0000 C   0  0
   21.3807   -7.7815    0.0000 C   0  0
   22.0960   -8.1925    0.0000 C   0  0
   22.8111   -7.7777    0.0000 C   0  0
   22.8063   -6.9477    0.0000 C   0  0
   22.0904   -6.5405    0.0000 C   0  0
   23.5313   -8.1846    0.0000 N   0  0
   23.6208   -9.0047    0.0000 C   0  0
   24.4284   -9.1731    0.0000 N   0  0
   24.8382   -8.4570    0.0000 N   0  0
   24.2837   -7.8461    0.0000 C   0  0
   23.0099   -9.5591    0.0000 O   0  0
   24.4520   -7.0385    0.0000 C   0  0
   25.2372   -6.7850    0.0000 C   0  0
   25.4058   -5.9782    0.0000 C   0  0
   24.7901   -5.4276    0.0000 N   0  0
   24.0033   -5.6895    0.0000 C   0  0
   23.8385   -6.4957    0.0000 C   0  0
   26.1895   -5.7205    0.0000 N   0  0
   26.8045   -6.2704    0.0000 C   0  0
   26.8499   -7.0900    0.0000 C   0  0
   27.6736   -7.0440    0.0000 C   0  0
   27.6276   -6.2203    0.0000 C   0  0
  6  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
 25 26  1  0
 26 27  1  0
 27 24  1  0
M  END

><pIC50 value against TTDC00102>
5.74472749489669

><pIC50 value against TTDR00928>
7.15490195998574

$$$$

  SciTegic06011109532D

 26 29  0  0  0  0            999 V2000
   -2.4716   -9.3593    0.0000 C   0  0
   -1.7583   -8.9447    0.0000 C   0  0
   -1.7605   -8.1197    0.0000 O   0  0
   -1.0425   -9.3553    0.0000 N   0  0
   -0.3761   -8.8684    0.0000 C   0  0
    0.4080   -9.1189    0.0000 C   0  0
    0.8911   -8.4501    0.0000 C   0  0
    0.4043   -7.7840    0.0000 C   0  0
   -0.3796   -8.0412    0.0000 S   0  0
   -2.4692  -10.1844    0.0000 C   0  0
    0.6684   -9.9035    0.0000 C   0  0
    0.1860  -10.5728    0.0000 N   0  0
    0.6735  -11.2385    0.0000 C   0  0
    1.4572  -10.9805    0.0000 N   0  0
    1.4540  -10.1555    0.0000 N   0  0
   -2.4646  -11.8289    0.0000 C   0  0
   -1.7488  -11.4099    0.0000 C   0  0
   -1.7543  -10.5870    0.0000 C   0  0
   -3.1808  -11.4175    0.0000 C   0  0
   -3.1794  -10.5950    0.0000 C   0  0
   -3.8898  -10.1845    0.0000 C   0  0
   -4.6021  -10.5950    0.0000 C   0  0
   -4.5995  -11.4207    0.0000 N   0  0
   -3.8885  -11.8276    0.0000 C   0  0
    1.7117   -8.4445    0.0000 C   0  0
    2.5367   -8.4422    0.0000 N   0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6 11  1  0
 10 20  2  0
  6  7  1  0
 19 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 10  1  0
  9  5  1  0
  4  5  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
 11 12  2  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  2  3  2  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
  2  4  1  0
 25 26  3  0
  7 25  1  0
M  END

><pIC50 value against TTDC00102>
7.95860731484177

><pIC50 value against TTDR00928>
8.15490195998574

$$$$

          11280715512D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
   13.0098   -6.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0109   -7.5107    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2961   -7.9235    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5797   -7.5102    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5825   -6.6797    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2979   -6.2705    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3032   -5.4484    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5883   -5.0344    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5904   -4.2101    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3067   -3.7990    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0223   -4.2180    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0167   -5.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8770   -3.7959    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1615   -4.2066    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1632   -5.0303    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4486   -5.4409    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7341   -5.0265    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7389   -4.1973    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4541   -3.7904    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7257   -7.9226    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4399   -7.5095    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1547   -7.9215    0.0000 C   0  0  2  0  0  0           0  0  0
   14.4392   -6.6845    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1528   -8.7467    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8635   -9.1586    0.0000 N   0  0  3  0  0  0           0  0  0
   16.5801   -8.7490    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5814   -7.9231    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8661   -7.5067    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8610   -9.9836    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1453  -10.3939    0.0000 O   0  0  0  0  0  0           0  0  0
   16.5743  -10.3982    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0181   -5.4363    0.0000 F   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 22 21  1  0     0  0
  5  6  1  0     0  0
 21 23  2  0     0  0
 22 24  1  1     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
 22 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  3  4  1  0     0  0
 29 31  1  0     0  0
 14 15  1  0     0  0
 17 32  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.90308998699194

><pIC50 value against TTDR00928>
8

$$$$

  CDK    9/16/09,10:1

 38 42  0  0  0  0  0  0  0  0999 V2000
    4.9484   -4.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -5.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6683   -5.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3817   -5.0794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3766   -4.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6582   -3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981   -5.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1020   -6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8106   -5.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2334   -0.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2321   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9451   -1.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6612   -0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -1.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529   -1.6432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9413   -0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4520   -0.2977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171   -1.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.6787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -2.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6517    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8016   -3.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5145   -4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319   -3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299   -3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0788    1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0753    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6448    1.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876   -2.6220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    2.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199    3.1462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2159    1.9028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472    3.1573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0 
 11 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
 12 15  2  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 14 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 21  1  0  0  0  0 
 13 10  1  0  0  0  0 
 22 28  2  0  0  0  0 
 14 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  2  0  0  0  0 
  4  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 22  1  0  0  0  0 
  7  8  1  0  0  0  0 
 23 33  1  0  0  0  0 
  1  6  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 35 37  2  0  0  0  0 
 18 14  1  0  0  0  0 
 31 38  1  0  0  0  0 
 26  1  1  0  0  0  0 
M  END

><pIC50 value against TTDC00102>
5.50003813440381

><pIC50 value against TTDR00928>
5.30007559725752

$$$$

  SciTegic01161211263D

 32 34  0  0  0  0            999 V2000
   -4.4885   -2.4612    0.0000 C   0  0
   -4.4898   -3.2887    0.0000 C   0  0
   -3.7768   -3.7016    0.0000 C   0  0
   -3.0576   -3.2882    0.0000 C   0  0
   -3.0607   -2.4571    0.0000 C   0  0
   -3.7788   -2.0484    0.0000 C   0  0
   -5.2033   -2.0492    0.0000 S   0  0
   -5.9214   -1.6362    0.0000 C   0  0
   -4.7917   -1.3343    0.0000 O   0  0
   -5.6119   -2.7660    0.0000 O   0  0
   -2.3427   -3.7001    0.0000 C   0  0
   -1.6286   -3.2869    0.0000 N   0  0
   -0.9139   -3.6987    0.0000 C   0  0
   -0.1998   -3.2856    0.0000 C   0  0
   -0.9131   -4.5237    0.0000 O   0  0
    0.5106   -3.7001    0.0000 N   0  0
    1.2242   -3.2876    0.0000 C   0  0
    1.2239   -2.4617    0.0000 C   0  0
    0.5040   -2.0501    0.0000 C   0  0
   -0.2066   -2.4649    0.0000 C   0  0
    0.5004   -1.2251    0.0000 N   0  0
    1.9374   -2.0477    0.0000 C   0  0
    2.6445   -1.6271    0.0000 N   0  0
    1.9388   -3.6997    0.0000 N   0  0
    2.6531   -3.2870    0.0000 C   0  0
    3.3677   -3.6992    0.0000 C   0  0
    4.0820   -3.2864    0.0000 C   0  0
    4.7946   -3.7037    0.0000 C   0  0
    5.5084   -3.2916    0.0000 C   0  0
    5.5085   -2.4658    0.0000 C   0  0
    4.7888   -2.0537    0.0000 C   0  0
    4.0780   -2.4682    0.0000 C   0  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 29 30  2  0
 13 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDC00102>
6.58502665202918

><pIC50 value against TTDR00928>
5.56863623584101

$$$$

  SciTegic12011114592D

 29 32  0  0  0  0            999 V2000
   -2.4336  -19.5485    0.0000 C   0  0
   -1.7172  -19.1352    0.0000 C   0  0
   -1.7200  -18.3047    0.0000 C   0  0
   -2.4354  -17.8955    0.0000 C   0  0
   -3.1484  -19.1357    0.0000 C   0  0
   -3.1461  -18.3101    0.0000 C   0  0
   -3.8588  -17.8971    0.0000 C   0  0
   -4.5743  -18.3086    0.0000 C   0  0
   -4.5726  -19.1373    0.0000 C   0  0
   -3.8593  -19.5465    0.0000 N   0  0
   -2.4389  -17.0705    0.0000 C   0  0
   -1.7262  -16.6550    0.0000 C   0  0
   -1.7298  -15.8300    0.0000 O   0  0
   -1.0100  -17.0644    0.0000 N   0  0
   -0.2970  -16.6486    0.0000 C   0  0
    0.4886  -16.9054    0.0000 C   0  0
    0.9738  -16.2381    0.0000 C   0  0
    0.4890  -15.5705    0.0000 C   0  0
   -0.2956  -15.8253    0.0000 S   0  0
    1.7988  -16.2384    0.0000 Cl  0  0
    0.7427  -17.6903    0.0000 C   0  0
    0.2567  -18.3554    0.0000 N   0  0
    0.7409  -19.0233    0.0000 C   0  0
    1.5258  -18.7692    0.0000 N   0  0
    1.5266  -17.9442    0.0000 N   0  0
   -2.4338  -20.3735    0.0000 C   0  0
   -3.1484  -20.7859    0.0000 F   0  0
   -1.7194  -20.7862    0.0000 F   0  0
   -2.4417  -21.1958    0.0000 F   0  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  2  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  1 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
  2  3  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00102>
7.09151498112135

><pIC50 value against TTDR00928>
6.73754891026957

$$$$

  CDK    9/16/09,10:1

 39 43  0  0  0  0  0  0  0  0999 V2000
   12.7216   -4.3744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7277   -5.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4415   -5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1550   -5.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1499   -4.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4315   -3.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8714   -5.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8752   -6.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5839   -5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0066   -0.6691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0054   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7183   -1.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7163   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4345   -0.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4350   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2261   -1.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7145   -1.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2253   -0.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2903   -1.9081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7125    0.5687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2891   -2.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4250    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5748   -3.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733   -3.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2876   -4.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0050   -3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -3.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1399    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8520    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8486    1.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1271    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4181    1.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8607   -2.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8617   -1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7001    2.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6932    3.0362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9892    1.7928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1204    3.0473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2875   -5.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 13 20  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 22  1  0  0  0  0 
  4  5  1  0  0  0  0 
 21 23  2  0  0  0  0 
 11 12  1  0  0  0  0 
 23 24  1  0  0  0  0 
 12 15  2  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 14 13  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 21  1  0  0  0  0 
 13 10  1  0  0  0  0 
 22 28  2  0  0  0  0 
 14 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  2  0  0  0  0 
  4  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 22  1  0  0  0  0 
  7  8  1  0  0  0  0 
 23 33  1  0  0  0  0 
  1  6  1  0  0  0  0 
 33 34  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  1  0  0  0  0 
 17 18  2  0  0  0  0 
 35 37  2  0  0  0  0 
 18 14  1  0  0  0  0 
 31 38  1  0  0  0  0 
 26  1  1  0  0  0  0 
  7  9  1  0  0  0  0 
 25 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00102>
5.40993876919626

><pIC50 value against TTDR00928>
5.19997064075587

$$$$

  SciTegic04151115542D

 29 33  0  0  0  0            999 V2000
   -5.5681   -6.3750    0.0000 C   0  0
   -5.5693   -7.2023    0.0000 C   0  0
   -4.8544   -7.6152    0.0000 C   0  0
   -4.8562   -5.9622    0.0000 C   0  0
   -4.1409   -6.3713    0.0000 C   0  0
   -4.1401   -7.1982    0.0000 C   0  0
   -3.4248   -7.6091    0.0000 C   0  0
   -2.7098   -7.1944    0.0000 C   0  0
   -2.7145   -6.3644    0.0000 C   0  0
   -3.4304   -5.9572    0.0000 C   0  0
   -1.9895   -7.6012    0.0000 N   0  0
   -1.9000   -8.4214    0.0000 C   0  0
   -1.0924   -8.5897    0.0000 N   0  0
   -0.6827   -7.8736    0.0000 N   0  0
   -1.2371   -7.2628    0.0000 C   0  0
   -2.5110   -8.9758    0.0000 O   0  0
   -1.0688   -6.4551    0.0000 C   0  0
   -0.2836   -6.2016    0.0000 C   0  0
   -0.1151   -5.3948    0.0000 C   0  0
   -0.7307   -4.8443    0.0000 N   0  0
   -1.5175   -5.1062    0.0000 C   0  0
   -1.6823   -5.9124    0.0000 C   0  0
    0.6687   -5.1372    0.0000 N   0  0
    1.2837   -5.6871    0.0000 C   0  0
    1.1133   -6.4911    0.0000 C   0  0
    1.7243   -7.0401    0.0000 C   0  0
    2.5097   -6.7863    0.0000 C   0  0
    2.6806   -5.9783    0.0000 O   0  0
    2.0660   -5.4239    0.0000 C   0  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00102>
6.13076828026902

><pIC50 value against TTDR00928>
7.49485002168009

$$$$

  SciTegic01161211242D

 36 41  0  0  0  0            999 V2000
   -3.9374  -19.1916    0.0000 C   0  0
   -3.9374  -20.0213    0.0000 C   0  0
   -3.2228  -20.4338    0.0000 N   0  0
   -2.5038  -20.0213    0.0000 C   0  0
   -2.5038  -19.1916    0.0000 N   0  0
   -3.2228  -18.7746    0.0000 C   0  0
   -1.7898  -20.4348    0.0000 N   0  0
   -1.0747  -20.0233    0.0000 C   0  0
   -0.3639  -20.4408    0.0000 C   0  0
    0.3507  -20.0299    0.0000 C   0  0
    0.3524  -19.2040    0.0000 C   0  0
   -0.3667  -18.7907    0.0000 C   0  0
   -1.0783  -19.2039    0.0000 C   0  0
   -3.2220  -17.9531    0.0000 C   0  0
   -2.5064  -17.5401    0.0000 C   0  0
   -2.5072  -16.7158    0.0000 C   0  0
   -3.2228  -16.3035    0.0000 C   0  0
   -3.9391  -16.7214    0.0000 C   0  0
   -3.9348  -17.5444    0.0000 C   0  0
    1.0642  -18.7875    0.0000 N   0  0
    1.7326  -19.2711    0.0000 C   0  0
    2.3991  -18.7849    0.0000 N   0  0
    2.1427  -18.0007    0.0000 C   0  0
    1.3177  -18.0024    0.0000 N   0  0
   -4.6556  -16.3124    0.0000 N   0  0
   -4.6564  -15.4903    0.0000 C   0  0
   -5.3688  -15.0813    0.0000 C   0  0
   -6.0837  -15.4939    0.0000 O   0  0
   -6.0816  -16.3199    0.0000 C   0  0
   -5.3647  -16.7334    0.0000 C   0  0
    2.6265  -17.3316    0.0000 C   0  0
    3.4513  -17.3264    0.0000 C   0  0
    3.8567  -16.6087    0.0000 C   0  0
    3.4372  -15.8973    0.0000 C   0  0
    2.6079  -15.9080    0.0000 N   0  0
    2.2062  -16.6263    0.0000 C   0  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  6 14  1  0
 20 21  1  0
  2  3  2  0
  9 10  1  0
  3  4  1  0
 10 11  2  0
  4  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 20  1  0
 11 12  1  0
 18 25  1  0
 25 26  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
  4  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 23 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
 16 17  2  0
 34 35  1  0
  1  6  2  0
 35 36  2  0
 36 31  1  0
M  END

><pIC50 value against TTDC00102>
7.01322826573375

><pIC50 value against TTDR00928>
7.07058107428571

$$$$

  SciTegic11081110012D

 23 25  0  0  0  0            999 V2000
    2.8694    0.0875    0.0000 C   0  0
    2.8682   -0.7398    0.0000 C   0  0
    3.5831   -1.1527    0.0000 C   0  0
    4.2995   -0.7394    0.0000 C   0  0
    4.2966    0.0912    0.0000 C   0  0
    3.5813    0.5003    0.0000 C   0  0
    3.5788    1.3253    0.0000 N   0  0
    4.2939    1.7392    0.0000 C   0  0
    4.2934    2.5606    0.0000 C   0  0
    3.5796    2.9749    0.0000 N   0  0
    2.8645    2.5615    0.0000 C   0  0
    2.8633    1.7338    0.0000 C   0  0
    5.0096    0.5064    0.0000 N   0  0
    5.7256    0.0966    0.0000 C   0  0
    6.4385    0.5117    0.0000 C   0  0
    5.7287   -0.7284    0.0000 O   0  0
    7.1951    0.1742    0.0000 O   0  0
    7.7448    0.7894    0.0000 C   0  0
    7.3296    1.5023    0.0000 C   0  0
    6.5233    1.3277    0.0000 C   0  0
    8.5656    0.7062    0.0000 Br  0  0
    2.1548    0.4999    0.0000 Cl  0  0
    3.5802    3.7999    0.0000 C   0  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
  1 22  1  0
  8  9  1  0
 10 23  1  0
M  END

><pIC50 value against TTDC00102>
6.44369749923271

><pIC50 value against TTDR00928>
5.92081875395237

$$$$

  SciTegic11081110012D

 27 30  0  0  0  0            999 V2000
   -2.8329  -12.0585    0.0000 C   0  0
   -2.1651  -11.5741    0.0000 O   0  0
   -2.4194  -10.7892    0.0000 C   0  0
   -3.2445  -10.7886    0.0000 C   0  0
   -3.4999  -11.5730    0.0000 O   0  0
   -3.5431  -14.9458    0.0000 C   0  0
   -3.5443  -15.7732    0.0000 C   0  0
   -2.8294  -16.1860    0.0000 C   0  0
   -2.1130  -15.7727    0.0000 C   0  0
   -2.1159  -14.9422    0.0000 C   0  0
   -2.8312  -14.5330    0.0000 C   0  0
   -4.2577  -14.5335    0.0000 C   0  0
   -2.8337  -13.7080    0.0000 N   0  0
   -2.1186  -13.2941    0.0000 C   0  0
   -2.1191  -12.4727    0.0000 C   0  0
   -3.5480  -12.4719    0.0000 C   0  0
   -3.5492  -13.2995    0.0000 C   0  0
   -1.4029  -14.5270    0.0000 N   0  0
   -0.6869  -14.9368    0.0000 C   0  0
    0.0260  -14.5216    0.0000 C   0  0
   -0.6838  -15.7618    0.0000 O   0  0
    0.7784  -14.8573    0.0000 O   0  0
    1.3281  -14.2421    0.0000 C   0  0
    0.9129  -13.5291    0.0000 C   0  0
    0.1066  -13.7038    0.0000 C   0  0
    2.1489  -14.3253    0.0000 C   0  0
    2.4873  -15.0777    0.0000 C   0  0
 13 14  1  0
  6  7  2  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
 13 17  1  0
 14 15  1  0
 15  1  1  0
  1 16  1  0
 16 17  1  0
  8  9  2  0
 10 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  1  1  0
 19 21  2  0
 20 22  1  0
 10 11  2  0
 11  6  1  0
  1  2  1  0
  6 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 23 26  1  0
 11 13  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00102>
5.85387196432176

><pIC50 value against TTDR00928>
6

$$$$

  SciTegic04301217312D

 35 39  0  0  0  0            999 V2000
   15.1007  -21.8294    0.0000 C   0  0
   15.0995  -22.6576    0.0000 C   0  0
   15.8150  -23.0708    0.0000 C   0  0
   16.5322  -22.6571    0.0000 C   0  0
   16.5293  -21.8258    0.0000 C   0  0
   15.8132  -21.4162    0.0000 C   0  0
   14.3840  -23.0699    0.0000 N   0  0
   14.3854  -21.4167    0.0000 F   0  0
   13.6692  -22.6564    0.0000 C   0  0
   13.5869  -21.8368    0.0000 N   0  0
   12.9180  -22.9933    0.0000 N   0  0
   12.3659  -22.3794    0.0000 C   0  0
   12.7801  -21.6691    0.0000 C   0  0
   12.3721  -20.9574    0.0000 C   0  0
   11.5501  -20.9548    0.0000 N   0  0
   11.1378  -21.6698    0.0000 C   0  0
   11.5482  -22.3785    0.0000 N   0  0
   12.9159  -23.8170    0.0000 C   0  0  2  0  0  0
   10.3120  -21.6705    0.0000 N   0  0
    9.8997  -22.3860    0.0000 C   0  0
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    9.9061  -23.8083    0.0000 C   0  0
   10.3145  -23.0930    0.0000 C   0  0
    8.6647  -24.5277    0.0000 O   0  0
    7.8389  -24.5295    0.0000 C   0  0
   12.2001  -24.2213    0.0000 C   0  0
   12.1960  -25.0413    0.0000 C   0  0
   12.9064  -25.4589    0.0000 C   0  0  1  0  0  0
   13.6226  -25.0501    0.0000 C   0  0
   13.6284  -24.2238    0.0000 C   0  0
   12.9012  -26.2846    0.0000 C   0  0
   12.1834  -26.6930    0.0000 O   0  0
   13.6137  -26.7021    0.0000 N   0  0
 16 17  2  0
 17 12  1  0
 18 11  1  1
  7  9  1  0
 16 19  1  0
  9 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 13  1  0
 22 23  2  0
 12 11  1  0
 23 24  1  0
 11  9  1  0
 24 25  2  0
 25 20  1  0
  5  6  2  0
 23 26  1  0
  6  1  1  0
 26 27  1  0
 18 28  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 14 15  2  0
 18 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  1
 15 16  1  0
 33 34  2  0
  1  8  1  0
 33 35  1  0
M  END

><pIC50 value against TTDC00102>
6.74472749489669

><pIC50 value against TTDR00928>
7.61978875828839

$$$$

  SciTegic12011114592D

 26 29  0  0  0  0            999 V2000
   -2.7291  -15.4218    0.0000 C   0  0
   -2.0128  -15.0085    0.0000 C   0  0
   -2.0157  -14.1781    0.0000 C   0  0
   -2.7309  -13.7690    0.0000 N   0  0
   -3.4439  -15.0090    0.0000 C   0  0
   -3.4415  -14.1835    0.0000 C   0  0
   -4.1541  -13.7706    0.0000 C   0  0
   -4.8696  -14.1820    0.0000 C   0  0
   -4.8679  -15.0106    0.0000 C   0  0
   -4.1546  -15.4198    0.0000 N   0  0
   -2.7345  -12.9441    0.0000 C   0  0
   -2.0219  -12.5286    0.0000 C   0  0
   -2.0254  -11.7037    0.0000 O   0  0
   -1.3058  -12.9380    0.0000 N   0  0
   -0.5928  -12.5222    0.0000 C   0  0
    0.1928  -12.7790    0.0000 C   0  0
    0.6778  -12.1118    0.0000 C   0  0
    0.1932  -11.4442    0.0000 C   0  0
   -0.5914  -11.6990    0.0000 S   0  0
    1.5027  -12.1121    0.0000 Br  0  0
   -1.3028  -13.7630    0.0000 O   0  0
    0.4469  -13.5638    0.0000 C   0  0
   -0.0355  -14.2315    0.0000 S   0  0
    0.4487  -14.8993    0.0000 C   0  0
    1.2336  -14.6453    0.0000 C   0  0
    1.2343  -13.8204    0.0000 N   0  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
  3 21  2  0
 10  5  2  0
 16 22  1  0
 22 23  1  0
  1  2  1  0
  4 11  1  0
  5  1  1  0
 11 12  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
M  END

><pIC50 value against TTDC00102>
7.88605664769316

><pIC50 value against TTDR00928>
7.82390874094432

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -3.4397    0.4872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    1.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -0.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1397    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452    1.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443    1.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903   -0.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6423   -1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -2.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9394   -2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  8  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
 16  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  0  0  0  0
 15 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
M  END

><pIC50 value against TTDC00102>
5.48148606012211

><pIC50 value against TTDR00928>
5.48148606012211

$$$$

  SciTegic12011114592D

 26 29  0  0  0  0            999 V2000
   -2.7709   -1.2151    0.0000 C   0  0
   -2.0546   -0.8019    0.0000 C   0  0
   -2.0574    0.0287    0.0000 C   0  0
   -2.7727    0.4378    0.0000 N   0  0
   -3.4857   -0.8023    0.0000 C   0  0
   -3.4834    0.0232    0.0000 C   0  0
   -4.1960    0.4362    0.0000 C   0  0
   -4.9115    0.0248    0.0000 C   0  0
   -4.9098   -0.8040    0.0000 N   0  0
   -4.1965   -1.2131    0.0000 C   0  0
   -2.7762    1.2627    0.0000 C   0  0
   -2.0636    1.6783    0.0000 C   0  0
   -2.0672    2.5031    0.0000 O   0  0
   -1.3474    1.2688    0.0000 N   0  0
   -0.6345    1.6847    0.0000 C   0  0
    0.1511    1.4278    0.0000 C   0  0
    0.6363    2.0951    0.0000 C   0  0
    0.1515    2.7626    0.0000 C   0  0
   -0.6331    2.5078    0.0000 S   0  0
    1.4612    2.0949    0.0000 Br  0  0
    0.4052    0.6430    0.0000 C   0  0
   -0.0808   -0.0220    0.0000 N   0  0
    0.4034   -0.6900    0.0000 C   0  0
    1.1882   -0.4359    0.0000 N   0  0
    1.1890    0.3891    0.0000 N   0  0
   -1.3445    0.4439    0.0000 O   0  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  3 26  2  0
M  END

><pIC50 value against TTDC00102>
8.39794000867204

><pIC50 value against TTDR00928>
8.15490195998574

$$$$

          11280715532D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -0.8495   -8.7629    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8507   -9.5905    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1378  -10.0034    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5815   -9.5899    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5784   -8.7589    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1398   -8.3502    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1437   -7.5252    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2908   -8.3429    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0021   -7.9309    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2963  -10.0017    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0104   -9.5886    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7252  -10.0004    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5658  -10.0020    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2796   -9.5884    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9946   -9.9999    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7085   -9.5863    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7052   -8.7631    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4182   -8.3496    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1342   -8.7611    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1327   -9.5904    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4192  -10.0001    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5670  -10.8269    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.8485   -8.3485    0.0000 S   0  0  3  0  0  0           0  0  0
   -6.5676   -7.9334    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4361   -7.6341    0.0000 O   0  0  0  0  0  0           0  0  0
   -6.2611   -9.0629    0.0000 O   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  3  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  4 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  2  3  1  0     0  0
 13 22  2  0     0  0
 10 11  1  0     0  0
 19 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  2  0     0  0
  6  1  1  0     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDC00102>
7.72124639904717

><pIC50 value against TTDR00928>
7.22184874961636

$$$$

  SciTegic01161211233D

 29 30  0  0  0  0            999 V2000
    9.0688   -3.0157    0.0000 C   0  0
    9.0674   -3.8434    0.0000 C   0  0
    9.7804   -4.2563    0.0000 C   0  0
   10.4997   -3.8428    0.0000 C   0  0
   10.4966   -3.0118    0.0000 C   0  0
    9.7785   -2.6030    0.0000 C   0  0
    8.3540   -2.6039    0.0000 S   0  0
    7.6358   -2.1908    0.0000 C   0  0
    8.7656   -1.8889    0.0000 O   0  0
    7.9453   -3.3205    0.0000 O   0  0
   11.2146   -4.2546    0.0000 C   0  0
   11.9287   -3.8415    0.0000 N   0  0
   12.6435   -4.2533    0.0000 C   0  0
   13.3576   -3.8402    0.0000 C   0  0
   12.6443   -5.0783    0.0000 O   0  0
   14.0680   -4.2548    0.0000 N   0  0
   14.7815   -3.8423    0.0000 C   0  0
   14.7813   -3.0164    0.0000 C   0  0
   14.0614   -2.6047    0.0000 C   0  0
   13.3508   -3.0195    0.0000 C   0  0
   14.0578   -1.7797    0.0000 N   0  0
   15.4948   -2.6022    0.0000 C   0  0
   16.2020   -2.1816    0.0000 C   0  0
   15.4962   -4.2544    0.0000 O   0  0
   16.2105   -3.8416    0.0000 C   0  0
   16.9251   -4.2538    0.0000 C   0  0
   16.9109   -1.7599    0.0000 C   0  0
   17.6307   -2.1630    0.0000 C   0  0
   18.3398   -1.7413    0.0000 O   0  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00102>
5.65

><pIC50 value against TTDR00928>
5.1331221856625

$$$$

  SciTegic02271217242D

 28 31  0  0  0  0            999 V2000
    6.9949  -23.1474    0.0000 C   0  0
    6.9937  -23.9749    0.0000 C   0  0
    7.7086  -24.3877    0.0000 N   0  0
    8.4251  -23.9744    0.0000 C   0  0
    8.4222  -23.1438    0.0000 C   0  0
    7.7068  -22.7346    0.0000 C   0  0
    9.1402  -24.3858    0.0000 O   0  0
    9.8541  -23.9721    0.0000 C   0  0
   10.5659  -24.3840    0.0000 C   0  0
   11.2793  -23.9710    0.0000 C   0  0
   11.2785  -23.1450    0.0000 C   0  0
   10.5582  -22.7338    0.0000 C   0  0
    9.8479  -23.1491    0.0000 C   0  0
    7.7043  -21.9095    0.0000 N   0  0
    8.4176  -21.4949    0.0000 C   0  0
    9.1312  -21.9077    0.0000 C   0  0
    9.8440  -21.4937    0.0000 C   0  0
    9.8420  -20.6678    0.0000 C   0  0
    9.1212  -20.2576    0.0000 C   0  0
    8.4114  -20.6740    0.0000 C   0  0
   11.9918  -22.7305    0.0000 O   0  0
   12.7075  -23.1409    0.0000 C   0  0
    6.2802  -22.7351    0.0000 Cl  0  0
    7.6913  -20.2687    0.0000 C   0  0
    7.5991  -19.4489    0.0000 N   0  0
    6.7909  -19.2832    0.0000 N   0  0
    6.3834  -20.0007    0.0000 C   0  0
    6.9400  -20.6097    0.0000 N   0  0
  1  2  2  0
  6 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
  1 23  1  0
 24 25  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 13  8  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 20 24  1  0
M  END

><pIC50 value against TTDC00102>
6.92081875395237

><pIC50 value against TTDR00928>
6.85387196432176

$$$$

  SciTegic01161211233D

 32 34  0  0  0  0            999 V2000
   -4.4565   -8.7540    0.0000 C   0  0
   -4.4578   -9.5816    0.0000 C   0  0
   -3.7448   -9.9944    0.0000 C   0  0
   -3.0255   -9.5810    0.0000 C   0  0
   -3.0287   -8.7500    0.0000 C   0  0
   -3.7467   -8.3411    0.0000 C   0  0
   -5.1713   -8.3420    0.0000 S   0  0
   -5.8895   -7.9290    0.0000 C   0  0
   -4.7597   -7.6271    0.0000 O   0  0
   -5.5799   -9.0588    0.0000 O   0  0
   -2.3106   -9.9929    0.0000 C   0  0
   -1.5966   -9.5797    0.0000 N   0  0
   -0.8817   -9.9915    0.0000 C   0  0
   -0.1676   -9.5784    0.0000 C   0  0
   -0.8810  -10.8165    0.0000 O   0  0
    0.5427   -9.9929    0.0000 N   0  0
    1.2563   -9.5805    0.0000 C   0  0
    1.2560   -8.7545    0.0000 C   0  0
    0.5361   -8.3429    0.0000 C   0  0
   -0.1746   -8.7577    0.0000 C   0  0
    0.5325   -7.5179    0.0000 N   0  0
    1.9695   -8.3405    0.0000 C   0  0
    1.9694   -9.9915    0.0000 O   0  0
    2.6849   -8.7513    0.0000 C   0  0
    3.3984   -8.3373    0.0000 C   0  0
    4.1120   -8.7527    0.0000 C   0  0
    4.8251   -8.3393    0.0000 C   0  0
    4.8237   -7.5134    0.0000 C   0  0
    4.1032   -7.1027    0.0000 C   0  0
    3.3932   -7.5185    0.0000 C   0  0
    2.6836   -9.5786    0.0000 C   0  0
    3.3983   -9.9907    0.0000 C   0  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 17 23  1  0
  5  6  2  0
 22 24  2  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 29 30  2  0
 30 25  1  0
 13 15  2  0
 23 31  1  0
  3  4  2  0
 31 32  1  0
M  END

><pIC50 value against TTDC00102>
5.61439372640169

><pIC50 value against TTDR00928>
5.15989390554324

$$$$

  SciTegic11081110012D

 21 24  0  0  0  0            999 V2000
    3.7178  -16.6297    0.0000 C   0  0
    3.7178  -17.4585    0.0000 C   0  0
    4.4317  -17.8706    0.0000 C   0  0
    4.4317  -16.2131    0.0000 C   0  0
    5.1499  -16.6297    0.0000 C   0  0
    5.1464  -17.4585    0.0000 C   0  0
    5.8584  -17.8735    0.0000 C   0  0
    6.5785  -17.4645    0.0000 C   0  0
    6.5820  -16.6359    0.0000 C   0  0
    5.8655  -16.2161    0.0000 C   0  0
    7.2906  -17.8800    0.0000 C   0  0
    7.2995  -18.7043    0.0000 C   0  0
    8.0861  -18.9503    0.0000 N   0  0
    8.5634  -18.2784    0.0000 N   0  0
    8.0717  -17.6169    0.0000 N   0  0
    6.5853  -19.1126    0.0000 C   0  0
    5.8736  -18.6948    0.0000 C   0  0
    5.1580  -19.1021    0.0000 C   0  0
    5.1529  -19.9271    0.0000 N   0  0
    5.8692  -20.3432    0.0000 C   0  0
    6.5820  -19.9335    0.0000 C   0  0
  9 10  1  0
 11 12  2  0
  5  6  1  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  3  6  1  0
  5  4  1  0
 16 17  1  0
  5 10  2  0
 17 18  2  0
  6  7  2  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
  8  9  2  0
 20 21  1  0
 21 16  2  0
 12 16  1  0
M  END

><pIC50 value against TTDC00102>
5.16430942850758

><pIC50 value against TTDR00928>
6.43889861635094

$$$$

          11280715502D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   12.8707  -13.1569    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8718  -13.9850    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1564  -14.3982    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4394  -13.9845    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4422  -13.1533    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1582  -12.7438    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1635  -11.9210    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4480  -11.5066    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4501  -10.6816    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1670  -10.2702    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8832  -10.6895    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8776  -11.5131    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7361  -10.2671    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0200  -10.6781    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0217  -11.5025    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3065  -11.9135    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5914  -11.4987    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5962  -10.6688    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3120  -10.2616    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5872  -14.3973    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3020  -13.9838    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0174  -14.3962    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3013  -13.1581    0.0000 O   0  0  0  0  0  0           0  0  0
   15.7321  -13.9827    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4475  -14.3950    0.0000 O   0  0  0  0  0  0           0  0  0
   17.1622  -13.9816    0.0000 C   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  9 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 21 23  2  0     0  0
 11 12  2  0     0  0
 22 24  1  0     0  0
 12  7  1  0     0  0
 24 25  1  0     0  0
  6  7  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.34582345812204

><pIC50 value against TTDR00928>
7.69897000433602

$$$$

  SciTegic04301217312D

 32 36  0  0  0  0            999 V2000
    9.8467  -13.2308    0.0000 C   0  0
    9.8455  -14.0591    0.0000 C   0  0
   10.5611  -14.4725    0.0000 C   0  0
   11.2783  -14.0586    0.0000 C   0  0
   11.2754  -13.2272    0.0000 C   0  0
   10.5593  -12.8177    0.0000 C   0  0
    9.1299  -14.4715    0.0000 N   0  0
    9.1313  -12.8181    0.0000 F   0  0
    8.4151  -14.0580    0.0000 C   0  0
    8.3328  -13.2383    0.0000 N   0  0
    7.6638  -14.3950    0.0000 N   0  0
    7.1116  -13.7808    0.0000 C   0  0
    7.5258  -13.0705    0.0000 C   0  0
    7.1178  -12.3587    0.0000 C   0  0
    6.2957  -12.3561    0.0000 N   0  0
    5.8833  -13.0712    0.0000 C   0  0
    6.2938  -13.7800    0.0000 N   0  0
    7.6617  -15.2187    0.0000 C   0  0
    5.0574  -13.0719    0.0000 N   0  0
    4.6451  -13.7874    0.0000 C   0  0
    3.8199  -13.7827    0.0000 C   0  0
    3.4077  -14.4975    0.0000 C   0  0
    3.8213  -15.2134    0.0000 C   0  0
    4.6515  -15.2100    0.0000 C   0  0
    5.0599  -14.4947    0.0000 C   0  0
    3.4100  -15.9296    0.0000 O   0  0
    2.5841  -15.9314    0.0000 C   0  0
    6.9458  -15.6230    0.0000 C   0  0
    6.9417  -16.4432    0.0000 C   0  0
    7.6521  -16.8608    0.0000 C   0  0
    8.3684  -16.4519    0.0000 C   0  0
    8.3742  -15.6255    0.0000 C   0  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 11 18  1  0
  7  9  1  0
 16 19  1  0
  9 10  2  0
 19 20  1  0
  4  5  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 13  1  0
 22 23  2  0
 12 11  1  0
 23 24  1  0
 11  9  1  0
 24 25  2  0
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  5  6  2  0
 23 26  1  0
  6  1  1  0
 26 27  1  0
 18 28  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 14 15  2  0
 18 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00102>
5.53760200210104

><pIC50 value against TTDR00928>
6.44369749923271

$$$$

  SciTegic04151115542D

 36 41  0  0  0  0            999 V2000
   -5.3556    1.3625    0.0000 C   0  0
   -5.3568    0.5352    0.0000 C   0  0
   -4.6419    0.1223    0.0000 C   0  0
   -4.6437    1.7753    0.0000 C   0  0
   -3.9284    1.3662    0.0000 C   0  0
   -3.9276    0.5393    0.0000 C   0  0
   -3.2123    0.1284    0.0000 C   0  0
   -2.4973    0.5431    0.0000 C   0  0
   -2.5020    1.3731    0.0000 C   0  0
   -3.2179    1.7803    0.0000 C   0  0
   -1.7770    0.1363    0.0000 N   0  0
   -1.6875   -0.6839    0.0000 C   0  0
   -0.8799   -0.8522    0.0000 N   0  0
   -0.4702   -0.1361    0.0000 N   0  0
   -1.0246    0.4747    0.0000 C   0  0
   -2.2985   -1.2383    0.0000 O   0  0
   -0.8563    1.2824    0.0000 C   0  0
   -0.0711    1.5359    0.0000 C   0  0
    0.0974    2.3427    0.0000 C   0  0
   -0.5182    2.8932    0.0000 N   0  0
   -1.3050    2.6313    0.0000 C   0  0
   -1.4698    1.8251    0.0000 C   0  0
    0.8812    2.6003    0.0000 N   0  0
    1.4962    2.0504    0.0000 C   0  0
    1.3258    1.2464    0.0000 C   0  0
    1.9368    0.6974    0.0000 C   0  0
    2.7222    0.9512    0.0000 C   0  0
    2.8931    1.7592    0.0000 C   0  0
    2.2785    2.3136    0.0000 C   0  0
   -0.5414   -1.6046    0.0000 C   0  0
   -1.0237   -2.2739    0.0000 C   0  0
   -1.8423   -2.1923    0.0000 C   0  0
   -2.3241   -2.8576    0.0000 C   0  0
   -1.9893   -3.6120    0.0000 O   0  0
   -1.1678   -3.6971    0.0000 C   0  0
   -0.6810   -3.0278    0.0000 C   0  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 30 31  1  0
 31 32  1  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00102>
6.3767507096021

><pIC50 value against TTDR00928>
7.65757731917779

$$$$

  SciTegic11081110012D

 28 31  0  0  0  0            999 V2000
    1.7671   -7.1585    0.0000 C   0  0
    2.4349   -6.6741    0.0000 O   0  0
    2.1806   -5.8892    0.0000 C   0  0
    1.3555   -5.8886    0.0000 C   0  0
    1.1001   -6.6730    0.0000 O   0  0
    1.0569  -10.0458    0.0000 C   0  0
    1.0557  -10.8732    0.0000 C   0  0
    1.7706  -11.2860    0.0000 C   0  0
    2.4870  -10.8727    0.0000 C   0  0
    2.4841  -10.0422    0.0000 C   0  0
    1.7688   -9.6330    0.0000 C   0  0
    0.3423   -9.6335    0.0000 C   0  0
    1.7663   -8.8080    0.0000 N   0  0
    2.4814   -8.3941    0.0000 C   0  0
    2.4809   -7.5727    0.0000 C   0  0
    1.0520   -7.5719    0.0000 C   0  0
    1.0508   -8.3995    0.0000 C   0  0
    3.1971   -9.6270    0.0000 N   0  0
    3.9131  -10.0368    0.0000 C   0  0
    4.6260   -9.6216    0.0000 C   0  0
    3.9162  -10.8618    0.0000 O   0  0
    5.3784   -9.9573    0.0000 O   0  0
    5.9281   -9.3421    0.0000 C   0  0
    5.5129   -8.6291    0.0000 C   0  0
    4.7066   -8.8038    0.0000 C   0  0
    6.7456   -9.4246    0.0000 C   0  0
    7.5664   -9.5078    0.0000 C   0  0
    8.3872   -9.5909    0.0000 C   0  0
  7  8  1  0
  3  4  1  0
 13 17  1  0
 14 15  1  0
 15  1  1  0
  1 16  1  0
 16 17  1  0
  8  9  2  0
 10 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  1  1  0
 19 21  2  0
 20 22  1  0
 10 11  2  0
 11  6  1  0
  1  2  1  0
  6 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 11 13  1  0
 13 14  1  0
  6  7  2  0
 26 27  3  0
 23 26  1  0
  2  3  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00102>
6.95860731484177

><pIC50 value against TTDR00928>
6.95860731484177

$$$$

  SciTegic08041117222D

 32 35  0  0  0  0            999 V2000
   24.6638  -20.5851    0.0000 O   0  0
   24.2555  -21.3017    0.0000 S   0  0
   25.0803  -21.2970    0.0000 O   0  0
   20.7684  -24.3971    0.0000 O   0  0
   19.9727  -24.6138    0.0000 S   0  0
   20.5582  -25.1946    0.0000 O   0  0
   19.2589  -20.0810    0.0000 C   0  0
   19.2577  -20.9083    0.0000 C   0  0
   19.9724  -21.3210    0.0000 C   0  0
   20.6888  -20.9078    0.0000 N   0  0
   20.6859  -20.0774    0.0000 C   0  0
   19.9706  -19.6682    0.0000 N   0  0
   21.3987  -19.6622    0.0000 N   0  0
   22.1146  -20.0720    0.0000 C   0  0
   22.1151  -20.8941    0.0000 C   0  0
   22.8270  -21.3037    0.0000 C   0  0
   23.5422  -20.8921    0.0000 N   0  0
   23.5411  -20.0663    0.0000 C   0  0
   22.8247  -19.6520    0.0000 C   0  0
   19.9741  -22.1437    0.0000 C   0  0
   19.2580  -22.5555    0.0000 C   0  0
   19.2575  -23.3796    0.0000 C   0  0
   19.9723  -23.7930    0.0000 C   0  0
   20.6891  -23.3763    0.0000 C   0  0
   20.6861  -22.5536    0.0000 C   0  0
   19.2592  -25.0312    0.0000 N   0  0
   18.5435  -24.6171    0.0000 C   0  0
   17.8322  -25.0310    0.0000 C   0  0
   17.8326  -25.8579    0.0000 O   0  0
   18.5506  -26.2693    0.0000 C   0  0
   19.2682  -25.8539    0.0000 C   0  0
   24.2567  -22.1294    0.0000 N   0  0
  3  2  2  0
 14 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 10 11  1  0
  5  4  2  0
 20 21  2  0
 11 12  2  0
 21 22  1  0
 12  7  1  0
 22 23  2  0
  6  5  2  0
 23 24  1  0
 11 13  1  0
 24 25  2  0
 25 20  1  0
  9 20  1  0
 23  5  1  0
  7  8  2  0
  5 26  1  0
 26 27  1  0
 13 14  1  0
 14 15  1  0
  8  9  1  0
  2  1  2  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 17  2  1  0
  9 10  2  0
  2 32  1  0
M  END

><pIC50 value against TTDC00102>
6.31875876262441

><pIC50 value against TTDR00928>
6.05551732784983

$$$$

  SciTegic01161211223D

 28 29  0  0  0  0            999 V2000
    1.2267  -28.7882    0.0000 C   0  0
    1.2255  -29.6158    0.0000 C   0  0
    1.9384  -30.0287    0.0000 C   0  0
    2.6578  -29.6153    0.0000 C   0  0
    2.6547  -28.7842    0.0000 C   0  0
    1.9365  -28.3753    0.0000 C   0  0
    0.5119  -28.3762    0.0000 S   0  0
   -0.2063  -27.9632    0.0000 C   0  0
    0.9236  -27.6613    0.0000 O   0  0
    0.1034  -29.0930    0.0000 O   0  0
    3.3726  -30.0271    0.0000 C   0  0
    4.0868  -29.6139    0.0000 N   0  0
    4.8017  -30.0258    0.0000 C   0  0
    5.5157  -29.6126    0.0000 C   0  0
    4.8023  -30.8508    0.0000 O   0  0
    6.2261  -30.0271    0.0000 N   0  0
    6.9398  -29.6147    0.0000 C   0  0
    6.9394  -28.7887    0.0000 C   0  0
    6.2196  -28.3771    0.0000 C   0  0
    5.5089  -28.7919    0.0000 C   0  0
    6.2158  -27.5521    0.0000 N   0  0
    7.6530  -28.3747    0.0000 C   0  0
    8.3683  -28.7855    0.0000 C   0  0
    9.0819  -28.3715    0.0000 C   0  0
    9.7934  -27.9582    0.0000 N   0  0
    7.6543  -30.0269    0.0000 O   0  0
    8.3687  -29.6141    0.0000 C   0  0
    9.0833  -30.0262    0.0000 C   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  3  0
  6  1  1  0
 17 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00102>
6.38721614328026

><pIC50 value against TTDR00928>
6.09312646527793

$$$$

  SciTegic01161211233D

 28 29  0  0  0  0            999 V2000
   -4.3558  -15.4504    0.0000 C   0  0
   -4.3570  -16.2780    0.0000 C   0  0
   -3.6441  -16.6908    0.0000 C   0  0
   -2.9247  -16.2775    0.0000 C   0  0
   -2.9279  -15.4464    0.0000 C   0  0
   -3.6461  -15.0375    0.0000 C   0  0
   -5.0706  -15.0384    0.0000 S   0  0
   -5.7887  -14.6254    0.0000 C   0  0
   -4.6589  -14.3235    0.0000 O   0  0
   -5.4791  -15.7552    0.0000 O   0  0
   -2.2099  -16.6893    0.0000 C   0  0
   -1.4958  -16.2761    0.0000 N   0  0
   -0.7809  -16.6880    0.0000 C   0  0
   -0.0669  -16.2748    0.0000 C   0  0
   -0.7802  -17.5130    0.0000 O   0  0
    0.6435  -16.6893    0.0000 N   0  0
    1.3572  -16.2769    0.0000 C   0  0
    1.3568  -15.4509    0.0000 C   0  0
    0.6370  -15.0393    0.0000 C   0  0
   -0.0737  -15.4541    0.0000 C   0  0
    0.6333  -14.2143    0.0000 N   0  0
    2.0704  -15.0369    0.0000 C   0  0
    2.7775  -14.6162    0.0000 N   0  0
    2.0717  -16.6891    0.0000 N   0  0
    2.7861  -16.2763    0.0000 C   0  0
    3.5007  -16.6884    0.0000 C   0  0
    4.2150  -16.2756    0.0000 O   0  0
    4.9296  -16.6879    0.0000 C   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
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 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
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 19 21  1  0
  2  3  1  0
 18 22  1  0
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 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00102>
6.921

><pIC50 value against TTDR00928>
5.22914798835786

$$$$

  SciTegic02271217242D

 31 34  0  0  0  0            999 V2000
    4.4189  -21.5264    0.0000 C   0  0
    4.4178  -22.3545    0.0000 C   0  0
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    5.1314  -21.1133    0.0000 C   0  0
    6.5660  -22.7658    0.0000 O   0  0
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 26  9  2  0
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 28 29  2  0
  1  2  2  0
 29 30  1  0
 13 14  2  0
 30 31  2  0
 31 26  1  0
M  END

><pIC50 value against TTDC00102>
6.18708664335714

><pIC50 value against TTDR00928>
6.00436480540245

$$$$

  SciTegic01161211223D

 26 27  0  0  0  0            999 V2000
    9.8343   -7.5900    0.0000 C   0  0
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   10.5440   -7.1772    0.0000 C   0  0
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    8.7110   -7.8949    0.0000 O   0  0
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   14.1232   -8.4145    0.0000 C   0  0
   13.4099   -9.6527    0.0000 O   0  0
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   15.5473   -8.4165    0.0000 C   0  0
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   16.2605   -7.1766    0.0000 C   0  0
   16.2618   -8.8287    0.0000 O   0  0
   16.9762   -8.4159    0.0000 C   0  0
   17.6909   -8.8281    0.0000 C   0  0
   16.9759   -7.5874    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
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  2  3  1  0
 18 22  1  0
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 17 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 22 26  2  0
M  END

><pIC50 value against TTDC00102>
5.92811799269387

><pIC50 value against TTDR00928>
5.33441900898205

$$$$

  SciTegic12011114592D

 30 33  0  0  0  0            999 V2000
   -2.0336  -19.3319    0.0000 C   0  0
   -1.3172  -18.9185    0.0000 C   0  0
   -1.3200  -18.0880    0.0000 C   0  0
   -2.0354  -17.6789    0.0000 N   0  0
   -2.7484  -18.9190    0.0000 C   0  0
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   -3.4588  -17.6805    0.0000 C   0  0
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    1.3738  -16.0215    0.0000 C   0  0
    0.8890  -15.3538    0.0000 C   0  0
    0.1044  -15.6087    0.0000 S   0  0
    2.1988  -16.0217    0.0000 Br  0  0
    1.1427  -17.4737    0.0000 C   0  0
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    1.1409  -18.8067    0.0000 C   0  0
    1.9258  -18.5525    0.0000 N   0  0
    1.9266  -17.7276    0.0000 N   0  0
   -0.6071  -17.6728    0.0000 O   0  0
   -4.8861  -19.3348    0.0000 C   0  0
   -5.6015  -18.9240    0.0000 F   0  0
   -4.8841  -20.1598    0.0000 F   0  0
   -5.6042  -19.7417    0.0000 F   0  0
  6  7  2  0
 14 15  1  0
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  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
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 25 21  1  0
 11 12  1  0
  3 26  2  0
  5  6  1  0
  9 27  1  0
 12 13  2  0
 27 28  1  0
  2  3  1  0
 27 29  1  0
 12 14  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00102>
8.69897000433602

><pIC50 value against TTDR00928>
8.04575749056067

$$$$

  SciTegic02211115552D

 24 27  0  0  0  0            999 V2000
   -1.6589   -4.0400    0.0000 C   0  0
   -2.3688   -4.4651    0.0000 N   0  0
   -3.0912   -4.0634    0.0000 C   0  0
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   -3.1043   -3.2369    0.0000 O   0  0
   -3.7872   -5.3144    0.0000 C   0  0
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   -0.3890   -3.6254    0.0000 S   0  0
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   -0.6203   -5.0759    0.0000 C   0  0
   -1.1058   -5.7447    0.0000 N   0  0
   -0.6197   -6.4133    0.0000 N   0  0
    0.1664   -6.1575    0.0000 C   0  0
    0.1659   -5.3310    0.0000 N   0  0
 11 12  1  0
  6 11  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
 10  7  2  0
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 19  1  1  0
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 10 11  1  0
  4  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 16 20  1  0
M  END

><pIC50 value against TTDC00102>
6.27572413039921

><pIC50 value against TTDR00928>
6.03621217265444

$$$$

  SciTegic04151115542D

 30 34  0  0  0  0            999 V2000
   -4.6136    0.3000    0.0000 C   0  0
   -4.6148   -0.5273    0.0000 C   0  0
   -3.9000   -0.9401    0.0000 C   0  0
   -3.9018    0.7128    0.0000 C   0  0
   -3.1865    0.3037    0.0000 C   0  0
   -3.1857   -0.5232    0.0000 C   0  0
   -2.4704   -0.9340    0.0000 C   0  0
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   -1.7603    0.3106    0.0000 C   0  0
   -2.4761    0.7178    0.0000 C   0  0
   -1.0352   -0.9261    0.0000 N   0  0
   -0.9458   -1.7463    0.0000 C   0  0
   -0.1382   -1.9146    0.0000 N   0  0
    0.2715   -1.1985    0.0000 N   0  0
   -0.2830   -0.5878    0.0000 C   0  0
   -1.5567   -2.3007    0.0000 O   0  0
   -0.1146    0.2199    0.0000 C   0  0
    0.6706    0.4734    0.0000 C   0  0
    0.8390    1.2801    0.0000 C   0  0
    0.2235    1.8306    0.0000 N   0  0
   -0.5634    1.5687    0.0000 C   0  0
   -0.7282    0.7626    0.0000 C   0  0
    1.6227    1.5377    0.0000 N   0  0
    2.2377    0.9878    0.0000 C   0  0
    2.0674    0.1839    0.0000 C   0  0
    2.6783   -0.3651    0.0000 C   0  0
    3.4636   -0.1113    0.0000 O   0  0
    3.6345    0.6967    0.0000 C   0  0
    3.0200    1.2510    0.0000 C   0  0
   -5.3282    0.7124    0.0000 F   0  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
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 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
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  2  3  1  0
  5  6  1  0
  3  6  2  0
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 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
  1 30  1  0
M  END

><pIC50 value against TTDC00102>
6.13076828026902

><pIC50 value against TTDR00928>
7.15490195998574

$$$$

  Mrv0541 04051115152D          

 17 20  0  0  0  0            999 V2000
    2.2307    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8017   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0536   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286   -0.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892   -0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0892    0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906   -1.7510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161    1.5812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0411    1.5812    0.0000 N   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
 14  3  1  0  0  0  0
  4  5  1  0  0  0  0
 13  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END

><pIC50 value against TTDC00102>
7.39794000867204

><pIC50 value against TTDR00928>
7.04575749056067

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   11.5081  -21.1444    0.0000 C   0  0
   12.2245  -20.7310    0.0000 C   0  0
   12.2216  -19.9005    0.0000 C   0  0
   11.5063  -19.4914    0.0000 N   0  0
   10.7932  -20.7315    0.0000 C   0  0
   10.7956  -19.9059    0.0000 C   0  0
   10.0829  -19.4930    0.0000 C   0  0
    9.3674  -19.9044    0.0000 C   0  0
    9.3691  -20.7331    0.0000 C   0  0
   10.0824  -21.1424    0.0000 C   0  0
   11.5027  -18.6664    0.0000 C   0  0
   12.2154  -18.2508    0.0000 C   0  0
   12.2119  -17.4258    0.0000 O   0  0
   12.9316  -18.6603    0.0000 N   0  0
   13.6446  -18.2444    0.0000 C   0  0
   14.4303  -18.5013    0.0000 C   0  0
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   14.4307  -17.1663    0.0000 C   0  0
   13.6460  -17.4212    0.0000 S   0  0
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   14.6862  -20.6219    0.0000 C   0  0
   15.4712  -20.3677    0.0000 C   0  0
   15.4719  -19.5428    0.0000 N   0  0
   15.7372  -17.8332    0.0000 C   0  0
   16.5622  -17.8335    0.0000 N   0  0
    8.6556  -21.1473    0.0000 C   0  0
    7.9402  -20.7365    0.0000 F   0  0
    8.6576  -21.9723    0.0000 F   0  0
    7.9375  -21.5542    0.0000 F   0  0
 14 15  1  0
 15 16  2  0
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  3  4  1  0
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 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
  3 20  2  0
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 16 21  1  0
 21 22  1  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 11 12  1  0
  5  6  1  0
 26 27  3  0
 17 26  1  0
 12 13  2  0
  9 28  1  0
  2  3  1  0
 28 29  1  0
 12 14  1  0
 28 30  1  0
  6  7  2  0
 28 31  1  0
M  END

><pIC50 value against TTDC00102>
8.39794000867204

><pIC50 value against TTDR00928>
8.09691001300806

$$$$

  SciTegic01161211223D

 28 30  0  0  0  0            999 V2000
    5.5994  -29.1281    0.0000 C   0  0
    5.5982  -29.9557    0.0000 C   0  0
    6.3112  -30.3687    0.0000 C   0  0
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    5.2963  -28.0012    0.0000 O   0  0
    4.4761  -29.4329    0.0000 O   0  0
    7.7454  -30.3671    0.0000 C   0  0
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    9.1744  -30.3657    0.0000 C   0  0
    9.8885  -29.9526    0.0000 C   0  0
    9.1751  -31.1908    0.0000 O   0  0
   10.5989  -30.3672    0.0000 N   0  0
   11.3126  -29.9546    0.0000 C   0  0
   11.3123  -29.1287    0.0000 C   0  0
   10.5924  -28.7170    0.0000 C   0  0
    9.8817  -29.1318    0.0000 C   0  0
   10.5887  -27.8920    0.0000 N   0  0
   12.0259  -28.7146    0.0000 C   0  0
   12.7330  -28.2939    0.0000 N   0  0
   12.0272  -30.3668    0.0000 N   0  0
   12.7415  -29.9540    0.0000 C   0  0
   13.5367  -30.1709    0.0000 C   0  0
   13.7498  -29.3738    0.0000 C   0  0
   12.9529  -29.1606    0.0000 C   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 26 27  1  0
 27 28  1  0
 28 25  1  0
M  END

><pIC50 value against TTDC00102>
7.071

><pIC50 value against TTDR00928>
6.20760831050175

$$$$

          05080814032D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -4.4098   -9.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4109  -10.4273    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6961  -10.8402    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9797  -10.4269    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9825   -9.5963    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6979   -9.1872    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2696   -9.1811    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5536   -9.5909    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5485  -10.4177    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8366  -10.8274    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1213  -10.4157    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.1224   -9.5898    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8389   -9.1755    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5932  -10.8282    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5932  -11.6532    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3077  -10.4158    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0221  -10.8283    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7366  -10.4158    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6963  -11.6652    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2790  -12.9348    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0240  -12.1503    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1041  -12.9346    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3562  -12.1510    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1594  -11.9789    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7111  -12.5896    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4542  -13.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6516  -13.5433    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
 19 23  1  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 22 20  2  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 22 23  1  0     0  0
  8 13  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 10 11  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.22914798835786

><pIC50 value against TTDR00928>
6.14996674231023

$$$$

  SciTegic06011109532D

 26 29  0  0  0  0            999 V2000
   10.6900  -21.8241    0.0000 C   0  0
   11.4033  -21.4096    0.0000 C   0  0
   11.4010  -20.5845    0.0000 O   0  0
   12.1189  -21.8201    0.0000 N   0  0
   12.7854  -21.3332    0.0000 C   0  0
   13.5695  -21.5837    0.0000 C   0  0
   14.0527  -20.9149    0.0000 C   0  0
   13.5658  -20.2487    0.0000 C   0  0
   12.7820  -20.5059    0.0000 S   0  0
   14.8777  -20.9126    0.0000 C   0  0
   10.6923  -22.6491    0.0000 C   0  0
   13.8298  -22.3682    0.0000 C   0  0
   13.3475  -23.0376    0.0000 N   0  0
   13.8351  -23.7032    0.0000 C   0  0
   14.6188  -23.4452    0.0000 N   0  0
   14.6154  -22.6202    0.0000 N   0  0
   10.6970  -24.2936    0.0000 C   0  0
   11.4128  -23.8747    0.0000 C   0  0
   11.4072  -23.0517    0.0000 C   0  0
    9.9808  -23.8822    0.0000 C   0  0
    9.9822  -23.0598    0.0000 C   0  0
    9.2718  -22.6492    0.0000 N   0  0
    8.5595  -23.0598    0.0000 C   0  0
    8.5621  -23.8854    0.0000 C   0  0
    9.2732  -24.2923    0.0000 N   0  0
   13.5832  -24.4888    0.0000 C   0  0
  2  4  1  0
  6  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  6 12  1  0
 11 21  2  0
  7  8  2  0
 20 17  2  0
  8  9  1  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
 19 11  1  0
  4  5  1  0
  7 10  1  0
 20 21  1  0
  5  6  2  0
 21 22  1  0
  1 11  1  0
 22 23  2  0
 12 13  2  0
 23 24  1  0
  2  3  2  0
 24 25  2  0
 25 20  1  0
  1  2  1  0
 14 26  1  0
M  END

><pIC50 value against TTDC00102>
6.52578373592374

><pIC50 value against TTDR00928>
6.22621355501881

$$$$

  SciTegic04151115542D

 36 41  0  0  0  0            999 V2000
   17.7971   -5.9661    0.0000 C   0  0
   17.7959   -6.7934    0.0000 C   0  0
   18.5107   -7.2063    0.0000 C   0  0
   18.5089   -5.5534    0.0000 C   0  0
   19.2242   -5.9625    0.0000 C   0  0
   19.2250   -6.7892    0.0000 C   0  0
   19.9402   -7.2002    0.0000 C   0  0
   20.6552   -6.7854    0.0000 C   0  0
   20.6504   -5.9556    0.0000 C   0  0
   19.9345   -5.5483    0.0000 C   0  0
   21.3754   -7.1923    0.0000 N   0  0
   21.4648   -8.0123    0.0000 C   0  0
   22.2725   -8.1807    0.0000 N   0  0
   22.6821   -7.4647    0.0000 N   0  0
   22.1277   -6.8539    0.0000 C   0  0
   20.8540   -8.5667    0.0000 O   0  0
   22.2961   -6.0463    0.0000 C   0  0
   23.0812   -5.7928    0.0000 C   0  0
   23.2497   -4.9861    0.0000 C   0  0
   22.6341   -4.4356    0.0000 N   0  0
   21.8473   -4.6974    0.0000 C   0  0
   21.6825   -5.5036    0.0000 C   0  0
   24.0333   -4.7284    0.0000 N   0  0
   24.6483   -5.2783    0.0000 C   0  0
   24.4780   -6.0823    0.0000 C   0  0
   25.0889   -6.6312    0.0000 C   0  0
   25.8742   -6.3775    0.0000 C   0  0
   26.0450   -5.5694    0.0000 C   0  0
   25.4306   -5.0151    0.0000 C   0  0
   22.6108   -8.9331    0.0000 C   0  0
   22.1286   -9.6023    0.0000 C   0  0
   21.3101   -9.5207    0.0000 C   0  0
   20.8284  -10.1859    0.0000 C   0  0
   21.1630  -10.9403    0.0000 N   0  0
   21.9846  -11.0254    0.0000 C   0  0
   22.4713  -10.3561    0.0000 C   0  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 13 30  1  0
 14 15  2  0
 30 31  1  0
 31 32  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 31 36  1  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
M  END

><pIC50 value against TTDC00102>
6.15490195998574

><pIC50 value against TTDR00928>
7.53760200210104

$$$$

  SciTegic11081110012D

 26 28  0  0  0  0            999 V2000
   10.7111   -7.1958    0.0000 C   0  0
   10.7099   -8.0232    0.0000 C   0  0
   11.4247   -8.4360    0.0000 C   0  0
   12.1412   -8.0227    0.0000 C   0  0
   12.1383   -7.1922    0.0000 C   0  0
   11.4229   -6.7830    0.0000 C   0  0
   11.4205   -5.9580    0.0000 N   0  0
   12.1356   -5.5441    0.0000 C   0  0
   12.1351   -4.7227    0.0000 C   0  0
   11.4212   -4.3085    0.0000 N   0  0
   10.7062   -4.7219    0.0000 C   0  0
   10.7050   -5.5495    0.0000 C   0  0
   12.8512   -6.7770    0.0000 N   0  0
   13.5672   -7.1868    0.0000 C   0  0
   14.2802   -6.7716    0.0000 C   0  0
   13.5704   -8.0118    0.0000 O   0  0
   15.0367   -7.1091    0.0000 O   0  0
   15.5865   -6.4940    0.0000 C   0  0
   15.1712   -5.7810    0.0000 C   0  0
   14.3650   -5.9557    0.0000 C   0  0
   16.4073   -6.5771    0.0000 Br  0  0
    9.9965   -6.7835    0.0000 Cl  0  0
   11.4219   -3.4835    0.0000 C   0  0
   12.1367   -3.0715    0.0000 C   0  0
   12.1374   -2.2465    0.0000 C   0  0
   12.8508   -3.4846    0.0000 C   0  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
  1 22  1  0
  8  9  1  0
 10 23  1  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
 11 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDC00102>
6.39794000867204

><pIC50 value against TTDR00928>
6.26760624017703

$$$$

          11280715522D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    0.1910    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1896   -0.8275    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9027   -1.2405    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6219   -0.8271    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6188    0.0041    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9007    0.4128    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5254   -1.2390    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3312    0.4201    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0387    0.8387    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3368   -1.2389    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0508   -0.8258    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7657   -1.2376    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8967    1.2378    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2393   -0.8255    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2380   -0.0005    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9544   -1.2369    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6683   -0.8235    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6650   -0.0001    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3780    0.4134    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0940    0.0019    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0925   -0.8274    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3790   -1.2372    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3764   -2.0622    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0897   -2.4767    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3763    1.2384    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6611    1.6494    0.0000 C   0  0  0  0  0  0           0  0  0
  6 13  1  0     0  0
  1  2  2  0     0  0
  7 14  1  0     0  0
  2  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  8  9  3  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  4 10  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 19 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDC00102>
8.69897000433602

><pIC50 value against TTDR00928>
7.2839966563652

$$$$

  SciTegic01161211223D

 30 32  0  0  0  0            999 V2000
   -3.9064  -20.3674    0.0000 C   0  0
   -3.9077  -21.1950    0.0000 C   0  0
   -3.1947  -21.6080    0.0000 C   0  0
   -2.4755  -21.1945    0.0000 C   0  0
   -2.4786  -20.3635    0.0000 C   0  0
   -3.1967  -19.9547    0.0000 C   0  0
   -4.6212  -19.9556    0.0000 S   0  0
   -5.3394  -19.5426    0.0000 C   0  0
   -4.2096  -19.2406    0.0000 O   0  0
   -5.0298  -20.6722    0.0000 O   0  0
   -1.7606  -21.6063    0.0000 C   0  0
   -1.0466  -21.1932    0.0000 N   0  0
   -0.3317  -21.6050    0.0000 C   0  0
    0.3823  -21.1919    0.0000 C   0  0
   -0.3310  -22.4300    0.0000 O   0  0
    1.0927  -21.6064    0.0000 N   0  0
    1.8062  -21.1939    0.0000 C   0  0
    1.8059  -20.3681    0.0000 C   0  0
    1.0861  -19.9564    0.0000 C   0  0
    0.3754  -20.3712    0.0000 C   0  0
    1.0825  -19.1314    0.0000 N   0  0
    2.5194  -19.9540    0.0000 C   0  0
    3.2265  -19.5333    0.0000 N   0  0
    2.5193  -21.6050    0.0000 C   0  0
    2.5183  -22.4311    0.0000 C   0  0
    3.2321  -22.8432    0.0000 C   0  0
    3.9473  -22.4304    0.0000 C   0  0
    3.9443  -21.6011    0.0000 C   0  0
    3.2300  -21.1927    0.0000 C   0  0
    4.6571  -21.1858    0.0000 O   0  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  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
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 17 24  1  0
  1  7  1  0
 28 30  1  0
M  END

><pIC50 value against TTDC00102>
6.699

><pIC50 value against TTDR00928>
5.0268721464003

$$$$

  SciTegic01311317052D

 27 30  0  0  0  0            999 V2000
   12.0111  -10.9125    0.0000 C   0  0
   12.0099  -11.7398    0.0000 C   0  0
   12.7247  -12.1527    0.0000 C   0  0
   13.4412  -11.7394    0.0000 N   0  0
   13.4383  -10.9088    0.0000 C   0  0
   12.7229  -10.4997    0.0000 N   0  0
   14.1512  -10.4936    0.0000 N   0  0
   12.7245  -12.9777    0.0000 C   0  0
   13.1354  -14.2463    0.0000 N   0  0
   13.3904  -13.4618    0.0000 C   0  0
   12.3104  -14.2461    0.0000 C   0  0
   12.0597  -13.4609    0.0000 C   0  0
   11.2560  -13.2868    0.0000 C   0  0
   10.7022  -13.8969    0.0000 C   0  0
   10.9576  -14.6839    0.0000 C   0  0
   11.7607  -14.8543    0.0000 C   0  0
   11.2951  -12.1518    0.0000 Cl  0  0
   14.8672  -10.9034    0.0000 C   0  0
   14.9603  -11.7225    0.0000 C   0  0
   15.7679  -11.8910    0.0000 C   0  0
   16.1777  -11.1749    0.0000 N   0  0
   15.6233  -10.5640    0.0000 C   0  0
   16.9979  -11.0855    0.0000 C   0  0
   17.4853  -11.7511    0.0000 N   0  0
   17.3305  -10.3306    0.0000 O   0  0
   17.1527  -12.5061    0.0000 C   0  0
   17.6402  -13.1716    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  3  8  1  0
  2 17  1  0
  8 12  1  0
 18  7  1  0
 18 19  1  0
  4  5  1  0
 11  9  1  0
  9 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 10  8  2  0
 21 23  1  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 23 25  2  0
 11 12  2  0
 24 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00102>
6.44369749923271

><pIC50 value against TTDR00928>
6.23507701535011

$$$$

          11280715502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.5514  -21.7666    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5526  -22.5940    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1622  -23.0069    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8787  -22.5935    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8758  -21.7630    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1604  -21.3539    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1551  -20.5317    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8700  -20.1177    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8679  -19.2935    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.5583  -20.1242    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.2968  -19.2899    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2951  -20.1136    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0098  -20.5242    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7242  -20.1099    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7195  -19.2806    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0042  -18.8737    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2674  -23.0059    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9815  -22.5929    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6963  -23.0048    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9809  -21.7679    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6945  -23.8301    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4052  -24.2419    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1217  -23.8324    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1231  -23.0064    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4078  -22.5900    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8350  -24.2470    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  3  4  2  0     0  0
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  4  5  1  0     0  0
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 19 14  1  0     0  0
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  2 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
  9 13  1  0     0  0
 22 28  2  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 26 29  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.58335949266172

><pIC50 value against TTDR00928>
7.48148606012211

$$$$

  SciTegic04301217312D

 25 28  0  0  0  0            999 V2000
    0.6861   -4.7500    0.0000 C   0  0
    0.6849   -5.5773    0.0000 C   0  0
    1.3997   -5.9902    0.0000 C   0  0
    2.1162   -5.5769    0.0000 C   0  0
    2.1133   -4.7463    0.0000 C   0  0
    1.3979   -4.3372    0.0000 C   0  0
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   -1.4945   -5.9128    0.0000 N   0  0
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   -2.0399   -3.8788    0.0000 C   0  0
   -2.8611   -3.8761    0.0000 N   0  0
   -3.2730   -4.5904    0.0000 C   0  0
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   -1.4966   -6.7357    0.0000 C   0  0
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   -1.9136   -8.0038    0.0000 C   0  0
   -1.0885   -8.0067    0.0000 C   0  0
   -0.8309   -7.2230    0.0000 C   0  0
   -4.0980   -4.5911    0.0000 N   0  0
   -4.5099   -5.3060    0.0000 C   0  0
   -5.3349   -5.3067    0.0000 C   0  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
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  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
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 18 19  1  0
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  4  5  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 11 18  1  0
 10 13  1  0
 16 23  1  0
 12 11  1  0
 23 24  1  0
 11  9  1  0
 24 25  1  0
M  END

><pIC50 value against TTDC00102>
5.74472749489669

><pIC50 value against TTDR00928>
6.58502665202918

$$$$

  SciTegic01161211263D

 27 29  0  0  0  0            999 V2000
    9.6830  -25.7262    0.0000 C   0  0
    9.6818  -26.5538    0.0000 C   0  0
   10.3947  -26.9667    0.0000 C   0  0
   11.1141  -26.5533    0.0000 C   0  0
   11.1109  -25.7222    0.0000 C   0  0
   10.3927  -25.3134    0.0000 C   0  0
    8.9682  -25.3143    0.0000 S   0  0
    8.2500  -24.9012    0.0000 C   0  0
    9.3798  -24.5993    0.0000 O   0  0
    8.5596  -26.0311    0.0000 O   0  0
   11.8288  -26.9652    0.0000 C   0  0
   12.5430  -26.5520    0.0000 N   0  0
   13.2579  -26.9639    0.0000 C   0  0
   13.9719  -26.5507    0.0000 C   0  0
   13.2585  -27.7889    0.0000 O   0  0
   14.6822  -26.9652    0.0000 N   0  0
   15.3959  -26.5527    0.0000 C   0  0
   15.3956  -25.7268    0.0000 C   0  0
   14.6758  -25.3152    0.0000 C   0  0
   13.9650  -25.7300    0.0000 C   0  0
   14.6720  -24.4902    0.0000 N   0  0
   16.1092  -25.3128    0.0000 C   0  0
   16.8162  -24.8921    0.0000 N   0  0
   16.1105  -26.9648    0.0000 N   0  0
   16.8248  -26.5521    0.0000 C   0  0
   17.6504  -26.5566    0.0000 C   0  0
   17.2371  -25.8414    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 12 13  1  0
 26 27  1  0
 26 25  1  0
 27 25  1  0
M  END

><pIC50 value against TTDC00102>
7.495

><pIC50 value against TTDR00928>
5.92081875395237

$$$$

  SciTegic06011109532D

 26 29  0  0  0  0            999 V2000
   -2.8529   -3.9769    0.0000 C   0  0
   -2.1396   -3.5624    0.0000 C   0  0
   -2.1419   -2.7374    0.0000 O   0  0
   -1.4240   -3.9730    0.0000 N   0  0
   -0.7575   -3.4861    0.0000 C   0  0
    0.0266   -3.7366    0.0000 C   0  0
    0.5098   -3.0678    0.0000 C   0  0
    0.0229   -2.4017    0.0000 C   0  0
   -0.7609   -2.6589    0.0000 S   0  0
   -2.8506   -4.8020    0.0000 N   0  0
    0.2869   -4.5212    0.0000 C   0  0
   -0.1954   -5.1905    0.0000 N   0  0
    0.2922   -5.8561    0.0000 C   0  0
    1.0759   -5.5982    0.0000 N   0  0
    1.0725   -4.7732    0.0000 N   0  0
   -2.8468   -6.4509    0.0000 C   0  0
   -2.1317   -6.0377    0.0000 C   0  0
   -2.1303   -5.2100    0.0000 C   0  0
   -3.5607   -6.0366    0.0000 C   0  0
   -3.5611   -5.2155    0.0000 C   0  0
   -4.2685   -4.8076    0.0000 C   0  0
   -4.9799   -5.2164    0.0000 C   0  0
   -4.9794   -6.0374    0.0000 C   0  0
   -4.2675   -6.4498    0.0000 C   0  0
   -1.4172   -4.7951    0.0000 O   0  0
    1.3348   -3.0656    0.0000 Cl  0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6 11  1  0
 10 20  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 18  1  0
 19 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  2  0
  9  5  1  0
  4  5  1  0
  1 10  1  0
 11 12  2  0
  5  6  2  0
  2  3  2  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  1  2  1  0
 18 25  2  0
  2  4  1  0
  7 26  1  0
M  END

><pIC50 value against TTDC00102>
8.39794000867204

><pIC50 value against TTDR00928>
8.30102999566398

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
   18.4989   -9.0049    0.0000 C   0  0
   19.2941   -9.2286    0.0000 C   0  0
   19.7530   -8.5463    0.0000 S   0  0
   19.2431   -7.8939    0.0000 C   0  0
   18.4693   -8.1804    0.0000 C   0  0
   17.7890   -9.4317    0.0000 N   0  0
   19.5802  -10.0060    0.0000 C   0  0
   19.0535  -10.6414    0.0000 O   0  0
   20.3943  -10.1467    0.0000 O   0  0
   19.3366  -11.4172    0.0000 C   0  0
   17.0664   -9.0278    0.0000 C   0  0
   16.3570   -9.4543    0.0000 C   0  0
   17.0534   -8.2017    0.0000 O   0  0
   15.6340   -9.0507    0.0000 C   0  0
   15.6255   -8.2270    0.0000 C   0  0
   14.9034   -7.8277    0.0000 C   0  0
   14.1971   -8.2506    0.0000 C   0  0
   14.9359   -9.4808    0.0000 C   0  0
   14.2176   -9.0789    0.0000 C   0  0
   13.5140   -9.5027    0.0000 C   0  0
   13.5275  -10.3240    0.0000 C   0  0
   14.2505  -10.7198    0.0000 C   0  0
   14.9512  -10.2979    0.0000 C   0  0
  1  2  2  0
 11 12  1  0
  1  6  1  0
 11 13  2  0
 12 14  1  0
  2  3  1  0
 14 15  2  0
  3  4  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 19  1  0
 18 14  1  0
  7  9  2  0
  2  7  1  0
 18 19  1  0
  4  5  2  0
 19 20  2  0
  8 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  2  0
  6 11  1  0
 22 23  1  0
 23 18  2  0
M  END

><pIC50 value against TTDC00102>
6.39794000867204

><pIC50 value against TTDR00928>
5.82390874094432

$$$$

  SciTegic02211115552D

 22 23  0  0  0  0            999 V2000
    7.9605   -2.8744    0.0000 C   0  0
    8.7549   -3.0988    0.0000 C   0  0
    9.2148   -2.4142    0.0000 S   0  0
    8.7032   -1.7637    0.0000 C   0  0
    7.9308   -2.0512    0.0000 C   0  0
    7.2522   -3.2985    0.0000 N   0  0
    9.1749   -3.8118    0.0000 C   0  0
    8.7666   -4.5287    0.0000 N   0  0
    9.9998   -3.8069    0.0000 O   0  0
    6.5313   -2.8974    0.0000 C   0  0
    5.8235   -3.3212    0.0000 C   0  0
    6.5181   -2.0725    0.0000 O   0  0
    5.1021   -2.9204    0.0000 C   0  0
    5.0935   -2.0979    0.0000 C   0  0
    4.3730   -1.6972    0.0000 C   0  0
    3.6642   -2.1215    0.0000 C   0  0
    3.6805   -2.9509    0.0000 C   0  0
    4.4015   -3.3479    0.0000 C   0  0
    9.1834   -5.2407    0.0000 C   0  0
    8.7751   -5.9577    0.0000 C   0  0
    9.1919   -6.6697    0.0000 O   0  0
    8.7837   -7.3866    0.0000 C   0  0
 10 11  1  0
  1  2  2  0
 10 12  2  0
  1  6  1  0
 11 13  1  0
 13 14  2  0
  2  3  1  0
 14 15  1  0
  3  4  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  7  9  2  0
 17 18  2  0
 18 13  1  0
  2  7  1  0
  8 19  1  0
  4  5  2  0
 19 20  1  0
  6 10  1  0
 20 21  1  0
  5  1  1  0
 21 22  1  0
M  END

><pIC50 value against TTDC00102>
5.63827216398241

><pIC50 value against TTDR00928>
5.42021640338319

$$$$

  SciTegic04151115542D

 28 32  0  0  0  0            999 V2000
   20.6152  -20.8291    0.0000 C   0  0
   20.6141  -21.6565    0.0000 C   0  0
   21.3289  -22.0694    0.0000 C   0  0
   21.3271  -20.4164    0.0000 C   0  0
   22.0425  -20.8255    0.0000 C   0  0
   22.0432  -21.6523    0.0000 C   0  0
   22.7585  -22.0633    0.0000 C   0  0
   23.4736  -21.6485    0.0000 C   0  0
   23.4688  -20.8186    0.0000 C   0  0
   22.7529  -20.4113    0.0000 C   0  0
   24.1938  -22.0554    0.0000 N   0  0
   24.2833  -22.8755    0.0000 C   0  0
   25.0909  -23.0439    0.0000 N   0  0
   25.5007  -22.3278    0.0000 N   0  0
   24.9462  -21.7170    0.0000 C   0  0
   23.6724  -23.4299    0.0000 O   0  0
   25.1145  -20.9093    0.0000 C   0  0
   25.8997  -20.6558    0.0000 C   0  0
   26.0683  -19.8490    0.0000 C   0  0
   25.4526  -19.2985    0.0000 N   0  0
   24.6658  -19.5603    0.0000 C   0  0
   24.5010  -20.3666    0.0000 C   0  0
   26.8520  -19.5913    0.0000 N   0  0
   27.4670  -20.1412    0.0000 C   0  0
   27.2983  -20.9488    0.0000 O   0  0
   28.2507  -19.8836    0.0000 C   0  0
   29.0576  -20.0519    0.0000 C   0  0
   28.7999  -19.2681    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  5  6  1  0
 24 26  1  0
 27 26  1  0
 28 27  1  0
 26 28  1  0
  3  6  2  0
  6  7  1  0
M  END

><pIC50 value against TTDC00102>
5.33724216831843

><pIC50 value against TTDR00928>
6.92081875395237

$$$$

  SciTegic04301217482D

 32 36  0  0  0  0            999 V2000
   11.9134    0.5236    0.0000 N   0  0
   12.7363    1.9467    0.0000 C   0  0
   11.9098    1.9438    0.0000 N   0  0
   11.5027    1.2319    0.0000 C   0  0
   10.6777    1.2295    0.0000 N   0  0
   10.2673    0.5137    0.0000 C   0  0  1  0  0  0
   13.1475    1.2337    0.0000 C   0  0
   12.7405    0.5232    0.0000 C   0  0
   13.2902   -0.0837    0.0000 N   0  0
   14.0373    0.2519    0.0000 C   0  0
   13.9490    1.0660    0.0000 N   0  0
   14.7532   -0.1582    0.0000 N   0  0
   15.4664    0.2566    0.0000 C   0  0
   16.1790   -0.1579    0.0000 C   0  0
   16.8918    0.2563    0.0000 C   0  0
   16.8895    1.0822    0.0000 C   0  0
   16.1686    1.4922    0.0000 C   0  0
   15.4588    1.0757    0.0000 C   0  0
   14.7410    1.4824    0.0000 F   0  0
   17.6021    1.4980    0.0000 F   0  0
    9.4445    0.5129    0.0000 C   0  0
    9.0342   -0.1987    0.0000 C   0  0
    9.4453   -0.9145    0.0000 C   0  0  1  0  0  0
   10.2714   -0.9140    0.0000 C   0  0
   10.6863   -0.1977    0.0000 C   0  0
   16.1789   -0.9830    0.0000 F   0  0
   13.0497   -0.8731    0.0000 C   0  0  2  0  0  0
   12.2750   -1.1450    0.0000 C   0  0
   12.2901   -1.9699    0.0000 C   0  0
   13.0794   -2.2104    0.0000 O   0  0
   13.5519   -1.5340    0.0000 C   0  0
    9.0323   -1.6286    0.0000 O   0  0
  2  3  1  0
 15 16  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  4  1  1  0
 18 19  1  0
  7  2  2  0
 16 20  1  0
  6 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  4  5  1  0
  6 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 12  1  0
 14 26  1  0
  1  8  2  0
 27  9  1  1
 27 28  1  0
 12 13  1  0
  6  5  1  6
 13 14  2  0
  7  8  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 14 15  1  0
 23 32  1  1
M  END

><pIC50 value against TTDC00102>
6.39794000867204

><pIC50 value against TTDR00928>
7.49485002168009

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
   18.8192   -2.7659    0.0000 C   0  0
   18.1106   -3.1902    0.0000 N   0  0
   17.3896   -2.7891    0.0000 C   0  0
   16.6818   -3.2129    0.0000 C   0  0
   17.3765   -1.9642    0.0000 O   0  0
   16.6949   -4.0378    0.0000 C   0  0
   16.7198   -5.6864    0.0000 C   0  0
   17.4299   -5.2581    0.0000 C   0  0
   17.4136   -4.4354    0.0000 C   0  0
   15.9983   -5.2845    0.0000 C   0  0
   15.9861   -4.4643    0.0000 C   0  0
   15.2708   -4.0664    0.0000 C   0  0
   14.5672   -4.4877    0.0000 C   0  0
   14.5834   -5.3110    0.0000 N   0  0
   15.2992   -5.7052    0.0000 C   0  0
   19.6020   -3.0202    0.0000 C   0  0
   20.0867   -2.3520    0.0000 N   0  0
   19.6009   -1.6844    0.0000 C   0  0
   18.8160   -1.9403    0.0000 S   0  0
   19.8587   -3.8055    0.0000 C   0  0
   19.3069   -4.4188    0.0000 O   0  0
   20.6658   -3.9768    0.0000 O   0  0
   19.5622   -5.2034    0.0000 C   0  0
  4  6  1  0
 11 12  1  0
  6 11  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
 10  7  2  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
  3  4  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  1  1  0
  9  6  1  0
  3  5  2  0
  2  3  1  0
 20 21  1  0
 20 22  2  0
 16 20  1  0
 10 11  1  0
 21 23  1  0
M  END

><pIC50 value against TTDC00102>
5.76955107862173

><pIC50 value against TTDR00928>
5.79588001734407

$$$$

          11280715502D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.8519  -19.9433    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8531  -20.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1382  -21.1837    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4217  -20.7703    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4246  -19.9397    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1400  -19.5306    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1453  -18.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4304  -18.2943    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4325  -17.4700    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1488  -17.0588    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8644  -17.4779    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8588  -18.3008    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7190  -17.0557    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0035  -17.4664    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0052  -18.2902    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2904  -18.7008    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5759  -18.2865    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5806  -17.4571    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2960  -17.0502    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5680  -21.1827    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2821  -20.7697    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9970  -21.1816    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2815  -19.9446    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9952  -22.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7059  -22.4188    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4225  -22.0093    0.0000 N   0  0  3  0  0  0           0  0  0
    9.4239  -21.1832    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7085  -20.7668    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1359  -22.4239    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1334  -23.2490    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8516  -22.0135    0.0000 O   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
 22 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  3  4  1  0     0  0
 29 31  2  0     0  0
M  END

><pIC50 value against TTDC00102>
6.65955588515988

><pIC50 value against TTDR00928>
7.35654732351381

$$$$

  SciTegic11081110012D

 25 27  0  0  0  0            999 V2000
   -2.0681  -27.5125    0.0000 C   0  0
   -2.0693  -28.3398    0.0000 C   0  0
   -1.3544  -28.7527    0.0000 C   0  0
   -0.6380  -28.3394    0.0000 C   0  0
   -0.6409  -27.5088    0.0000 C   0  0
   -1.3562  -27.0997    0.0000 C   0  0
   -1.3587  -26.2747    0.0000 N   0  0
   -0.6436  -25.8608    0.0000 C   0  0
   -0.6441  -25.0394    0.0000 C   0  0
   -1.3579  -24.6251    0.0000 N   0  0
   -2.0730  -25.0385    0.0000 C   0  0
   -2.0742  -25.8662    0.0000 C   0  0
    0.0721  -27.0936    0.0000 N   0  0
    0.7881  -27.5034    0.0000 C   0  0
    1.5010  -27.0883    0.0000 C   0  0
    0.7912  -28.3284    0.0000 O   0  0
    2.2576  -27.4258    0.0000 O   0  0
    2.8073  -26.8106    0.0000 C   0  0
    2.3921  -26.0977    0.0000 C   0  0
    1.5858  -26.2723    0.0000 C   0  0
    3.6281  -26.8938    0.0000 Br  0  0
   -1.3573  -23.8001    0.0000 C   0  0
   -2.7827  -27.1001    0.0000 C   0  0
   -0.6425  -23.3882    0.0000 C   0  0
   -0.6418  -22.5632    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
 10 22  1  0
  8  9  1  0
  1 23  1  0
  9 10  1  0
 22 24  1  0
 10 11  1  0
 24 25  2  0
M  END

><pIC50 value against TTDC00102>
6.74472749489669

><pIC50 value against TTDR00928>
6.69897000433602

$$$$

          11280715502D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.7896  -20.9928    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7908  -21.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0754  -22.2341    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6417  -21.8204    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6388  -20.9891    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0772  -20.5797    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0825  -19.7569    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6330  -19.3424    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6309  -18.5175    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0860  -18.1060    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8021  -18.5254    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7965  -19.3489    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3449  -18.1029    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0610  -18.5139    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0593  -19.3383    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7747  -19.7494    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4897  -19.3346    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4850  -18.5047    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7690  -18.0975    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5062  -22.2332    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2209  -21.8197    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2203  -20.9940    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2063  -19.7448    0.0000 F   0  0  0  0  0  0           0  0  0
    2.9363  -22.2320    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9345  -23.0580    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6458  -23.4701    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3629  -23.0603    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3643  -22.2336    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6484  -21.8168    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 17 23  1  0     0  0
 11 12  2  0     0  0
 21 24  1  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
  9 13  1  0     0  0
  1  2  2  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.81815641205523

><pIC50 value against TTDR00928>
8.22184874961636

$$$$

  SciTegic07061118172D

 28 32  0  0  0  0            999 V2000
    6.8915  -18.4399    0.0000 C   0  0
    6.8915  -19.2686    0.0000 C   0  0
    8.3236  -18.4399    0.0000 C   0  0
    7.6053  -18.0232    0.0000 C   0  0
    8.3236  -19.2686    0.0000 C   0  0
    7.6055  -19.6813    0.0000 C   0  0
    7.6038  -20.5049    0.0000 C   0  0
    8.3185  -20.9222    0.0000 N   0  0
    9.0367  -20.5096    0.0000 C   0  0
    9.0401  -19.6798    0.0000 N   0  0
    9.7491  -20.9239    0.0000 N   0  0
   10.4643  -20.5142    0.0000 C   0  0
   11.1784  -20.9277    0.0000 C   0  0
   11.8913  -20.5213    0.0000 C   0  0
   11.8981  -19.6967    0.0000 C   0  0
   11.1859  -19.2802    0.0000 C   0  0
   10.4667  -19.6882    0.0000 C   0  0
   12.6151  -19.2891    0.0000 N   0  0
   13.3966  -19.5375    0.0000 N   0  0
   13.8789  -18.8692    0.0000 C   0  0
   13.3923  -18.2038    0.0000 N   0  0
   12.6093  -18.4612    0.0000 C   0  0
   14.7032  -18.8666    0.0000 C   0  0
    9.0380  -18.0279    0.0000 C   0  0
    9.8363  -18.2377    0.0000 S   0  0
   10.2824  -17.5447    0.0000 C   0  0
    9.7612  -16.9062    0.0000 C   0  0
    8.9929  -17.2047    0.0000 N   0  0
  1  4  1  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
 12 17  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 10  2  0
 15 18  1  0
 18 19  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  5  6  1  0
 20 23  1  0
  9 11  1  0
  3 24  1  0
 24 25  1  0
 11 12  1  0
 12 13  2  0
  1  2  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
M  END

><pIC50 value against TTDC00102>
8

><pIC50 value against TTDR00928>
7.69897000433602

$$$$

  SciTegic04301217482D

 35 39  0  0  0  0            999 V2000
   10.1624   -6.5348    0.0000 N   0  0
   10.9852   -5.1119    0.0000 C   0  0
   10.1588   -5.1147    0.0000 N   0  0
    9.7517   -5.8265    0.0000 C   0  0
    8.9268   -5.8290    0.0000 N   0  0
    8.5164   -6.5447    0.0000 C   0  0  1  0  0  0
   11.3964   -5.8247    0.0000 C   0  0
   10.9894   -6.5351    0.0000 C   0  0
   11.5391   -7.1420    0.0000 N   0  0
   12.2861   -6.8064    0.0000 C   0  0
   12.1978   -5.9924    0.0000 N   0  0
   13.0019   -7.2166    0.0000 N   0  0
   13.7151   -6.8017    0.0000 C   0  0
   14.4276   -7.2162    0.0000 C   0  0
   15.1403   -6.8021    0.0000 C   0  0
   15.1380   -5.9762    0.0000 C   0  0
   14.4172   -5.5662    0.0000 C   0  0
   13.7075   -5.9827    0.0000 C   0  0
   12.9897   -5.5761    0.0000 F   0  0
   15.8506   -5.5604    0.0000 F   0  0
    7.6937   -6.5455    0.0000 C   0  0
    7.2834   -7.2571    0.0000 C   0  0
    7.6945   -7.9727    0.0000 C   0  0  1  0  0  0
    8.5205   -7.9722    0.0000 C   0  0
    8.9354   -7.2561    0.0000 C   0  0
   14.4275   -8.0412    0.0000 F   0  0
   11.2986   -7.9313    0.0000 C   0  0  1  0  0  0
   10.5239   -8.2032    0.0000 C   0  0
   10.5390   -9.0281    0.0000 C   0  0
   11.3283   -9.2685    0.0000 O   0  0
   11.8007   -8.5922    0.0000 C   0  0
    7.2815   -8.6869    0.0000 C   0  0
    6.4565   -8.6862    0.0000 N   0  0
    6.0434   -9.4004    0.0000 C   0  0
    7.6934   -9.4017    0.0000 O   0  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  4  1  1  0
 18 19  1  0
  7  2  2  0
 16 20  1  0
  6 21  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  4  5  1  0
  6 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 10 12  1  0
 14 26  1  0
  1  8  2  0
 27  9  1  6
 27 28  1  0
 12 13  1  0
  6  5  1  6
 13 14  2  0
  7  8  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 14 15  1  0
 23 32  1  1
  2  3  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 32 35  2  0
M  END

><pIC50 value against TTDC00102>
7.29242982390206

><pIC50 value against TTDR00928>
8.15490195998574

$$$$

  SciTegic04151115542D

 29 33  0  0  0  0            999 V2000
   19.4902  -14.5083    0.0000 C   0  0
   19.4891  -15.3357    0.0000 C   0  0
   20.2039  -15.7485    0.0000 C   0  0
   20.2021  -14.0955    0.0000 C   0  0
   20.9175  -14.5047    0.0000 C   0  0
   20.9182  -15.3315    0.0000 C   0  0
   21.6335  -15.7425    0.0000 C   0  0
   22.3486  -15.3277    0.0000 C   0  0
   22.3438  -14.4977    0.0000 C   0  0
   21.6279  -14.0905    0.0000 C   0  0
   23.0688  -15.7346    0.0000 N   0  0
   23.1583  -16.5547    0.0000 C   0  0
   23.9659  -16.7231    0.0000 N   0  0
   24.3757  -16.0070    0.0000 N   0  0
   23.8212  -15.3961    0.0000 C   0  0
   22.5474  -17.1091    0.0000 O   0  0
   23.9895  -14.5885    0.0000 C   0  0
   24.7747  -14.3350    0.0000 C   0  0
   24.9433  -13.5282    0.0000 C   0  0
   24.3276  -12.9776    0.0000 N   0  0
   23.5408  -13.2395    0.0000 C   0  0
   23.3760  -14.0457    0.0000 C   0  0
   25.7270  -13.2705    0.0000 N   0  0
   26.3420  -13.8204    0.0000 C   0  0
   26.1708  -14.6247    0.0000 C   0  0
   26.7850  -15.1744    0.0000 C   0  0
   27.5697  -14.9169    0.0000 C   0  0
   27.7367  -14.1046    0.0000 N   0  0
   27.1212  -13.5585    0.0000 C   0  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
  3  6  2  0
 26 27  2  0
  6  7  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDC00102>
5.48148606012211

><pIC50 value against TTDR00928>
6.60205999132796

$$$$

  SciTegic02271217242D

 30 32  0  0  0  0            999 V2000
   -3.5723  -21.6625    0.0000 C   0  0
   -3.5734  -22.4898    0.0000 C   0  0
   -2.8586  -22.9027    0.0000 N   0  0
   -2.1422  -22.4894    0.0000 C   0  0
   -2.1450  -21.6588    0.0000 C   0  0
   -2.8604  -21.2497    0.0000 C   0  0
   -1.4270  -22.9007    0.0000 O   0  0
   -0.7132  -22.4871    0.0000 C   0  0
   -0.0015  -22.8989    0.0000 C   0  0
    0.7119  -22.4860    0.0000 C   0  0
    0.7110  -21.6601    0.0000 C   0  0
   -0.0091  -21.2489    0.0000 C   0  0
   -0.7195  -21.6642    0.0000 C   0  0
   -2.8629  -20.4247    0.0000 N   0  0
   -2.1496  -20.0101    0.0000 C   0  0
   -1.4361  -20.4228    0.0000 C   0  0
   -0.7233  -20.0089    0.0000 C   0  0
   -0.7253  -19.1830    0.0000 C   0  0
   -1.4461  -18.7728    0.0000 C   0  0
   -2.1559  -19.1891    0.0000 C   0  0
   -2.8733  -18.7818    0.0000 C   0  0
   -2.8792  -17.9568    0.0000 O   0  0
   -3.5848  -19.1994    0.0000 N   0  0
   -4.2868  -21.2501    0.0000 C   0  0
   -4.2870  -20.4251    0.0000 F   0  0
   -5.0012  -21.6628    0.0000 F   0  0
   -4.8750  -20.6625    0.0000 F   0  0
   -1.4367  -21.2564    0.0000 Cl  0  0
    1.4219  -20.4205    0.0000 C   0  0
    1.4243  -21.2455    0.0000 O   0  0
  6 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
  1 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
 13 28  1  0
  1  2  2  0
 11 30  1  0
 30 29  1  0
M  END

><pIC50 value against TTDC00102>
6.13076828026902

><pIC50 value against TTDR00928>
7

$$$$

  SciTegic04151115542D

 30 34  0  0  0  0            999 V2000
   17.7611   -5.8208    0.0000 C   0  0
   17.7599   -6.6482    0.0000 C   0  0
   18.4729   -5.4080    0.0000 C   0  0
   19.1883   -5.8172    0.0000 C   0  0
   19.1891   -6.6440    0.0000 C   0  0
   19.9044   -7.0550    0.0000 C   0  0
   20.6194   -6.6402    0.0000 C   0  0
   20.6146   -5.8102    0.0000 C   0  0
   19.8987   -5.4030    0.0000 C   0  0
   21.3397   -7.0471    0.0000 N   0  0
   21.4291   -7.8672    0.0000 C   0  0
   22.2368   -8.0356    0.0000 N   0  0
   22.6465   -7.3195    0.0000 N   0  0
   22.0920   -6.7086    0.0000 C   0  0
   20.8182   -8.4216    0.0000 O   0  0
   22.2604   -5.9010    0.0000 C   0  0
   23.0456   -5.6475    0.0000 C   0  0
   23.2141   -4.8407    0.0000 C   0  0
   22.5985   -4.2901    0.0000 N   0  0
   21.8116   -4.5520    0.0000 C   0  0
   21.6468   -5.3582    0.0000 C   0  0
   23.9978   -4.5830    0.0000 N   0  0
   24.6128   -5.1329    0.0000 C   0  0
   24.4425   -5.9369    0.0000 C   0  0
   25.0535   -6.4859    0.0000 C   0  0
   25.8388   -6.2322    0.0000 O   0  0
   26.0097   -5.4241    0.0000 C   0  0
   25.3952   -4.8697    0.0000 C   0  0
   18.4747   -7.0610    0.0000 C   0  0
   18.4747   -7.8860    0.0000 Cl  0  0
 13 14  2  0
 14 10  1  0
  7 10  1  0
  1  2  2  0
 11 15  2  0
  6  7  2  0
 14 16  1  0
  4  3  2  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  3  1  1  0
 18 19  2  0
  8  9  2  0
 19 20  1  0
  9  4  1  0
 20 21  2  0
 21 16  1  0
 10 11  1  0
 18 22  1  0
 22 23  1  0
 23 24  1  0
  2 29  1  0
  4  5  1  0
 29  5  2  0
  5  6  1  0
 11 12  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 13  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00102>
6.95860731484177

><pIC50 value against TTDR00928>
7.85387196432176

$$$$

  Mrv0541 04051115152D          

 25 26  0  0  0  0            999 V2000
    3.3541   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962   -0.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472   -0.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616   -0.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3616    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6472    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397    1.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    2.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6397   -1.4187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761    1.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    1.4688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -0.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0761   -1.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906   -1.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182   -1.4187    0.0000 O   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
  2 18  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
  5 16  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 21  3  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END

><pIC50 value against TTDC00102>
6.63827216398241

><pIC50 value against TTDR00928>
5.60205999132796

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    7.2639  -13.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2651  -14.4982    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5503  -14.9110    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8338  -14.4977    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8367  -13.6672    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5521  -13.2580    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5574  -12.4359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8425  -12.0219    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8446  -11.1976    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5609  -10.7865    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2764  -11.2055    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2708  -12.0284    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1312  -10.7834    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4157  -11.1941    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4174  -12.0178    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7027  -12.4284    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9883  -12.0140    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9930  -11.1848    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7083  -10.7779    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9799  -14.9101    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6940  -14.4970    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4088  -14.9090    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6934  -13.6720    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4070  -15.7342    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1177  -16.1461    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8342  -15.7365    0.0000 C   0  0  3  0  0  0           0  0  0
   10.8356  -14.9106    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1203  -14.4942    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5475  -16.1512    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5450  -16.9762    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
  9 13  1  0     0  0
 22 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.97469413473523

><pIC50 value against TTDR00928>
7.49485002168009

$$$$

          11280715522D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    2.0218    1.3489    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0206    0.5273    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7304    0.1173    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7286    1.7587    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4390    1.3524    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4424    0.5252    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1565    0.1168    0.0000 N   0  3  0  0  0  0           0  0  0
    4.1498    1.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1452    2.5905    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3122    1.7583    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.8685    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8734    0.5288    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6645    0.2785    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9244   -0.4984    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1574   -0.7024    0.0000 O   0  5  0  0  0  0           0  0  0
    5.6555    1.6182    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1460    0.9508    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9647    1.0413    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2992    1.7983    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8088    2.4656    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9837    2.3760    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4488    0.3805    0.0000 O   0  0  0  0  0  0           0  0  0
  1 10  1  0     0  0
 11 12  1  0     0  0
  5  6  1  0     0  0
  2  3  1  0     0  0
 16 11  2  0     0  0
 12 13  1  0     0  0
 13 17  1  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
  7 15  1  0     0  0
 16 17  1  0     0  0
  5  8  1  0     0  0
  6  7  1  0     0  0
  7 12  2  0     0  0
 11  8  1  0     0  0
  5  4  2  0     0  0
  8  9  2  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 18 22  2  0     0  0
M  CHG  2   7   1  15  -1
M  END

><pIC50 value against TTDC00102>
6.53760200210104

><pIC50 value against TTDR00928>
6.07058107428571

$$$$

  SciTegic02211115552D

 22 24  0  0  0  0            999 V2000
    0.6211    2.0806    0.0000 C   0  0
   -0.0891    1.6536    0.0000 N   0  0
   -0.8115    2.0574    0.0000 C   0  0
   -1.5208    1.6310    0.0000 C   0  0
   -0.8246    2.8833    0.0000 O   0  0
   -2.2436    2.0345    0.0000 C   0  0
   -2.2521    2.8581    0.0000 C   0  0
   -2.9741    3.2573    0.0000 C   0  0
   -3.6803    2.8344    0.0000 C   0  0
   -2.9415    1.6045    0.0000 C   0  0
   -3.6598    2.0063    0.0000 C   0  0
    1.4156    1.8556    0.0000 C   0  0
    1.8796    2.5415    0.0000 S   0  0
    1.3706    3.1949    0.0000 C   0  0
    0.5922    2.9127    0.0000 C   0  0
   -4.4003    3.2310    0.0000 O   0  0
   -5.1035    2.8057    0.0000 C   0  0
    1.7034    1.0846    0.0000 C   0  0
    1.2445    0.4028    0.0000 O   0  0
    1.7511   -0.2445    0.0000 C   0  0
    2.5232    0.0375    0.0000 C   0  0
    2.4936    0.8588    0.0000 N   0  0
 10 11  2  0
  1 12  2  0
  4  6  1  0
  1  2  1  0
  6  7  2  0
  3  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  7  8  1  0
  9 16  1  0
 16 17  1  0
 18 19  1  0
  8  9  2  0
  9 11  1  0
 10  6  1  0
  3  5  2  0
  2  3  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  2  0
 12 18  1  0
M  END

><pIC50 value against TTDC00102>
6.65757731917779

><pIC50 value against TTDR00928>
6.09691001300806

$$$$

  SciTegic04151115542D

 29 33  0  0  0  0            999 V2000
    2.8152   -6.7875    0.0000 C   0  0
    2.8141   -7.6148    0.0000 C   0  0
    3.5289   -8.0277    0.0000 C   0  0
    3.5271   -6.3747    0.0000 C   0  0
    4.2425   -6.7838    0.0000 C   0  0
    4.2432   -7.6107    0.0000 C   0  0
    4.9585   -8.0216    0.0000 C   0  0
    5.6736   -7.6069    0.0000 C   0  0
    5.6688   -6.7769    0.0000 C   0  0
    4.9529   -6.3697    0.0000 C   0  0
    6.3938   -8.0137    0.0000 N   0  0
    6.4833   -8.8339    0.0000 C   0  0
    7.2909   -9.0022    0.0000 N   0  0
    7.7007   -8.2861    0.0000 N   0  0
    7.1462   -7.6753    0.0000 C   0  0
    5.8724   -9.3883    0.0000 O   0  0
    7.3145   -6.8676    0.0000 C   0  0
    8.0997   -6.6141    0.0000 C   0  0
    8.2683   -5.8073    0.0000 C   0  0
    7.6526   -5.2568    0.0000 N   0  0
    6.8658   -5.5187    0.0000 C   0  0
    6.7010   -6.3249    0.0000 C   0  0
    9.0520   -5.5497    0.0000 N   0  0
    9.6670   -6.0996    0.0000 C   0  0
    9.4966   -6.9036    0.0000 C   0  0
   10.1076   -7.4526    0.0000 C   0  0
   10.8930   -7.1988    0.0000 O   0  0
   11.0639   -6.3908    0.0000 C   0  0
   10.4494   -5.8364    0.0000 C   0  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00102>
5.74472749489669

><pIC50 value against TTDR00928>
7.07058107428571

$$$$

  SciTegic01161211242D

 28 30  0  0  0  0            999 V2000
   -4.9912   -6.1875    0.0000 C   0  0
   -4.9912   -7.0171    0.0000 C   0  0
   -4.2768   -7.4296    0.0000 N   0  0
   -3.5577   -7.0171    0.0000 C   0  0
   -3.5577   -6.1875    0.0000 N   0  0
   -4.2768   -5.7704    0.0000 C   0  0
   -2.8438   -7.4306    0.0000 N   0  0
   -2.1288   -7.0191    0.0000 C   0  0
   -1.4180   -7.4365    0.0000 C   0  0
   -0.7034   -7.0257    0.0000 C   0  0
   -0.7019   -6.1998    0.0000 C   0  0
   -1.4208   -5.7864    0.0000 C   0  0
   -2.1325   -6.1997    0.0000 C   0  0
   -4.2759   -4.9490    0.0000 C   0  0
   -3.5604   -4.5361    0.0000 C   0  0
   -3.5611   -3.7118    0.0000 C   0  0
   -4.2768   -3.2996    0.0000 C   0  0
   -4.9930   -3.7174    0.0000 C   0  0
   -4.9887   -4.5402    0.0000 C   0  0
   -4.2790   -2.4746    0.0000 N   0  0
   -3.5656   -2.0601    0.0000 S   0  0
   -3.5678   -1.2351    0.0000 C   0  0
   -2.8554   -1.6409    0.0000 O   0  0
   -3.1579   -2.7684    0.0000 O   0  0
    0.0126   -5.7873    0.0000 S   0  0
    0.7271   -6.1999    0.0000 N   0  0
    0.4171   -5.0691    0.0000 O   0  0
   -0.4079   -5.0691    0.0000 O   0  0
  4  7  1  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  6 14  1  0
  2  3  2  0
 17 20  1  0
  9 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
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 21 23  2  0
  4  5  2  0
 21 24  2  0
 11 12  1  0
 11 25  1  0
  5  6  1  0
 25 26  1  0
 12 13  2  0
 25 27  2  0
 13  8  1  0
 25 28  2  0
M  END

><pIC50 value against TTDC00102>
7.72124639904717

><pIC50 value against TTDR00928>
8.15490195998574

$$$$

  SciTegic12011114592D

 28 31  0  0  0  0            999 V2000
   -1.1960   -7.9730    0.0000 C   0  0
   -0.4797   -7.5597    0.0000 C   0  0
   -0.4825   -6.7293    0.0000 C   0  0
   -1.1978   -6.3201    0.0000 N   0  0
   -1.9108   -7.5602    0.0000 C   0  0
   -1.9085   -6.7347    0.0000 C   0  0
   -2.6211   -6.3217    0.0000 C   0  0
   -3.3366   -6.7332    0.0000 C   0  0
   -3.3349   -7.5618    0.0000 C   0  0
   -2.6216   -7.9710    0.0000 C   0  0
   -1.2013   -5.4952    0.0000 C   0  0
   -0.4887   -5.0797    0.0000 C   0  0
   -0.4923   -4.2547    0.0000 O   0  0
    0.2275   -5.4891    0.0000 N   0  0
    0.9404   -5.0733    0.0000 C   0  0
    1.7260   -5.3301    0.0000 C   0  0
    2.2112   -4.6628    0.0000 C   0  0
    1.7264   -3.9953    0.0000 C   0  0
    0.9418   -4.2500    0.0000 S   0  0
    3.0361   -4.6631    0.0000 Br  0  0
    1.9801   -6.1149    0.0000 C   0  0
    1.4941   -6.7800    0.0000 N   0  0
    1.9783   -7.4478    0.0000 C   0  0
    2.7631   -7.1938    0.0000 N   0  0
    2.7639   -6.3688    0.0000 N   0  0
    0.2304   -6.3141    0.0000 O   0  0
   -4.0526   -6.3204    0.0000 C   0  0
   -4.7670   -5.9081    0.0000 N   0  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  3 26  2  0
  5  6  1  0
 12 13  2  0
 27 28  3  0
  8 27  1  0
M  END

><pIC50 value against TTDC00102>
9

><pIC50 value against TTDR00928>
8.69897000433602

$$$$

  SciTegic06011109532D

 30 32  0  0  0  0            999 V2000
   -2.1523  -10.8961    0.0000 C   0  0
   -1.4391  -10.4816    0.0000 C   0  0
   -1.4414   -9.6566    0.0000 O   0  0
   -0.7235  -10.8921    0.0000 N   0  0
   -0.0570  -10.4052    0.0000 C   0  0
    0.7271  -10.6557    0.0000 C   0  0
    1.2102   -9.9870    0.0000 C   0  0
    0.7234   -9.3208    0.0000 C   0  0
   -0.0604   -9.5780    0.0000 S   0  0
    0.9851  -11.4394    0.0000 C   0  0
    0.4354  -12.0546    0.0000 O   0  0
    1.7927  -11.6078    0.0000 O   0  0
    2.0506  -12.3914    0.0000 C   0  0
    2.0352   -9.9847    0.0000 C   0  0
   -2.1501  -11.7211    0.0000 C   0  0
   -2.8635  -12.1300    0.0000 C   0  0
   -2.8615  -12.9542    0.0000 C   0  0
   -2.1453  -13.3656    0.0000 C   0  0
   -1.4296  -12.9467    0.0000 C   0  0
   -1.4351  -12.1238    0.0000 C   0  0
   -2.1420  -14.1905    0.0000 O   0  0
   -2.8547  -14.6061    0.0000 C   0  0
   -3.5709  -14.1965    0.0000 C   0  0
   -4.2837  -14.6120    0.0000 C   0  0
   -4.9999  -14.2024    0.0000 N   0  0
   -5.0049  -13.3788    0.0000 C   0  0
   -5.7242  -12.9693    0.0000 C   0  0
   -6.4334  -13.3813    0.0000 C   0  0
   -6.4348  -14.2072    0.0000 C   0  0
   -5.7193  -14.6213    0.0000 C   0  0
  1 15  1  0
  6  7  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  9  5  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  6 10  1  0
 18 21  1  0
  5  6  2  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
  2  3  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
  1  2  1  0
 12 13  1  0
  2  4  1  0
  7 14  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00102>
6.53017798402184

><pIC50 value against TTDR00928>
7.00436480540245

$$$$

  SciTegic12011114592D

 30 33  0  0  0  0            999 V2000
   11.1831   -1.1235    0.0000 C   0  0
   11.8995   -0.7102    0.0000 C   0  0
   11.8966    0.1203    0.0000 C   0  0
   11.1813    0.5295    0.0000 N   0  0
   10.4682   -0.7107    0.0000 C   0  0
   10.4706    0.1149    0.0000 C   0  0
    9.7579    0.5279    0.0000 C   0  0
    9.0424    0.1164    0.0000 C   0  0
    9.0441   -0.7123    0.0000 N   0  0
    9.7574   -1.1215    0.0000 C   0  0
   11.1777    1.3545    0.0000 C   0  0
   11.8904    1.7700    0.0000 C   0  0
   11.8869    2.5950    0.0000 O   0  0
   12.6066    1.3606    0.0000 N   0  0
   13.3196    1.7764    0.0000 C   0  0
   14.1053    1.5196    0.0000 C   0  0
   14.5904    2.1869    0.0000 C   0  0
   14.1057    2.8545    0.0000 C   0  0
   13.3210    2.5997    0.0000 S   0  0
   15.4154    2.1866    0.0000 Br  0  0
   14.3594    0.7347    0.0000 C   0  0
   13.8733    0.0696    0.0000 N   0  0
   14.3575   -0.5983    0.0000 C   0  0
   15.1425   -0.3442    0.0000 N   0  0
   15.1432    0.4808    0.0000 N   0  0
   12.6096    0.5355    0.0000 O   0  0
    8.3279    0.5288    0.0000 C   0  0
    8.3277    1.3538    0.0000 F   0  0
    7.6135    0.1162    0.0000 F   0  0
    7.6083    0.9417    0.0000 F   0  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  3 26  2  0
  5  6  1  0
  8 27  1  0
 12 13  2  0
 27 28  1  0
  2  3  1  0
 27 29  1  0
 12 14  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00102>
8.39794000867204

><pIC50 value against TTDR00928>
8.22184874961636

$$$$

  SciTegic04301217312D

 28 31  0  0  0  0            999 V2000
   19.7691   -8.8073    0.0000 C   0  0
   19.7680   -9.6353    0.0000 C   0  0
   20.4834  -10.0486    0.0000 C   0  0
   21.2004   -9.6349    0.0000 C   0  0
   21.1976   -8.8036    0.0000 C   0  0
   20.4816   -8.3942    0.0000 C   0  0
   19.0526  -10.0477    0.0000 N   0  0
   19.0540   -8.3946    0.0000 F   0  0
   18.3378   -9.6342    0.0000 C   0  0
   18.2557   -8.8146    0.0000 N   0  0
   17.5868   -9.9711    0.0000 N   0  0
   17.0348   -9.3572    0.0000 C   0  0
   17.4488   -8.6470    0.0000 C   0  0
   17.0410   -7.9354    0.0000 C   0  0
   16.2191   -7.9327    0.0000 N   0  0
   15.8068   -8.6476    0.0000 C   0  0
   16.2171   -9.3563    0.0000 N   0  0
   17.5847  -10.7947    0.0000 C   0  0
   16.9151  -11.2776    0.0000 C   0  0
   14.9812   -8.6483    0.0000 N   0  0
   14.5689   -9.3638    0.0000 C   0  0
   13.7439   -9.3590    0.0000 C   0  0
   13.3318  -10.0736    0.0000 C   0  0
   13.7453  -10.7893    0.0000 C   0  0
   14.5752  -10.7860    0.0000 C   0  0
   14.9837  -10.0708    0.0000 C   0  0
   13.3340  -11.5053    0.0000 O   0  0
   12.5083  -11.5071    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
 11 18  1  0
  9 10  2  0
 16 20  1  0
  4  5  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 13  1  0
 22 23  1  0
 12 11  1  0
 23 24  2  0
 11  9  1  0
 24 25  1  0
  5  6  2  0
 25 26  2  0
 26 21  1  0
  6  1  1  0
 24 27  1  0
 12 13  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00102>
5.44369749923271

><pIC50 value against TTDR00928>
6.44369749923271

$$$$

  SciTegic06011109532D

 25 28  0  0  0  0            999 V2000
   13.4572   -3.9653    0.0000 C   0  0
   14.1705   -3.5508    0.0000 C   0  0
   14.1682   -2.7258    0.0000 O   0  0
   14.8862   -3.9614    0.0000 N   0  0
   15.5527   -3.4745    0.0000 C   0  0
   16.3368   -3.7250    0.0000 C   0  0
   16.8200   -3.0562    0.0000 C   0  0
   16.3331   -2.3900    0.0000 C   0  0
   15.5492   -2.6473    0.0000 S   0  0
   13.4595   -4.7904    0.0000 C   0  0
   16.5971   -4.5096    0.0000 C   0  0
   16.1148   -5.1789    0.0000 N   0  0
   16.6023   -5.8446    0.0000 C   0  0
   17.3861   -5.5866    0.0000 N   0  0
   17.3827   -4.7616    0.0000 N   0  0
   13.4642   -6.4350    0.0000 C   0  0
   14.1800   -6.0160    0.0000 C   0  0
   14.1745   -5.1931    0.0000 C   0  0
   12.7480   -6.0236    0.0000 C   0  0
   12.7494   -5.2011    0.0000 C   0  0
   12.0390   -4.7905    0.0000 C   0  0
   11.3267   -5.2011    0.0000 C   0  0
   11.3293   -6.0268    0.0000 N   0  0
   12.0403   -6.4337    0.0000 C   0  0
   17.6450   -3.0539    0.0000 Br  0  0
  2  4  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6 11  1  0
 10 20  2  0
  6  7  1  0
 19 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 10  1  0
  9  5  1  0
  4  5  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
 11 12  2  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  2  3  2  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
  7 25  1  0
M  END

><pIC50 value against TTDC00102>
7.55284196865778

><pIC50 value against TTDR00928>
7.48148606012211

$$$$

  SciTegic11081110012D

 25 27  0  0  0  0            999 V2000
   -4.3723   -6.5750    0.0000 C   0  0
   -4.3734   -7.4023    0.0000 C   0  0
   -3.6586   -7.8152    0.0000 C   0  0
   -2.9422   -7.4019    0.0000 C   0  0
   -2.9450   -6.5713    0.0000 C   0  0
   -3.6604   -6.1622    0.0000 C   0  0
   -3.6629   -5.3372    0.0000 N   0  0
   -2.9477   -4.9233    0.0000 C   0  0
   -2.9482   -4.1019    0.0000 C   0  0
   -3.6621   -3.6876    0.0000 N   0  0
   -4.3772   -4.1010    0.0000 C   0  0
   -4.3783   -4.9287    0.0000 C   0  0
   -2.2321   -6.1561    0.0000 N   0  0
   -1.5161   -6.5659    0.0000 C   0  0
   -0.8032   -6.1508    0.0000 C   0  0
   -1.5130   -7.3909    0.0000 O   0  0
   -0.0466   -6.4883    0.0000 O   0  0
    0.5031   -5.8731    0.0000 C   0  0
    0.0879   -5.1602    0.0000 C   0  0
   -0.7184   -5.3348    0.0000 C   0  0
    1.3239   -5.9563    0.0000 Br  0  0
   -5.0868   -6.1626    0.0000 Cl  0  0
   -3.6614   -2.8626    0.0000 C   0  0
   -2.9466   -2.4507    0.0000 C   0  0
   -4.3756   -2.4496    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
  1 22  1  0
  8  9  1  0
 10 23  1  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 23 25  1  0
M  END

><pIC50 value against TTDC00102>
5.82390874094432

><pIC50 value against TTDR00928>
5.65757731917779

$$$$

  SciTegic01161211223D

 28 29  0  0  0  0            999 V2000
   -4.1265  -20.0289    0.0000 C   0  0
   -4.1278  -20.8565    0.0000 C   0  0
   -3.4148  -21.2693    0.0000 C   0  0
   -2.6955  -20.8559    0.0000 C   0  0
   -2.6987  -20.0249    0.0000 C   0  0
   -3.4168  -19.6160    0.0000 C   0  0
   -4.8414  -19.6169    0.0000 S   0  0
   -5.5595  -19.2039    0.0000 C   0  0
   -4.4297  -18.9020    0.0000 O   0  0
   -5.2499  -20.3337    0.0000 O   0  0
   -1.9806  -21.2678    0.0000 C   0  0
   -1.2666  -20.8546    0.0000 N   0  0
   -0.5518  -21.2664    0.0000 C   0  0
    0.1624  -20.8533    0.0000 C   0  0
   -0.5510  -22.0914    0.0000 O   0  0
    0.8727  -21.2678    0.0000 N   0  0
    1.5863  -20.8554    0.0000 C   0  0
    1.5860  -20.0294    0.0000 C   0  0
    0.8661  -19.6178    0.0000 C   0  0
    0.1554  -20.0326    0.0000 C   0  0
    0.8625  -18.7928    0.0000 N   0  0
    2.2995  -19.6154    0.0000 C   0  0
    3.0066  -19.1947    0.0000 N   0  0
    2.3009  -21.2675    0.0000 N   0  0
    3.0152  -20.8547    0.0000 C   0  0  2  0  0  0
    3.7298  -21.2669    0.0000 C   0  0
    4.4442  -20.8541    0.0000 O   0  0
    3.0148  -20.0297    0.0000 C   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 25 28  1  1
M  END

><pIC50 value against TTDC00102>
7.65757731917779

><pIC50 value against TTDR00928>
5.58502665202918

$$$$

  SciTegic12011114592D

 28 31  0  0  0  0            999 V2000
   11.1247  -13.4652    0.0000 C   0  0
   11.8412  -13.0519    0.0000 C   0  0
   11.8383  -12.2213    0.0000 C   0  0
   11.1229  -11.8122    0.0000 N   0  0
   10.4099  -13.0523    0.0000 C   0  0
   10.4122  -12.2268    0.0000 C   0  0
    9.6995  -11.8138    0.0000 C   0  0
    8.9841  -12.2252    0.0000 C   0  0
    8.9858  -13.0540    0.0000 C   0  0
    9.6990  -13.4632    0.0000 C   0  0
   11.1194  -10.9872    0.0000 C   0  0
   11.8321  -10.5716    0.0000 C   0  0
   11.8286   -9.7467    0.0000 O   0  0
   12.5483  -10.9811    0.0000 N   0  0
   13.2613  -10.5652    0.0000 C   0  0
   14.0470  -10.8221    0.0000 C   0  0
   14.5321  -10.1548    0.0000 C   0  0
   14.0473   -9.4872    0.0000 C   0  0
   13.2627   -9.7420    0.0000 S   0  0
   15.3571  -10.1550    0.0000 Br  0  0
   14.3011  -11.6070    0.0000 C   0  0
   13.8150  -12.2720    0.0000 N   0  0
   14.2992  -12.9400    0.0000 C   0  0
   15.0842  -12.6859    0.0000 N   0  0
   15.0849  -11.8609    0.0000 N   0  0
   12.5512  -11.8061    0.0000 O   0  0
    8.2695  -11.8129    0.0000 F   0  0
    8.2723  -13.4682    0.0000 F   0  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  3 26  2  0
  5  6  1  0
  8 27  1  0
 12 13  2  0
  9 28  1  0
M  END

><pIC50 value against TTDC00102>
8.52287874528034

><pIC50 value against TTDR00928>
8.30102999566398

$$$$

  SciTegic04301217312D

 24 27  0  0  0  0            999 V2000
   20.3652   -0.6958    0.0000 C   0  0
   20.3641   -1.5232    0.0000 C   0  0
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   18.9351   -1.5220    0.0000 C   0  0
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   17.6331   -1.2452    0.0000 C   0  0
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   17.6393    0.1754    0.0000 C   0  0
   16.8181    0.1780    0.0000 N   0  0
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   18.1826   -2.6815    0.0000 C   0  0
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   18.5907   -3.9525    0.0000 C   0  0
   18.8483   -3.1688    0.0000 C   0  0
   15.5812   -0.5370    0.0000 N   0  0
   15.1693   -1.2518    0.0000 C   0  0
 11  9  1  0
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 22 18  1  0
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 10 13  1  0
 16 23  1  0
 12 11  1  0
 23 24  1  0
M  END

><pIC50 value against TTDC00102>
5.20065945054642

><pIC50 value against TTDR00928>
6.16749108729376

$$$$

  SciTegic06011109532D

 26 29  0  0  0  0            999 V2000
   20.5163    2.1641    0.0000 C   0  0
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   21.2274    3.4036    0.0000 O   0  0
   21.9453    2.1680    0.0000 N   0  0
   22.6117    2.6549    0.0000 C   0  0
   23.3958    2.4044    0.0000 C   0  0
   23.8790    3.0732    0.0000 C   0  0
   23.3922    3.7404    0.0000 C   0  0
   22.6083    3.4821    0.0000 S   0  0
   20.5186    1.3390    0.0000 N   0  0
   23.6562    1.6198    0.0000 C   0  0
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   24.4450    0.5428    0.0000 N   0  0
   24.4418    1.3678    0.0000 N   0  0
   20.5224   -0.3099    0.0000 C   0  0
   21.2375    0.1033    0.0000 C   0  0
   21.2388    0.9310    0.0000 C   0  0
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   19.1008    1.3334    0.0000 C   0  0
   18.3893    0.9247    0.0000 C   0  0
   18.3898    0.1036    0.0000 C   0  0
   19.1017   -0.3088    0.0000 C   0  0
   21.9520    1.3459    0.0000 O   0  0
   24.7039    3.0754    0.0000 Br  0  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6 11  1  0
 10 20  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
 10 18  1  0
 19 16  1  0
 16 17  1  0
 17 18  1  0
 19 20  2  0
  9  5  1  0
  4  5  1  0
  1 10  1  0
 11 12  2  0
  5  6  2  0
  2  3  2  0
 19 24  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  1  2  1  0
 18 25  2  0
  2  4  1  0
  7 26  1  0
M  END

><pIC50 value against TTDC00102>
7.60205999132796

><pIC50 value against TTDR00928>
7.55284196865778

$$$$

  SciTegic06011109532D

 29 31  0  0  0  0            999 V2000
    6.1640  -10.5578    0.0000 C   0  0
    6.8774  -10.1433    0.0000 C   0  0
    6.8750   -9.3182    0.0000 O   0  0
    7.5930  -10.5538    0.0000 N   0  0
    8.2595  -10.0669    0.0000 C   0  0
    9.0436  -10.3174    0.0000 C   0  0
    9.5266   -9.6486    0.0000 C   0  0
    9.0398   -8.9824    0.0000 C   0  0
    8.2559   -9.2396    0.0000 S   0  0
    9.3016  -11.1011    0.0000 C   0  0
    8.7518  -11.7163    0.0000 O   0  0
   10.1092  -11.2695    0.0000 O   0  0
   10.3671  -12.0531    0.0000 C   0  0
   10.3516   -9.6463    0.0000 C   0  0
    6.1663  -11.3828    0.0000 C   0  0
    5.4529  -11.7917    0.0000 C   0  0
    5.4549  -12.6159    0.0000 C   0  0
    6.1711  -13.0273    0.0000 C   0  0
    6.8868  -12.6084    0.0000 C   0  0
    6.8813  -11.7854    0.0000 C   0  0
    6.1744  -13.8522    0.0000 O   0  0
    5.4616  -14.2678    0.0000 C   0  0
    4.7454  -13.8582    0.0000 C   0  0
    4.0327  -14.2737    0.0000 C   0  0
    3.3165  -13.8641    0.0000 N   0  0
    3.2246  -13.0452    0.0000 C   0  0
    2.4169  -12.8770    0.0000 C   0  0
    2.0073  -13.5933    0.0000 C   0  0
    2.5619  -14.2040    0.0000 C   0  0
  1 15  1  0
  6  7  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  9  5  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  6 10  1  0
 18 21  1  0
  5  6  2  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
  2  3  2  0
 23 24  1  0
 10 12  1  0
 24 25  1  0
 25 26  1  0
  1  2  1  0
 12 13  1  0
  2  4  1  0
  7 14  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END

><pIC50 value against TTDC00102>
6.54668165995296

><pIC50 value against TTDR00928>
6.6458915608526

$$$$

  SciTegic04151115542D

 36 41  0  0  0  0            999 V2000
    6.4986   -6.4166    0.0000 C   0  0
    6.4974   -7.2440    0.0000 C   0  0
    7.2122   -7.6569    0.0000 C   0  0
    7.2104   -6.0039    0.0000 C   0  0
    7.9258   -6.4130    0.0000 C   0  0
    7.9266   -7.2398    0.0000 C   0  0
    8.6419   -7.6508    0.0000 C   0  0
    9.3569   -7.2360    0.0000 C   0  0
    9.3521   -6.4061    0.0000 C   0  0
    8.6362   -5.9988    0.0000 C   0  0
   10.0772   -7.6429    0.0000 N   0  0
   10.1666   -8.4630    0.0000 C   0  0
   10.9743   -8.6314    0.0000 N   0  0
   11.3840   -7.9153    0.0000 N   0  0
   10.8295   -7.3045    0.0000 C   0  0
    9.5557   -9.0174    0.0000 O   0  0
   10.9979   -6.4968    0.0000 C   0  0
   11.7831   -6.2433    0.0000 C   0  0
   11.9516   -5.4365    0.0000 C   0  0
   11.3360   -4.8860    0.0000 N   0  0
   10.5491   -5.1478    0.0000 C   0  0
   10.3843   -5.9541    0.0000 C   0  0
   12.7353   -5.1788    0.0000 N   0  0
   13.3503   -5.7287    0.0000 C   0  0
   13.1800   -6.5328    0.0000 C   0  0
   13.7910   -7.0817    0.0000 C   0  0
   14.5763   -6.8280    0.0000 O   0  0
   14.7472   -6.0199    0.0000 C   0  0
   14.1327   -5.4655    0.0000 C   0  0
   11.6833   -9.0417    0.0000 C   0  0
   11.6826   -9.8667    0.0000 C   0  0
   10.9658  -10.2773    0.0000 C   0  0
   10.9647  -11.1015    0.0000 C   0  0
   11.6793  -11.5155    0.0000 C   0  0
   12.3965  -11.0992    0.0000 C   0  0
   12.3941  -10.2764    0.0000 N   0  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
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 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
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  5  6  1  0
  3  6  2  0
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 13 14  1  0
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 30 31  1  0
 15 11  1  0
 31 32  2  0
  8 11  1  0
 32 33  1  0
  1  2  2  0
 33 34  2  0
 12 16  2  0
 34 35  1  0
  7  8  2  0
 35 36  2  0
 36 31  1  0
M  END

><pIC50 value against TTDC00102>
6.00436480540245

><pIC50 value against TTDR00928>
7.26760624017703

$$$$

  SciTegic02211115552D

 25 28  0  0  0  0            999 V2000
    6.7905   -4.2287    0.0000 C   0  0
    6.0819   -4.6530    0.0000 N   0  0
    5.3608   -4.2519    0.0000 C   0  0
    4.6529   -4.6757    0.0000 C   0  0
    5.3477   -3.4270    0.0000 O   0  0
    4.6661   -5.5007    0.0000 C   0  0
    4.6909   -7.1494    0.0000 C   0  0
    5.4011   -6.7211    0.0000 C   0  0
    5.3848   -5.8983    0.0000 C   0  0
    3.9694   -6.7475    0.0000 C   0  0
    3.9573   -5.9272    0.0000 C   0  0
    3.2419   -5.5293    0.0000 C   0  0
    2.5382   -5.9506    0.0000 C   0  0
    2.5544   -6.7740    0.0000 C   0  0
    3.2702   -7.1682    0.0000 C   0  0
    7.5734   -4.4830    0.0000 C   0  0
    8.0581   -3.8148    0.0000 S   0  0
    7.5723   -3.1471    0.0000 C   0  0
    6.7874   -3.4031    0.0000 C   0  0
    7.8274   -5.2626    0.0000 C   0  0
    7.3426   -5.9302    0.0000 N   0  0
    7.8279   -6.5976    0.0000 N   0  0
    8.6125   -6.3423    0.0000 C   0  0
    8.6121   -5.5173    0.0000 O   0  0
    9.2803   -6.8269    0.0000 C   0  0
  6 11  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
 10  7  2  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
  3  4  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
 20 21  2  0
  9  6  1  0
  3  5  2  0
  2  3  1  0
 10 11  1  0
  4  6  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 16 20  1  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDC00102>
5.74472749489669

><pIC50 value against TTDR00928>
5.67778070526608

$$$$

  SciTegic11081110012D

 32 36  0  0  0  0            999 V2000
   14.5837  -12.8085    0.0000 C   0  0
   15.2515  -12.3241    0.0000 O   0  0
   14.9972  -11.5392    0.0000 C   0  0
   14.1722  -11.5386    0.0000 C   0  0
   13.9167  -12.3230    0.0000 O   0  0
   13.8736  -15.6958    0.0000 C   0  0
   13.8724  -16.5232    0.0000 C   0  0
   14.5872  -16.9360    0.0000 C   0  0
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   13.1590  -15.2835    0.0000 C   0  0
   14.5830  -14.4580    0.0000 N   0  0
   15.2981  -14.0441    0.0000 C   0  0
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   13.8675  -14.0495    0.0000 C   0  0
   16.0137  -15.2770    0.0000 N   0  0
   16.7297  -15.6868    0.0000 C   0  0
   17.4427  -15.2716    0.0000 C   0  0
   16.7329  -16.5118    0.0000 O   0  0
   18.1950  -15.6073    0.0000 O   0  0
   18.7448  -14.9921    0.0000 C   0  0
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   17.5233  -14.4538    0.0000 C   0  0
   19.5656  -15.0753    0.0000 C   0  0
   19.9040  -15.8277    0.0000 C   0  0
   19.4204  -16.4941    0.0000 C   0  0
   19.7581  -17.2460    0.0000 C   0  0
   20.5798  -17.3297    0.0000 C   0  0
   21.0625  -16.6554    0.0000 C   0  0
   20.7221  -15.9062    0.0000 C   0  0
 13 17  1  0
 14 15  1  0
 15  1  1  0
  1 16  1  0
 16 17  1  0
  8  9  2  0
 10 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  1  1  0
 19 21  2  0
 20 22  1  0
 10 11  2  0
 11  6  1  0
  1  2  1  0
  6 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 23 26  1  0
 11 13  1  0
 26 27  1  0
 13 14  1  0
 27 28  2  0
  6  7  2  0
 28 29  1  0
  2  3  1  0
 29 30  2  0
  7  8  1  0
 30 31  1  0
  3  4  1  0
 31 32  2  0
 32 27  1  0
M  END

><pIC50 value against TTDC00102>
5.49485002168009

><pIC50 value against TTDR00928>
5.31875876262441

$$$$

          11280715502D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -0.3569   -5.4791    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3557   -6.3065    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0706   -6.7194    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7870   -6.3060    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7841   -5.4755    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0688   -5.0664    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0634   -4.2442    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7783   -3.8302    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7762   -3.0060    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0600   -2.5948    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3444   -3.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3500   -3.8367    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4897   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2052   -3.0024    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2034   -3.8261    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9181   -4.2367    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6325   -3.8224    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6278   -2.9931    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9126   -2.5862    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3591   -6.7184    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.7880   -6.7173    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0725   -5.4804    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7861   -7.5426    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4968   -7.9544    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2134   -7.5449    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2147   -6.7189    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4995   -6.3025    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4944   -8.7794    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7786   -9.1898    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2076   -9.1940    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3486   -4.2321    0.0000 F   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 22 21  1  0     0  0
  5  6  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
 22 28  1  0     0  0
 24 25  1  0     0  0
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 27 28  1  0     0  0
  1  2  1  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  3  4  1  0     0  0
 29 31  1  0     0  0
 14 15  1  0     0  0
 17 32  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.07058107428571

><pIC50 value against TTDR00928>
7.82390874094432

$$$$

          11280715522D 1   1.00000     0.00000     0

 19 20  0     0  0            999 V2000
   -2.6738    2.6494    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6751    1.8217    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9620    1.4087    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2427    1.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458    2.6533    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9640    3.0621    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9679    3.8871    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5334    3.0694    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1741    3.4880    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3901    1.4102    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1041    1.8238    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8191    1.4122    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1028    2.6488    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5278    1.4104    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5292    0.5854    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1848    0.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8999    0.5869    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8965    1.4162    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1819    1.8243    0.0000 C   0  0  0  0  0  0           0  0  0
  4  5  2  0     0  0
  2 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
 11 13  2  0     0  0
  1  2  1  0     0  0
  4 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  3  4  1  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  3  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.25963731050576

><pIC50 value against TTDR00928>
5.48148606012211

$$$$

  SciTegic11081110012D

 25 28  0  0  0  0            999 V2000
   -4.2635  -13.5528    0.0000 C   0  0
   -4.2647  -14.3801    0.0000 C   0  0
   -3.5499  -14.7929    0.0000 C   0  0
   -2.8335  -14.3796    0.0000 C   0  0
   -2.8364  -13.5492    0.0000 C   0  0
   -3.5517  -13.1401    0.0000 C   0  0
   -3.5541  -12.3152    0.0000 N   0  0
   -2.8391  -11.9012    0.0000 C   0  0
   -2.8396  -11.0799    0.0000 C   0  0
   -3.5534  -10.6657    0.0000 N   0  0
   -4.2684  -11.0791    0.0000 C   0  0
   -4.2696  -11.9066    0.0000 C   0  0
   -2.1236  -13.1340    0.0000 N   0  0
   -1.4077  -13.5438    0.0000 C   0  0
   -0.6947  -13.1286    0.0000 C   0  0
   -1.4045  -14.3687    0.0000 O   0  0
    0.0617  -13.4662    0.0000 O   0  0
    0.6114  -12.8510    0.0000 C   0  0
    0.1962  -12.1381    0.0000 C   0  0
   -0.6099  -12.3128    0.0000 C   0  0
    1.4322  -12.9341    0.0000 Br  0  0
   -4.9780  -13.1405    0.0000 Cl  0  0
   -3.5527   -9.8408    0.0000 C   0  0
   -3.1382   -9.1237    0.0000 C   0  0
   -3.9631   -9.1231    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
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  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
  1 22  1  0
  8  9  1  0
 10 23  1  0
 24 23  1  0
 25 24  1  0
 23 25  1  0
  9 10  1  0
 10 11  1  0
M  END

><pIC50 value against TTDC00102>
6.74472749489669

><pIC50 value against TTDR00928>
6.01772876696043

$$$$

  SciTegic12011114592D

 27 30  0  0  0  0            999 V2000
   11.1331  -27.2860    0.0000 C   0  0
   11.8495  -26.8727    0.0000 C   0  0
   11.8466  -26.0422    0.0000 C   0  0
   11.1313  -25.6330    0.0000 N   0  0
   10.4182  -26.8732    0.0000 C   0  0
   10.4206  -26.0476    0.0000 C   0  0
    9.7079  -25.6346    0.0000 C   0  0
    8.9924  -26.0461    0.0000 C   0  0
    8.9941  -26.8748    0.0000 C   0  0
    9.7074  -27.2840    0.0000 N   0  0
   11.1277  -24.8080    0.0000 C   0  0
   11.8404  -24.3925    0.0000 C   0  0
   11.8369  -23.5675    0.0000 O   0  0
   12.5566  -24.8019    0.0000 N   0  0
   13.2696  -24.3861    0.0000 C   0  0
   14.0553  -24.6429    0.0000 C   0  0
   14.5404  -23.9756    0.0000 C   0  0
   14.0557  -23.3080    0.0000 C   0  0
   13.2710  -23.5628    0.0000 S   0  0
   14.3094  -25.4278    0.0000 C   0  0
   13.8233  -26.0929    0.0000 N   0  0
   14.3075  -26.7608    0.0000 C   0  0
   15.0925  -26.5067    0.0000 N   0  0
   15.0932  -25.6817    0.0000 N   0  0
   12.5596  -25.6270    0.0000 O   0  0
   15.3622  -23.9749    0.0000 C   0  0
   16.1872  -23.9752    0.0000 N   0  0
 12 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 16 20  1  0
 20 21  2  0
  9 10  1  0
 10  5  2  0
  1  2  1  0
  4 11  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
  5  1  1  0
  3 25  2  0
 11 12  1  0
  5  6  1  0
 26 27  3  0
 17 26  1  0
M  END

><pIC50 value against TTDC00102>
8.30102999566398

><pIC50 value against TTDR00928>
8.22184874961636

$$$$

  SciTegic11081110012D

 25 27  0  0  0  0            999 V2000
    4.7611   -8.7125    0.0000 C   0  0
    4.7599   -9.5398    0.0000 C   0  0
    5.4747   -9.9527    0.0000 C   0  0
    6.1912   -9.5394    0.0000 C   0  0
    6.1883   -8.7088    0.0000 C   0  0
    5.4729   -8.2997    0.0000 C   0  0
    5.4705   -7.4747    0.0000 N   0  0
    6.1856   -7.0608    0.0000 C   0  0
    6.1851   -6.2394    0.0000 C   0  0
    5.4712   -5.8251    0.0000 N   0  0
    4.7562   -6.2385    0.0000 C   0  0
    4.7550   -7.0662    0.0000 C   0  0
    6.9012   -8.2936    0.0000 N   0  0
    7.6172   -8.7034    0.0000 C   0  0
    8.3302   -8.2883    0.0000 C   0  0
    7.6204   -9.5284    0.0000 O   0  0
    9.0867   -8.6258    0.0000 S   0  0
    9.6365   -8.0106    0.0000 C   0  0
    9.2212   -7.2977    0.0000 N   0  0
    8.4150   -7.4723    0.0000 C   0  0
   10.4573   -8.0938    0.0000 Br  0  0
    5.4719   -5.0001    0.0000 C   0  0
    4.0465   -8.3001    0.0000 Cl  0  0
    6.1867   -4.5882    0.0000 C   0  0
    6.1874   -3.7632    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
 10 22  1  0
  8  9  1  0
  1 23  1  0
  9 10  1  0
 22 24  1  0
 10 11  1  0
 24 25  2  0
M  END

><pIC50 value against TTDC00102>
6.48148606012211

><pIC50 value against TTDR00928>
6.50863830616573

$$$$

  SciTegic01161211242D

 33 37  0  0  0  0            999 V2000
   -4.1802  -12.6416    0.0000 C   0  0
   -4.1802  -13.4711    0.0000 C   0  0
   -3.4657  -13.8836    0.0000 N   0  0
   -2.7466  -13.4711    0.0000 C   0  0
   -2.7466  -12.6416    0.0000 N   0  0
   -3.4657  -12.2244    0.0000 C   0  0
   -2.0327  -13.8846    0.0000 N   0  0
   -1.3177  -13.4731    0.0000 C   0  0
   -0.6068  -13.8906    0.0000 C   0  0
    0.1078  -13.4798    0.0000 C   0  0
    0.1093  -12.6539    0.0000 C   0  0
   -0.6095  -12.2405    0.0000 C   0  0
   -1.3213  -12.6538    0.0000 C   0  0
   -3.4649  -11.4029    0.0000 C   0  0
   -2.7493  -10.9900    0.0000 C   0  0
   -2.7500  -10.1658    0.0000 C   0  0
   -3.4657   -9.7534    0.0000 C   0  0
   -4.1820  -10.1714    0.0000 C   0  0
   -4.1777  -10.9942    0.0000 C   0  0
    0.8213  -12.2373    0.0000 N   0  0
    1.4897  -12.7210    0.0000 C   0  0
    2.1562  -12.2348    0.0000 N   0  0
    1.8998  -11.4505    0.0000 C   0  0
    1.0748  -11.4522    0.0000 N   0  0
   -4.8986   -9.7624    0.0000 N   0  0
   -4.8993   -8.9402    0.0000 C   0  0
   -5.6117   -8.5313    0.0000 C   0  0
   -6.3267   -8.9438    0.0000 O   0  0
   -6.3246   -9.7697    0.0000 C   0  0
   -5.6076  -10.1833    0.0000 C   0  0
    2.3834  -10.7821    0.0000 C   0  0
   -2.0360   -9.7526    0.0000 C   0  0
   -1.3169   -9.3403    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  6 14  1  0
 20 21  1  0
  2  3  2  0
  9 10  1  0
  3  4  1  0
 10 11  2  0
  4  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 20  1  0
 11 12  1  0
 18 25  1  0
 25 26  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
  4  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 23 31  1  0
  1  2  1  0
 16 32  1  0
 15 16  1  0
 32 33  3  0
M  END

><pIC50 value against TTDC00102>
7.26760624017703

><pIC50 value against TTDR00928>
7.10237290870956

$$$$

          11280715492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.7375   -0.0792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2583   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3375   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.7458    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2417    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9542    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3792    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1417   -3.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9542   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000    1.5708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4542   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5833   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  8 15  1  0     0  0
  9  5  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14 22  1  0     0  0
 15  9  2  0     0  0
 16  7  2  0     0  0
 17 13  2  0     0  0
 18 31  1  0     0  0
 19  7  1  0     0  0
 20 12  2  0     0  0
 21 17  1  0     0  0
 22 23  1  0     0  0
 23 30  1  0     0  0
 24  6  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
 29 13  1  0     0  0
 30 19  1  0     0  0
 31 26  1  0     0  0
 32 25  1  0     0  0
 33 17  1  0     0  0
 34 29  2  0     0  0
 35 34  1  0     0  0
  5  3  1  0     0  0
 15 20  1  0     0  0
 27 11  2  0     0  0
 35 33  2  0     0  0
 18 32  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.64206515299955

><pIC50 value against TTDR00928>
8.46852108295774

$$$$

  SciTegic04301217312D

 32 36  0  0  0  0            999 V2000
    0.9694   -0.7291    0.0000 C   0  0
    0.9682   -1.5565    0.0000 C   0  0
    1.6831   -1.9694    0.0000 C   0  0
    2.3995   -1.5560    0.0000 C   0  0
    2.3966   -0.7255    0.0000 C   0  0
    1.6813   -0.3164    0.0000 C   0  0
    0.2534   -1.9684    0.0000 N   0  0
    0.2548   -0.3168    0.0000 F   0  0
   -0.4607   -1.5554    0.0000 C   0  0
   -0.5428   -0.7365    0.0000 N   0  0
   -1.2111   -1.8920    0.0000 N   0  0
   -1.7628   -1.2785    0.0000 C   0  0
   -1.3490   -0.5689    0.0000 C   0  0
   -1.7566    0.1421    0.0000 C   0  0
   -2.5777    0.1447    0.0000 N   0  0
   -2.9896   -0.5696    0.0000 C   0  0
   -2.5797   -1.2777    0.0000 N   0  0
   -1.2132   -2.7148    0.0000 C   0  0
   -1.8824   -3.1974    0.0000 C   0  0
   -1.6302   -3.9829    0.0000 C   0  0
   -0.8052   -3.9859    0.0000 C   0  0
   -0.5476   -3.2021    0.0000 C   0  0
   -3.8146   -0.5703    0.0000 N   0  0
   -4.2265   -1.2851    0.0000 C   0  0
   -5.0508   -1.2804    0.0000 C   0  0
   -5.4626   -1.9944    0.0000 C   0  0
   -5.0495   -2.7095    0.0000 C   0  0
   -4.2202   -2.7061    0.0000 C   0  0
   -3.8121   -1.9916    0.0000 C   0  0
   -5.4604   -3.4249    0.0000 O   0  0
   -6.2896   -3.4267    0.0000 C   0  0
    3.1096   -0.3103    0.0000 F   0  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
  9 10  2  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 11 18  1  0
 10 13  1  0
 16 23  1  0
 12 11  1  0
 23 24  1  0
 11  9  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 12 13  2  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
 13 14  1  0
 27 30  1  0
  2  7  1  0
 30 31  1  0
 14 15  2  0
  5 32  1  0
M  END

><pIC50 value against TTDC00102>
5.60205999132796

><pIC50 value against TTDR00928>
6.85387196432176

$$$$

  SciTegic01161211253D

 26 27  0  0  0  0            999 V2000
    7.9275   -8.0024    0.0000 C   0  0
    7.9262   -8.8299    0.0000 C   0  0
    8.6392   -9.2428    0.0000 C   0  0
    9.3584   -8.8295    0.0000 C   0  0
    9.3554   -7.9983    0.0000 C   0  0
    8.6372   -7.5896    0.0000 C   0  0
    7.2127   -7.5904    0.0000 S   0  0
    6.4945   -7.1774    0.0000 C   0  0
    7.6243   -6.8755    0.0000 O   0  0
    6.8041   -8.3072    0.0000 O   0  0
   10.0733   -9.2413    0.0000 C   0  0
   10.7874   -8.8281    0.0000 N   0  0
   11.5022   -9.2400    0.0000 C   0  0
   12.2163   -8.8268    0.0000 C   0  0
   11.5030  -10.0650    0.0000 O   0  0
   12.9267   -9.2413    0.0000 N   0  0
   13.6403   -8.8288    0.0000 C   0  0
   13.6400   -8.0029    0.0000 C   0  0
   12.9201   -7.5913    0.0000 C   0  0
   12.2095   -8.0061    0.0000 C   0  0
   12.9165   -6.7663    0.0000 N   0  0
   14.3535   -7.5889    0.0000 C   0  0
   15.0607   -7.1683    0.0000 N   0  0
   14.3534   -9.2400    0.0000 C   0  0
   15.0676   -8.8270    0.0000 C   0  0
   15.7823   -9.2390    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00102>
7.319

><pIC50 value against TTDR00928>
6.05060999335509

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
   10.1647   -8.8203    0.0000 C   0  0
   10.9586   -9.0447    0.0000 C   0  0
   11.4190   -8.3600    0.0000 S   0  0
   10.9074   -7.7095    0.0000 C   0  0
   10.1350   -7.9970    0.0000 C   0  0
    9.4564   -9.2443    0.0000 N   0  0
   11.2457   -9.8208    0.0000 C   0  0
   10.7170  -10.4542    0.0000 O   0  0
   12.0585   -9.9620    0.0000 O   0  0
   11.0011  -11.2287    0.0000 C   0  0
    8.7355   -8.8433    0.0000 C   0  0
    8.0276   -9.2671    0.0000 C   0  0
    8.7223   -8.0184    0.0000 O   0  0
    7.3063   -8.8663    0.0000 C   0  0
    7.2977   -8.0437    0.0000 C   0  0
    6.5772   -7.6430    0.0000 C   0  0
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    5.8847   -8.8967    0.0000 C   0  0
    5.8686   -8.0699    0.0000 C   0  0
    5.1457   -7.6722    0.0000 C   0  0
    4.4384   -8.1001    0.0000 C   0  0
    4.4585   -8.9300    0.0000 C   0  0
    5.1819   -9.3240    0.0000 C   0  0
  1  2  2  0
 11 12  1  0
  1  6  1  0
 11 13  2  0
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  2  3  1  0
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  2  7  1  0
 18 19  1  0
  4  5  2  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
  5  1  1  0
 21 22  1  0
  6 11  1  0
 22 23  2  0
 23 18  1  0
M  END

><pIC50 value against TTDC00102>
6.22184874961636

><pIC50 value against TTDR00928>
5.4089353929735

$$$$

  SciTegic04151115542D

 29 33  0  0  0  0            999 V2000
   10.6861  -13.8791    0.0000 C   0  0
   10.6849  -14.7065    0.0000 C   0  0
   11.3997  -15.1194    0.0000 C   0  0
   11.3979  -13.4664    0.0000 C   0  0
   12.1133  -13.8755    0.0000 C   0  0
   12.1141  -14.7023    0.0000 C   0  0
   12.8294  -15.1133    0.0000 C   0  0
   13.5444  -14.6985    0.0000 C   0  0
   13.5396  -13.8686    0.0000 C   0  0
   12.8237  -13.4613    0.0000 C   0  0
   14.2647  -15.1054    0.0000 N   0  0
   14.3541  -15.9255    0.0000 C   0  0
   15.1618  -16.0939    0.0000 N   0  0
   15.5715  -15.3778    0.0000 N   0  0
   15.0170  -14.7670    0.0000 C   0  0
   13.7432  -16.4799    0.0000 O   0  0
   15.1854  -13.9593    0.0000 C   0  0
   15.9706  -13.7058    0.0000 C   0  0
   16.1391  -12.8990    0.0000 C   0  0
   15.5235  -12.3485    0.0000 N   0  0
   14.7366  -12.6103    0.0000 C   0  0
   14.5718  -13.4166    0.0000 C   0  0
   16.9228  -12.6413    0.0000 N   0  0
   17.5378  -13.1912    0.0000 C   0  0
   17.3666  -13.9956    0.0000 C   0  0
   17.9808  -14.5452    0.0000 C   0  0
   18.7655  -14.2877    0.0000 C   0  0
   18.9325  -13.4754    0.0000 C   0  0
   18.3170  -12.9293    0.0000 N   0  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
  3  6  2  0
 26 27  2  0
  6  7  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDC00102>
5.65757731917779

><pIC50 value against TTDR00928>
7.39794000867204

$$$$

  SciTegic01161211233D

 30 32  0  0  0  0            999 V2000
    8.5188   -3.4420    0.0000 C   0  0
    8.5174   -4.2696    0.0000 C   0  0
    9.2305   -4.6825    0.0000 C   0  0
    9.9497   -4.2691    0.0000 C   0  0
    9.9467   -3.4380    0.0000 C   0  0
    9.2285   -3.0293    0.0000 C   0  0
    7.8040   -3.0301    0.0000 S   0  0
    7.0858   -2.6171    0.0000 C   0  0
    8.2156   -2.3151    0.0000 O   0  0
    7.3953   -3.7468    0.0000 O   0  0
   10.6646   -4.6809    0.0000 C   0  0
   11.3787   -4.2677    0.0000 N   0  0
   12.0935   -4.6796    0.0000 C   0  0
   12.8076   -4.2664    0.0000 C   0  0
   12.0943   -5.5046    0.0000 O   0  0
   13.5180   -4.6810    0.0000 N   0  0
   14.2316   -4.2685    0.0000 C   0  0
   14.2313   -3.4426    0.0000 C   0  0
   13.5114   -3.0309    0.0000 C   0  0
   12.8008   -3.4457    0.0000 C   0  0
   13.5078   -2.2059    0.0000 N   0  0
   14.9448   -3.0285    0.0000 C   0  0
   15.6520   -2.6079    0.0000 N   0  0
   14.9462   -4.6807    0.0000 O   0  0
   15.6605   -4.2678    0.0000 C   0  0
   16.3751   -4.6801    0.0000 C   0  0
   16.4619   -5.4968    0.0000 C   0  0
   17.2690   -5.6679    0.0000 C   0  0
   17.6811   -4.9533    0.0000 C   0  0
   17.1288   -4.3406    0.0000 C   0  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 26 27  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 26  1  0
M  END

><pIC50 value against TTDC00102>
6.409

><pIC50 value against TTDR00928>
6.30980391997149

$$$$

  SciTegic07061118172D

 35 40  0  0  0  0            999 V2000
    7.8413    0.4855    0.0000 C   0  0
    7.8413   -0.3435    0.0000 C   0  0
    9.2738    0.4855    0.0000 C   0  0
    8.5554    0.9023    0.0000 C   0  0
    9.2738   -0.3435    0.0000 C   0  0
    8.5556   -0.7562    0.0000 C   0  0
    8.5538   -1.5801    0.0000 C   0  0
    9.2687   -1.9974    0.0000 N   0  0
    9.9870   -1.5848    0.0000 C   0  0
    9.9904   -0.7546    0.0000 N   0  0
   10.6997   -1.9992    0.0000 N   0  0
   11.4150   -1.5892    0.0000 C   0  0
   12.1294   -2.0029    0.0000 C   0  0
   12.8424   -1.5964    0.0000 C   0  0
   12.8493   -0.7717    0.0000 C   0  0
   12.1368   -0.3551    0.0000 C   0  0
   11.4174   -0.7631    0.0000 C   0  0
   13.5664   -0.3639    0.0000 N   0  0
   14.3481   -0.6124    0.0000 N   0  0
   14.8305    0.0561    0.0000 C   0  0
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   13.5606    0.4642    0.0000 C   0  0
   15.6550    0.0588    0.0000 N   0  0
   16.0641   -0.6572    0.0000 C   0  0
   16.8849   -0.6566    0.0000 C   0  0
   17.2987    0.0569    0.0000 O   0  0
   16.8854    0.7715    0.0000 C   0  0
   16.0584    0.7724    0.0000 C   0  0
    9.9882    0.8970    0.0000 C   0  0
   10.7013    0.4824    0.0000 C   0  0
   11.4153    0.8931    0.0000 C   0  0
   11.4165    1.7185    0.0000 C   0  0
   10.6979    2.1312    0.0000 N   0  0
    9.9870    1.7181    0.0000 C   0  0
   12.1303    2.1309    0.0000 C   0  0
 15 16  1  0
 16 17  2  0
  5 10  2  0
 15 18  1  0
 18 19  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  5  6  1  0
 20 23  1  0
 23 24  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
  1  2  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  4  1  0
  3 29  1  0
  2  6  1  0
 29 30  2  0
  5  3  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 12 17  1  0
 32 33  1  0
 13 14  1  0
 33 34  2  0
 34 29  1  0
 14 15  2  0
 32 35  1  0
M  END

><pIC50 value against TTDC00102>
7.69897000433602

><pIC50 value against TTDR00928>
7.52287874528034

$$$$

  SciTegic04151115542D

 35 40  0  0  0  0            999 V2000
    5.0357    0.9333    0.0000 C   0  0
    5.0345    0.1060    0.0000 C   0  0
    5.7492   -0.3069    0.0000 C   0  0
    5.7474    1.3460    0.0000 C   0  0
    6.4628    0.9369    0.0000 C   0  0
    6.4636    0.1102    0.0000 C   0  0
    7.1788   -0.3008    0.0000 C   0  0
    7.8937    0.1140    0.0000 C   0  0
    7.8889    0.9438    0.0000 C   0  0
    7.1731    1.3511    0.0000 C   0  0
    8.6140   -0.2929    0.0000 N   0  0
    8.7034   -1.1129    0.0000 C   0  0
    9.5110   -1.2813    0.0000 N   0  0
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    9.3662    0.0455    0.0000 C   0  0
    8.0925   -1.6673    0.0000 O   0  0
    9.5346    0.8531    0.0000 C   0  0
   10.3197    1.1066    0.0000 C   0  0
   10.4882    1.9133    0.0000 C   0  0
    9.8727    2.4638    0.0000 N   0  0
    9.0858    2.2020    0.0000 C   0  0
    8.9211    1.3958    0.0000 C   0  0
   11.2719    2.1710    0.0000 N   0  0
   11.8868    1.6212    0.0000 C   0  0
   11.7165    0.8171    0.0000 C   0  0
   12.3275    0.2683    0.0000 C   0  0
   13.1127    0.5220    0.0000 C   0  0
   13.2836    1.3300    0.0000 C   0  0
   12.6691    1.8843    0.0000 C   0  0
    9.8494   -2.0336    0.0000 C   0  0
    9.3650   -2.7020    0.0000 C   0  0
    9.7002   -3.4518    0.0000 C   0  0
   10.5208   -3.5391    0.0000 O   0  0
   11.0053   -2.8702    0.0000 C   0  0
   10.6691   -2.1140    0.0000 C   0  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
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  5  6  1  0
  3  6  2  0
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 12 13  1  0
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 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 13 30  1  0
 30 31  1  0
 14 15  2  0
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  1  2  2  0
 12 16  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00102>
6.3767507096021

><pIC50 value against TTDR00928>
7.79588001734407

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
   21.1130    1.8815    0.0000 C   0  0
   20.4027    1.4545    0.0000 N   0  0
   19.6802    1.8583    0.0000 C   0  0
   18.9708    1.4319    0.0000 C   0  0
   19.6672    2.6843    0.0000 O   0  0
   18.2480    1.8354    0.0000 C   0  0
   18.2394    2.6591    0.0000 C   0  0
   17.5174    3.0583    0.0000 C   0  0
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   16.8316    1.8072    0.0000 C   0  0
   21.9075    1.6565    0.0000 C   0  0
   22.3717    2.3425    0.0000 S   0  0
   21.8627    2.9960    0.0000 C   0  0
   21.0840    2.7137    0.0000 C   0  0
   16.0911    3.0320    0.0000 O   0  0
   15.3877    2.6067    0.0000 C   0  0
   22.3099    0.9429    0.0000 C   0  0
   21.8869    0.2367    0.0000 C   0  0
   22.2867   -0.4805    0.0000 N   0  0
   23.1095   -0.4930    0.0000 C   0  0
   23.5308    0.2178    0.0000 C   0  0
   23.1284    0.9322    0.0000 N   0  0
  1 12  2  0
  4  6  1  0
  1  2  1  0
  6  7  2  0
  3  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  7  8  1  0
  9 16  1  0
 16 17  1  0
  8  9  2  0
  9 11  1  0
 18 19  2  0
 10  6  1  0
 19 20  1  0
  3  5  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
 12 18  1  0
M  END

><pIC50 value against TTDC00102>
5.95860731484178

><pIC50 value against TTDR00928>
5.82390874094432

$$$$

          08180812482D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -3.4473   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4484   -2.0398    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7336   -2.4527    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7354   -0.7997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0200   -1.2088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0193   -2.0357    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3040   -2.4466    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5889   -2.0319    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5937   -1.2019    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3096   -0.7947    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3032   -3.2683    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0185   -3.6817    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0171   -4.5059    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3012   -4.9178    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5853   -4.4993    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5901   -3.6765    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3140    0.0303    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1632   -2.4518    0.0000 Br  0  0  0  0  0  0           0  0  0
    0.1182   -0.7851    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1271   -2.4416    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1132    0.0399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8258    0.4539    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8227    1.2753    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1076    1.6873    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6062    1.2717    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6048    0.4441    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8400   -2.0263    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1304   -3.2666    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5561   -2.4360    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1057    2.5123    0.0000 S   0  0  3  0  0  0           0  0  0
    0.9292    2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208    2.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1068    3.3373    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7 11  1  0     0  0
  7  8  2  0     0  0
 10 17  2  0     0  0
  5  4  2  0     0  0
  2 18  1  0     0  0
  8  9  1  0     0  0
  9 19  1  0     0  0
  4  1  1  0     0  0
  8 20  1  0     0  0
  9 10  1  0     0  0
 19 21  1  0     0  0
 21 22  1  0     0  0
 10  5  1  0     0  0
  2  3  1  0     0  0
 11 12  2  0     0  0
  5  6  1  0     0  0
 21 26  2  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 20 27  1  0     0  0
  3  6  2  0     0  0
 20 28  2  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 24 30  1  0     0  0
 14 15  1  0     0  0
 30 31  2  0     0  0
  1  2  2  0     0  0
 30 32  2  0     0  0
 15 16  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.52287874528034

><pIC50 value against TTDR00928>
7.52287874528034

$$$$

  SciTegic07061118172D

 33 38  0  0  0  0            999 V2000
   -5.1778  -12.0860    0.0000 C   0  0
   -5.1778  -12.9147    0.0000 C   0  0
   -3.7459  -12.0860    0.0000 C   0  0
   -4.4641  -11.6694    0.0000 C   0  0
   -3.7459  -12.9147    0.0000 C   0  0
   -4.4638  -13.3271    0.0000 C   0  0
   -4.4656  -14.1505    0.0000 C   0  0
   -3.7511  -14.5677    0.0000 N   0  0
   -3.0331  -14.1552    0.0000 C   0  0
   -3.0296  -13.3256    0.0000 N   0  0
   -2.3207  -14.5696    0.0000 N   0  0
   -1.6058  -14.1597    0.0000 C   0  0
   -0.8918  -14.5732    0.0000 C   0  0
   -0.1790  -14.1669    0.0000 C   0  0
   -0.1722  -13.3425    0.0000 C   0  0
   -0.8844  -12.9261    0.0000 C   0  0
   -1.6034  -13.3340    0.0000 C   0  0
    0.5446  -12.9350    0.0000 N   0  0
    1.3259  -13.1834    0.0000 N   0  0
    1.8082  -12.5152    0.0000 C   0  0
    1.3215  -11.8500    0.0000 N   0  0
    0.5388  -12.1073    0.0000 C   0  0
    2.6322  -12.5125    0.0000 N   0  0
    3.0411  -13.2282    0.0000 C   0  0
    3.8616  -13.2275    0.0000 C   0  0
    4.2751  -12.5144    0.0000 O   0  0
    3.8620  -11.8002    0.0000 C   0  0
    3.0353  -11.7992    0.0000 C   0  0
   -3.0317  -11.6741    0.0000 C   0  0
   -2.2337  -11.8839    0.0000 S   0  0
   -1.7876  -11.1910    0.0000 C   0  0
   -2.3088  -10.5526    0.0000 C   0  0
   -3.0768  -10.8510    0.0000 N   0  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 10  2  0
 15 18  1  0
 18 19  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  5  6  1  0
 20 23  1  0
 23 24  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
  1  2  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  4  1  0
  3 29  1  0
 29 30  1  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
 12 17  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  2  0
M  END

><pIC50 value against TTDC00102>
7.52287874528034

><pIC50 value against TTDR00928>
8.15490195998574

$$$$

  SciTegic12011114592D

 26 29  0  0  0  0            999 V2000
   11.0997   -0.8819    0.0000 C   0  0
   11.8162   -0.4685    0.0000 C   0  0
   11.8133    0.3620    0.0000 C   0  0
   11.0979    0.7711    0.0000 C   0  0
   10.3849   -0.4690    0.0000 C   0  0
   10.3872    0.3566    0.0000 C   0  0
    9.6745    0.7695    0.0000 C   0  0
    8.9591    0.3581    0.0000 C   0  0
    8.9608   -0.4706    0.0000 N   0  0
    9.6740   -0.8799    0.0000 C   0  0
   11.0944    1.5961    0.0000 C   0  0
   11.8071    2.0117    0.0000 C   0  0
   11.8036    2.8367    0.0000 O   0  0
   12.5233    1.6022    0.0000 N   0  0
   13.2363    2.0181    0.0000 C   0  0
   14.0220    1.7612    0.0000 C   0  0
   14.5071    2.4285    0.0000 C   0  0
   14.0223    3.0962    0.0000 C   0  0
   13.2377    2.8413    0.0000 S   0  0
   15.3321    2.4283    0.0000 Br  0  0
   14.2761    0.9763    0.0000 C   0  0
   13.7900    0.3113    0.0000 N   0  0
   14.2742   -0.3567    0.0000 C   0  0
   15.0592   -0.1025    0.0000 N   0  0
   15.0599    0.7224    0.0000 N   0  0
   11.0995   -1.7069    0.0000 F   0  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  2  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  1 26  1  0
M  END

><pIC50 value against TTDC00102>
7.79588001734407

><pIC50 value against TTDR00928>
7.61978875828839

$$$$

  SciTegic12011114592D

 26 29  0  0  0  0            999 V2000
   10.9111   -7.5520    0.0000 C   0  0
   11.6276   -7.1387    0.0000 C   0  0
   11.6247   -6.3082    0.0000 C   0  0
   10.9093   -5.8991    0.0000 N   0  0
   10.1964   -7.1391    0.0000 C   0  0
   10.1987   -6.3137    0.0000 C   0  0
    9.4861   -5.9007    0.0000 C   0  0
    8.7708   -6.3121    0.0000 C   0  0
    8.7725   -7.1408    0.0000 C   0  0
    9.4856   -7.5500    0.0000 N   0  0
   10.9058   -5.0742    0.0000 C   0  0
   11.6185   -4.6587    0.0000 C   0  0
   11.6150   -3.8338    0.0000 O   0  0
   12.3346   -5.0681    0.0000 N   0  0
   13.0475   -4.6523    0.0000 C   0  0
   13.8332   -4.9091    0.0000 C   0  0
   14.3182   -4.2419    0.0000 C   0  0
   13.8335   -3.5744    0.0000 C   0  0
   13.0489   -3.8291    0.0000 S   0  0
   15.1431   -4.2421    0.0000 Br  0  0
   12.3375   -5.8930    0.0000 O   0  0
   14.0872   -5.6940    0.0000 C   0  0
   13.6049   -6.3616    0.0000 O   0  0
   14.0890   -7.0295    0.0000 C   0  0
   14.8740   -6.7754    0.0000 C   0  0
   14.8747   -5.9505    0.0000 N   0  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
  3 21  2  0
 10  5  2  0
 16 22  1  0
 22 23  1  0
  1  2  1  0
  4 11  1  0
  5  1  1  0
 11 12  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
M  END

><pIC50 value against TTDC00102>
8.15490195998574

><pIC50 value against TTDR00928>
8.22184874961636

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.3707  -18.1283    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3696  -18.9563    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0842  -19.3705    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8021  -18.9559    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7993  -18.1246    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0833  -17.7151    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8499  -20.1623    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8844  -21.4966    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3517  -20.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0925  -21.2623    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0747  -20.4376    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3527  -20.0424    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6480  -20.4709    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6700  -21.2987    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3924  -21.6900    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5128  -17.7090    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2294  -18.1191    0.0000 C   0  0  3  0  0  0           0  0  0
    9.2299  -18.9467    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9424  -19.3567    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6585  -18.9447    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6573  -18.1180    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9402  -17.7034    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3735  -19.3576    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0901  -18.9469    0.0000 O   0  0  0  0  0  0           0  0  0
   11.3723  -20.1833    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6565  -20.5950    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6552  -21.4207    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1771  -20.7939    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6055  -21.4978    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4302  -21.4762    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8247  -20.7498    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3885  -20.0437    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5652  -20.0688    0.0000 C   0  0  0  0  0  0           0  0  0
  7 11  1  0     0  0
  5 16  1  0     0  0
  3  4  2  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 10  8  1  0     0  0
  8  9  1  0     0  0
  9  7  2  0     0  0
  4  5  1  0     0  0
 17 22  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  2  3  1  0     0  0
 20 23  1  0     0  0
 10 11  2  0     0  0
 23 24  2  0     0  0
  5  6  2  0     0  0
 23 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  2  0     0  0
  9 28  1  0     0  0
  1  2  2  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  3  7  1  0     0  0
 30 31  2  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 15 10  1  0     0  0
 32 33  2  0     0  0
 33 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.65757731917779

><pIC50 value against TTDR00928>
8.30102999566398

$$$$

  SciTegic04301217312D

 32 36  0  0  0  0            999 V2000
   11.7444    1.4417    0.0000 C   0  0
   11.7432    0.6143    0.0000 C   0  0
   12.4581    0.2015    0.0000 C   0  0
   13.1745    0.6148    0.0000 C   0  0
   13.1716    1.4453    0.0000 C   0  0
   12.4563    1.8545    0.0000 C   0  0
   11.0284    0.2024    0.0000 N   0  0
   11.0298    1.8540    0.0000 F   0  0
   10.3143    0.6155    0.0000 C   0  0
   10.2322    1.4343    0.0000 N   0  0
    9.5639    0.2789    0.0000 N   0  0
    9.0122    0.8923    0.0000 C   0  0
    9.4260    1.6019    0.0000 C   0  0
    9.0184    2.3129    0.0000 C   0  0
    8.1973    2.3155    0.0000 N   0  0
    7.7854    1.6012    0.0000 C   0  0
    8.1953    0.8932    0.0000 N   0  0
    9.5618   -0.5440    0.0000 C   0  0
    8.8926   -1.0266    0.0000 C   0  0
    9.1448   -1.8121    0.0000 C   0  0
    9.9698   -1.8150    0.0000 C   0  0
   10.2274   -1.0313    0.0000 C   0  0
    6.9604    1.6005    0.0000 N   0  0
    6.5485    0.8857    0.0000 C   0  0  2  0  0  0
    5.7245    0.8899    0.0000 C   0  0
    5.3127    0.1792    0.0000 C   0  0
    5.7223   -0.5374    0.0000 C   0  0  2  0  0  0
    6.5482   -0.5387    0.0000 C   0  0
    6.9646    0.1766    0.0000 C   0  0
    5.3077   -1.2506    0.0000 N   0  0
   12.4579   -0.6235    0.0000 F   0  0
   13.8846    1.8605    0.0000 F   0  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
  9 10  2  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 11 18  1  0
 10 13  1  0
 16 23  1  0
 12 11  1  0
 24 23  1  1
 24 25  1  0
 11  9  1  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 27 30  1  6
  2  7  1  0
  3 31  1  0
 14 15  2  0
  5 32  1  0
M  END

><pIC50 value against TTDC00102>
6.82390874094432

><pIC50 value against TTDR00928>
7.79588001734407

$$$$

  SciTegic12011114592D

 29 32  0  0  0  0            999 V2000
   -2.0210  -13.0768    0.0000 C   0  0
   -1.3046  -12.6636    0.0000 C   0  0
   -1.3074  -11.8330    0.0000 C   0  0
   -2.0228  -11.4239    0.0000 N   0  0
   -2.0263  -10.5990    0.0000 C   0  0
   -1.3136  -10.1834    0.0000 C   0  0
   -1.3172   -9.3586    0.0000 O   0  0
   -0.5975  -10.5929    0.0000 N   0  0
    0.1155  -10.1770    0.0000 C   0  0
    0.9010  -10.4339    0.0000 C   0  0
    1.3862   -9.7667    0.0000 C   0  0
    0.9014   -9.0991    0.0000 C   0  0
    0.1169   -9.3539    0.0000 S   0  0
    2.2112   -9.7669    0.0000 Br  0  0
    1.1551  -11.2188    0.0000 C   0  0
    0.6692  -11.8837    0.0000 N   0  0
    1.1533  -12.5517    0.0000 C   0  0
    1.9382  -12.2976    0.0000 N   0  0
    1.9390  -11.4726    0.0000 N   0  0
   -0.5946  -11.4178    0.0000 O   0  0
   -2.7383  -12.6658    0.0000 N   0  0
   -2.7334  -11.8385    0.0000 C   0  0
   -3.5188  -11.5781    0.0000 C   0  0
   -4.0090  -12.2447    0.0000 C   0  0
   -3.5266  -12.9168    0.0000 N   0  0
   -4.8339  -12.2399    0.0000 C   0  0
   -5.2423  -11.5230    0.0000 F   0  0
   -5.2506  -12.9518    0.0000 F   0  0
   -5.6621  -12.2367    0.0000 F   0  0
  5  6  1  0
 11 14  1  0
  2  3  1  0
 10 15  1  0
 15 16  2  0
  6  7  2  0
  6  8  1  0
  3  4  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  8  9  1  0
  3 20  2  0
 21 22  1  0
  9 10  2  0
  4 22  1  0
  1  2  2  0
  4  5  1  0
 21  1  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 10 11  1  0
 24 26  1  0
 11 12  2  0
 26 27  1  0
 12 13  1  0
 26 28  1  0
 13  9  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00102>
8.52287874528034

><pIC50 value against TTDR00928>
7.85387196432176

$$$$

  SciTegic01161211263D

 29 31  0  0  0  0            999 V2000
   -4.3189    2.0717    0.0000 C   0  0
   -4.3202    1.2441    0.0000 C   0  0
   -3.6072    0.8311    0.0000 C   0  0
   -2.8880    1.2446    0.0000 C   0  0
   -2.8911    2.0756    0.0000 C   0  0
   -3.6092    2.4844    0.0000 C   0  0
   -5.0338    2.4835    0.0000 S   0  0
   -5.7519    2.8965    0.0000 C   0  0
   -4.6222    3.1985    0.0000 O   0  0
   -5.4423    1.7669    0.0000 O   0  0
   -2.1731    0.8328    0.0000 C   0  0
   -1.4591    1.2459    0.0000 N   0  0
   -0.7442    0.8341    0.0000 C   0  0
   -0.0301    1.2473    0.0000 C   0  0
   -0.7435    0.0091    0.0000 O   0  0
    0.6802    0.8327    0.0000 N   0  0
    1.3938    1.2452    0.0000 C   0  0
    1.3934    2.0710    0.0000 C   0  0
    0.6736    2.4827    0.0000 C   0  0
   -0.0371    2.0679    0.0000 C   0  0
    0.6700    3.3077    0.0000 N   0  0
    2.1070    2.4852    0.0000 C   0  0
    2.8140    2.9058    0.0000 N   0  0
    2.1084    0.8330    0.0000 N   0  0
    2.8226    1.2458    0.0000 C   0  0
    3.5713    0.9088    0.0000 C   0  0
    4.1230    1.5221    0.0000 C   0  0
    3.7102    2.2364    0.0000 C   0  0
    2.9034    2.0644    0.0000 C   0  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
M  END

><pIC50 value against TTDC00102>
7.018

><pIC50 value against TTDR00928>
6.31875876262441

$$$$

  SciTegic01161211223D

 26 27  0  0  0  0            999 V2000
   -4.1127  -12.6315    0.0000 C   0  0
   -4.1141  -13.4591    0.0000 C   0  0
   -3.4010  -13.8719    0.0000 C   0  0
   -2.6818  -13.4585    0.0000 C   0  0
   -2.6850  -12.6275    0.0000 C   0  0
   -3.4030  -12.2186    0.0000 C   0  0
   -4.8276  -12.2195    0.0000 S   0  0
   -5.5458  -11.8065    0.0000 C   0  0
   -4.4160  -11.5046    0.0000 O   0  0
   -5.2361  -12.9363    0.0000 O   0  0
   -1.9669  -13.8704    0.0000 C   0  0
   -1.2529  -13.4572    0.0000 N   0  0
   -0.5380  -13.8690    0.0000 C   0  0
    0.1761  -13.4559    0.0000 C   0  0
   -0.5372  -14.6940    0.0000 O   0  0
    0.8865  -13.8704    0.0000 N   0  0
    1.6000  -13.4580    0.0000 C   0  0
    1.5997  -12.6320    0.0000 C   0  0
    0.8799  -12.2204    0.0000 C   0  0
    0.1692  -12.6352    0.0000 C   0  0
    0.8762  -11.3954    0.0000 N   0  0
    2.3133  -12.2180    0.0000 C   0  0
    3.0203  -11.7973    0.0000 N   0  0
    2.3132  -13.8690    0.0000 C   0  0
    3.0274  -13.4561    0.0000 C   0  0
    3.0268  -12.6311    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
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  2  3  1  0
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 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00102>
6.824

><pIC50 value against TTDR00928>
5.25963731050576

$$$$

  SciTegic02211115552D

 24 26  0  0  0  0            999 V2000
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  2  3  1  0
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 22 24  1  0
M  END

><pIC50 value against TTDC00102>
5.19382002601611

><pIC50 value against TTDR00928>
5.18708664335715

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
    4.0089   -2.7208    0.0000 C   0  0
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    0.4420   -3.1359    0.0000 C   0  0
   -0.2608   -2.7060    0.0000 C   0  0
   -0.2357   -1.8834    0.0000 C   0  0
    0.4887   -1.4886    0.0000 C   0  0
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  1  2  2  0
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 20 21  2  0
 21 22  1  0
 22 23  2  0
 14 23  1  0
 18 23  1  0
 19 12  1  0
M  END

><pIC50 value against TTDC00102>
6.52287874528034

><pIC50 value against TTDR00928>
6.21467016498923

$$$$

  SciTegic11081110012D

 26 28  0  0  0  0            999 V2000
   13.2444  -24.7000    0.0000 C   0  0
   13.2432  -25.5273    0.0000 C   0  0
   13.9581  -25.9402    0.0000 C   0  0
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   14.6716  -24.6963    0.0000 C   0  0
   13.9563  -24.2872    0.0000 C   0  0
   13.9538  -23.4622    0.0000 N   0  0
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   14.6684  -22.2269    0.0000 C   0  0
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   18.9562  -24.6846    0.0000 Br  0  0
  6  1  1  0
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 23 24  1  0
 10 11  1  0
 24 25  2  0
 25 15  1  0
 11 12  1  0
 22 26  1  0
M  END

><pIC50 value against TTDC00102>
5.14874165128093

><pIC50 value against TTDR00928>
5.19382002601611

$$$$

  SciTegic04301217312D

 33 37  0  0  0  0            999 V2000
    9.8383  -18.0194    0.0000 C   0  0
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   10.5510  -17.6062    0.0000 C   0  0
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    8.4067  -18.8465    0.0000 C   0  0
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    7.6533  -20.0072    0.0000 C   0  0  2  0  0  0
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    4.6368  -18.5760    0.0000 C   0  0
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    8.3601  -21.2405    0.0000 C   0  0
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    7.6386  -22.4751    0.0000 O   0  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
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 30 33  1  1
M  END

><pIC50 value against TTDC00102>
6.79588001734407

><pIC50 value against TTDR00928>
7.76955107862173

$$$$

  SciTegic04301217312D

 30 34  0  0  0  0            999 V2000
    0.2652   -8.8291    0.0000 C   0  0
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   -0.4507  -10.0684    0.0000 N   0  0
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   -4.9309  -10.8095    0.0000 C   0  0
   -4.5146  -10.0942    0.0000 C   0  0
   -6.1785  -11.5215    0.0000 O   0  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
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  1  8  1  0
 16 17  2  0
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 27 28  1  0
 28 29  1  0
 13 14  1  0
 27 30  1  1
M  END

><pIC50 value against TTDC00102>
7.1249387366083

><pIC50 value against TTDR00928>
7.92081875395237

$$$$

  SciTegic04301217312D

 33 37  0  0  0  0            999 V2000
    0.0444  -17.6281    0.0000 C   0  0
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M  END

><pIC50 value against TTDC00102>
5.58502665202918

><pIC50 value against TTDR00928>
6.61978875828839

$$$$

  SciTegic01161211242D

 30 34  0  0  0  0            999 V2000
   13.1315   -0.3346    0.0000 C   0  0
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   12.4124    3.3666    0.0000 C   0  0
   11.7000    3.7755    0.0000 C   0  0
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   10.9872    2.5371    0.0000 C   0  0
   11.7042    2.1236    0.0000 C   0  0
 14 15  2  0
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 10 11  2  0
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 21 22  2  0
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 25 30  1  0
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M  END

><pIC50 value against TTDC00102>
6.9100948885606

><pIC50 value against TTDR00928>
6.43770713554353

$$$$

  SciTegic02211115552D

 23 24  0  0  0  0            999 V2000
    0.3772   -9.2661    0.0000 C   0  0
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   -4.6408   -8.1134    0.0000 C   0  0
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   -5.3478   -8.5386    0.0000 F   0  0
   -5.3583   -7.7000    0.0000 F   0  0
  1  2  2  0
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 16 17  2  0
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 17 18  1  0
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 18 19  2  0
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 20 22  1  0
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M  END

><pIC50 value against TTDC00102>
5.69897000433602

><pIC50 value against TTDR00928>
5.16115090926275

$$$$

          11280715522D 1   1.00000     0.00000     0

 29 30  0     0  0            999 V2000
    1.7264  -14.8961    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7251  -15.7237    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4381  -16.1367    0.0000 N   0  0  0  0  0  0           0  0  0
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  1  2  2  0     0  0
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 12 14  2  0     0  0
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M  END

><pIC50 value against TTDC00102>
8.52287874528034

><pIC50 value against TTDR00928>
7.21467016498923

$$$$

  Mrv0541 04051115152D          

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  1  2  1  0  0  0  0
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M  END

><pIC50 value against TTDC00102>
5.89279003035213

><pIC50 value against TTDR00928>
6.62893213772826

$$$$

  SciTegic11081110012D

 27 30  0  0  0  0            999 V2000
   -2.7996  -18.9251    0.0000 C   0  0
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    0.8117  -21.7240    0.0000 O   0  0
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 22 23  1  0
 23 24  2  0
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 23 26  1  0
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M  END

><pIC50 value against TTDC00102>
6.34678748622466

><pIC50 value against TTDR00928>
6.20760831050175

$$$$

  SciTegic02271217242D

 27 29  0  0  0  0            999 V2000
   -3.5946  -22.1173    0.0000 C   0  0
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   -4.3095  -21.7048    0.0000 Cl  0  0
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 13  8  1  0
  1  2  2  0
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 14 15  1  0
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 11 24  1  0
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 24 25  1  0
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  1 26  1  0
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M  END

><pIC50 value against TTDC00102>
6.03151705144607

><pIC50 value against TTDR00928>
6.76955107862173

$$$$

  SciTegic06011109532D

 24 26  0  0  0  0            999 V2000
    5.0472  -16.7535    0.0000 C   0  0
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 10 12  1  0
  1  2  1  0
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 21 22  2  0
 10 11  2  0
 22 23  1  0
  2  3  2  0
 23 24  2  0
 24 19  1  0
M  END

><pIC50 value against TTDC00102>
7.50863830616573

><pIC50 value against TTDR00928>
7.20760831050175

$$$$

  SciTegic06011109532D

 24 25  0  0  0  0            999 V2000
    2.3374   -6.0317    0.0000 C   0  0
    2.3364   -6.8589    0.0000 C   0  0
    3.0507   -7.2717    0.0000 C   0  0
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    3.0490   -5.6190    0.0000 C   0  0
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 10 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  2  0
  1  2  2  0
  3  7  1  0
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 14 15  1  0
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 18 19  2  0
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 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
  5  6  2  0
 23 24  3  0
 15 23  1  0
M  END

><pIC50 value against TTDC00102>
5.97881070093006

><pIC50 value against TTDR00928>
5.51999305704285

$$$$

  SciTegic01161211263D

 28 30  0  0  0  0            999 V2000
   10.0463  -24.4597    0.0000 C   0  0
   10.0450  -25.2874    0.0000 C   0  0
   10.7581  -25.7003    0.0000 C   0  0
   11.4775  -25.2869    0.0000 C   0  0
   11.4744  -24.4557    0.0000 C   0  0
   10.7562  -24.0468    0.0000 C   0  0
    9.3315  -24.0477    0.0000 S   0  0
    8.6132  -23.6346    0.0000 C   0  0
    9.7432  -23.3327    0.0000 O   0  0
    8.9228  -24.7645    0.0000 O   0  0
   12.1925  -25.6988    0.0000 C   0  0
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   13.6216  -25.6975    0.0000 C   0  0
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   13.6223  -26.5226    0.0000 O   0  0
   15.0463  -25.6988    0.0000 N   0  0
   15.7599  -25.2863    0.0000 C   0  0
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   15.0397  -24.0486    0.0000 C   0  0
   14.3290  -24.4634    0.0000 C   0  0
   15.0360  -23.2235    0.0000 N   0  0
   16.4732  -24.0462    0.0000 C   0  0
   17.1805  -23.6255    0.0000 N   0  0
   16.4731  -25.6975    0.0000 C   0  0
   16.5594  -26.5129    0.0000 C   0  0
   17.3648  -26.6836    0.0000 S   0  0
   17.7760  -25.9703    0.0000 C   0  0
   17.2246  -25.3591    0.0000 C   0  0
 13 14  1  0
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 13 15  2  0
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 14 16  2  0
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 16 17  1  0
 17 18  2  0
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 18 19  1  0
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 19 20  2  0
 20 14  1  0
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 19 21  1  0
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 18 22  1  0
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 22 23  3  0
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 17 24  1  0
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 11 12  1  0
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 12 13  1  0
  1  2  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END

><pIC50 value against TTDC00102>
7.092

><pIC50 value against TTDR00928>
6.21467016498923

$$$$

  SciTegic11081110012D

 21 24  0  0  0  0            999 V2000
   11.6743  -17.0079    0.0000 C   0  0
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   12.3879  -18.2485    0.0000 C   0  0
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   13.1062  -17.0079    0.0000 C   0  0
   13.1027  -17.8364    0.0000 C   0  0
   13.8145  -18.2515    0.0000 C   0  0
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   14.5381  -17.0139    0.0000 C   0  0
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   15.2467  -18.2579    0.0000 C   0  0
   15.2556  -19.0821    0.0000 C   0  0
   16.0420  -19.3282    0.0000 C   0  0
   16.5192  -18.6562    0.0000 N   0  0
   16.0275  -17.9949    0.0000 N   0  0
   14.5414  -19.4905    0.0000 C   0  0
   13.8297  -19.0726    0.0000 C   0  0
   13.1142  -19.4799    0.0000 C   0  0
   13.1090  -20.3049    0.0000 N   0  0
   13.8254  -20.7208    0.0000 C   0  0
   14.5380  -20.3111    0.0000 C   0  0
  9 10  1  0
 11 12  2  0
  5  6  1  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
 12 13  1  0
 13 14  2  0
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  3  6  1  0
  5  4  1  0
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 17 18  2  0
  6  7  2  0
 18 19  1  0
  7  8  1  0
 19 20  2  0
  8  9  2  0
 20 21  1  0
 21 16  2  0
 12 16  1  0
M  END

><pIC50 value against TTDC00102>
5.14569395819892

><pIC50 value against TTDR00928>
6.61083391563547

$$$$

  SciTegic11081110012D

 28 31  0  0  0  0            999 V2000
    3.3486  -13.6500    0.0000 C   0  0
    3.3474  -14.4773    0.0000 C   0  0
    4.0622  -14.8902    0.0000 C   0  0
    4.7787  -14.4769    0.0000 C   0  0
    4.7758  -13.6463    0.0000 C   0  0
    4.0604  -13.2372    0.0000 C   0  0
    4.0580  -12.4122    0.0000 N   0  0
    4.7731  -11.9983    0.0000 C   0  0
    4.7726  -11.1769    0.0000 C   0  0
    4.0587  -10.7626    0.0000 N   0  0
    3.3437  -11.1760    0.0000 C   0  0
    3.3425  -12.0037    0.0000 C   0  0
    5.4887  -13.2311    0.0000 N   0  0
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    6.2079  -14.4659    0.0000 O   0  0
    7.6742  -13.5633    0.0000 O   0  0
    8.2240  -12.9481    0.0000 C   0  0
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    7.0025  -12.4098    0.0000 C   0  0
    9.0448  -13.0313    0.0000 Br  0  0
    2.6340  -13.2376    0.0000 Cl  0  0
    4.0594   -9.9376    0.0000 C   0  0
    4.7742   -9.5257    0.0000 C   0  0
    5.5245   -9.8596    0.0000 O   0  0
    6.0770   -9.2470    0.0000 C   0  0
    5.6651   -8.5321    0.0000 C   0  0
    4.8580   -8.7031    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
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  2  3  1  0
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  5  6  2  0
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  1 22  1  0
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  9 10  1  0
 23 24  1  0
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 11 12  1  0
  6  1  1  0
  5 13  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  2  0
M  END

><pIC50 value against TTDC00102>
6.56863623584101

><pIC50 value against TTDR00928>
6.60205999132796

$$$$

  SciTegic06011109532D

 23 25  0  0  0  0            999 V2000
   13.7060  -10.6823    0.0000 C   0  0
   14.4194  -10.2678    0.0000 C   0  0
   14.4170   -9.4428    0.0000 O   0  0
   15.1350  -10.6783    0.0000 N   0  0
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   16.5856  -10.4420    0.0000 C   0  0
   17.0686   -9.7731    0.0000 C   0  0
   16.5819   -9.1070    0.0000 C   0  0
   15.7979   -9.3642    0.0000 S   0  0
   16.8436  -11.2256    0.0000 C   0  0
   16.2938  -11.8408    0.0000 O   0  0
   17.6512  -11.3940    0.0000 O   0  0
   17.9091  -12.1777    0.0000 C   0  0
   17.8936   -9.7709    0.0000 C   0  0
   13.7083  -11.5073    0.0000 C   0  0
   13.7131  -13.1519    0.0000 C   0  0
   14.4288  -12.7329    0.0000 C   0  0
   14.4233  -11.9100    0.0000 C   0  0
   12.9969  -12.7404    0.0000 C   0  0
   12.9904  -11.9171    0.0000 C   0  0
   12.2053  -11.6689    0.0000 N   0  0
   11.7266  -12.3388    0.0000 C   0  0
   12.2158  -13.0010    0.0000 C   0  0
  2  3  2  0
 10 12  1  0
  1  2  1  0
 12 13  1  0
  2  4  1  0
  7 14  1  0
  1 15  1  0
 15 20  2  0
  6  7  1  0
 19 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
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 19 20  1  0
  9  5  1  0
  4  5  1  0
  6 10  1  0
  5  6  2  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
M  END

><pIC50 value against TTDC00102>
6.16367588429325

><pIC50 value against TTDR00928>
5.99139982823808

$$$$

  SciTegic06011109532D

 27 30  0  0  0  0            999 V2000
    4.8019    1.3585    0.0000 C   0  0
    5.5152    1.7730    0.0000 C   0  0
    5.5130    2.5980    0.0000 O   0  0
    6.2310    1.3624    0.0000 N   0  0
    6.8974    1.8493    0.0000 C   0  0
    7.6814    1.5988    0.0000 C   0  0
    8.1646    2.2676    0.0000 C   0  0
    7.6778    2.9338    0.0000 C   0  0
    6.8939    2.6765    0.0000 S   0  0
    8.9896    2.2699    0.0000 C   0  0
    4.8043    0.5334    0.0000 N   0  0
    7.9418    0.8143    0.0000 C   0  0
    7.4594    0.1450    0.0000 N   0  0
    7.9470   -0.5207    0.0000 C   0  0
    8.7307   -0.2627    0.0000 N   0  0
    8.7274    0.5623    0.0000 N   0  0
    4.8080   -1.1155    0.0000 C   0  0
    5.5232   -0.7023    0.0000 C   0  0
    5.5245    0.1254    0.0000 C   0  0
    4.0942   -0.7011    0.0000 C   0  0
    4.0937    0.1199    0.0000 C   0  0
    3.3864    0.5278    0.0000 C   0  0
    2.6750    0.1191    0.0000 C   0  0
    2.6754   -0.7020    0.0000 C   0  0
    3.3873   -1.1143    0.0000 C   0  0
    6.2377    0.5403    0.0000 O   0  0
    7.6951   -1.3063    0.0000 C   0  0
  6  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  6 12  1  0
 11 21  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 11 19  1  0
 20 17  1  0
 17 18  1  0
 18 19  1  0
 20 21  2  0
  4  5  1  0
  7 10  1  0
  5  6  2  0
  1 11  1  0
 12 13  2  0
  2  3  2  0
 20 25  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
  1  2  1  0
 19 26  2  0
  2  4  1  0
 14 27  1  0
M  END

><pIC50 value against TTDC00102>
7.82390874094432

><pIC50 value against TTDR00928>
7.60205999132796

$$$$

  SciTegic11081110012D

 25 27  0  0  0  0            999 V2000
   12.3152   -8.4625    0.0000 C   0  0
   12.3141   -9.2898    0.0000 C   0  0
   13.0289   -9.7027    0.0000 C   0  0
   13.7453   -9.2894    0.0000 C   0  0
   13.7425   -8.4588    0.0000 C   0  0
   13.0271   -8.0497    0.0000 C   0  0
   13.0246   -7.2247    0.0000 N   0  0
   13.7398   -6.8108    0.0000 C   0  0
   13.7393   -5.9894    0.0000 C   0  0
   13.0254   -5.5751    0.0000 N   0  0
   12.3103   -5.9885    0.0000 C   0  0
   12.3092   -6.8162    0.0000 C   0  0
   14.4554   -8.0436    0.0000 N   0  0
   15.1714   -8.4534    0.0000 C   0  0
   15.8843   -8.0383    0.0000 C   0  0
   15.1745   -9.2784    0.0000 O   0  0
   16.6409   -8.3758    0.0000 N   0  0
   17.1906   -7.7606    0.0000 C   0  0
   16.7754   -7.0477    0.0000 C   0  0
   15.9691   -7.2223    0.0000 S   0  0
   18.0114   -7.8438    0.0000 Br  0  0
   13.0261   -4.7501    0.0000 C   0  0
   11.6007   -8.0501    0.0000 Cl  0  0
   13.7409   -4.3382    0.0000 C   0  0
   13.7415   -3.5132    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
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  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
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  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
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 19 20  1  0
 20 15  1  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
 10 22  1  0
  8  9  1  0
  1 23  1  0
  9 10  1  0
 22 24  1  0
 10 11  1  0
 24 25  2  0
M  END

><pIC50 value against TTDC00102>
5.74472749489669

><pIC50 value against TTDR00928>
5.74472749489669

$$$$

  SciTegic02271217242D

 32 34  0  0  0  0            999 V2000
   12.2152   -7.2250    0.0000 C   0  0
   12.2141   -8.0523    0.0000 C   0  0
   12.9289   -8.4652    0.0000 N   0  0
   13.6453   -8.0519    0.0000 C   0  0
   13.6425   -7.2213    0.0000 C   0  0
   12.9271   -6.8122    0.0000 C   0  0
   14.3605   -8.4632    0.0000 O   0  0
   15.0743   -8.0496    0.0000 C   0  0
   15.7860   -8.4614    0.0000 C   0  0
   16.4994   -8.0485    0.0000 C   0  0
   16.4985   -7.2226    0.0000 C   0  0
   15.7784   -6.8114    0.0000 C   0  0
   15.0680   -7.2267    0.0000 C   0  0
   12.9246   -5.9872    0.0000 N   0  0
   13.6379   -5.5726    0.0000 C   0  0
   14.3514   -5.9853    0.0000 C   0  0
   15.0642   -5.5714    0.0000 C   0  0
   15.0622   -4.7455    0.0000 C   0  0
   14.3414   -4.3353    0.0000 C   0  0
   13.6316   -4.7516    0.0000 C   0  0
   12.9142   -4.3443    0.0000 C   0  0
   12.9083   -3.5193    0.0000 O   0  0
   12.2027   -4.7619    0.0000 N   0  0
   11.5007   -6.8126    0.0000 C   0  0
   11.5005   -5.9876    0.0000 F   0  0
   10.7863   -7.2253    0.0000 F   0  0
   10.9125   -6.2250    0.0000 F   0  0
   17.2118   -6.8080    0.0000 O   0  0
   17.9275   -7.2185    0.0000 C   0  0
   18.6407   -6.8039    0.0000 F   0  0
   17.9298   -8.0435    0.0000 F   0  0
   18.6375   -7.6292    0.0000 F   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
  1 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
 11 28  1  0
  1  2  2  0
 28 29  1  0
  6 14  1  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00102>
7.45593195564972

><pIC50 value against TTDR00928>
7.45593195564972

$$$$

  SciTegic01161211223D

 27 28  0  0  0  0            999 V2000
   -2.3895  -15.8675    0.0000 C   0  0
   -2.3907  -16.6950    0.0000 C   0  0
   -1.6778  -17.1079    0.0000 C   0  0
   -0.9584  -16.6946    0.0000 C   0  0
   -0.9616  -15.8634    0.0000 C   0  0
   -1.6798  -15.4546    0.0000 C   0  0
   -3.1043  -15.4555    0.0000 S   0  0
   -3.8225  -15.0425    0.0000 C   0  0
   -2.6927  -14.7405    0.0000 O   0  0
   -3.5128  -16.1723    0.0000 O   0  0
   -0.2436  -17.1064    0.0000 C   0  0
    0.4705  -16.6932    0.0000 N   0  0
    1.1854  -17.1051    0.0000 C   0  0
    1.8994  -16.6919    0.0000 C   0  0
    1.1861  -17.9301    0.0000 O   0  0
    2.6097  -17.1064    0.0000 N   0  0
    3.3234  -16.6939    0.0000 C   0  0
    3.3231  -15.8680    0.0000 C   0  0
    2.6033  -15.4564    0.0000 C   0  0
    1.8925  -15.8712    0.0000 C   0  0
    2.5995  -14.6314    0.0000 N   0  0
    4.0367  -15.4540    0.0000 C   0  0
    4.0380  -17.1061    0.0000 O   0  0
    4.7523  -16.6934    0.0000 C   0  0
    5.4670  -17.1055    0.0000 C   0  0
    4.0348  -14.6290    0.0000 O   0  0
    4.7520  -15.8648    0.0000 N   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
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 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
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 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 17 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 22 26  2  0
 12 13  1  0
 22 27  1  0
M  END

><pIC50 value against TTDC00102>
6.498

><pIC50 value against TTDR00928>
5.12262865413023

$$$$

  SciTegic12011114592D

 27 30  0  0  0  0            999 V2000
   11.1331  -14.8360    0.0000 C   0  0
   11.8495  -14.4227    0.0000 C   0  0
   11.8466  -13.5922    0.0000 C   0  0
   11.1313  -13.1830    0.0000 N   0  0
   10.4182  -14.4232    0.0000 C   0  0
   10.4206  -13.5976    0.0000 C   0  0
    9.7079  -13.1846    0.0000 C   0  0
    8.9924  -13.5961    0.0000 C   0  0
    8.9941  -14.4248    0.0000 C   0  0
    9.7074  -14.8340    0.0000 N   0  0
   11.1277  -12.3580    0.0000 C   0  0
   11.8404  -11.9425    0.0000 C   0  0
   11.8369  -11.1175    0.0000 O   0  0
   12.5566  -12.3519    0.0000 N   0  0
   13.2696  -11.9361    0.0000 C   0  0
   14.0553  -12.1929    0.0000 C   0  0
   14.5404  -11.5256    0.0000 C   0  0
   14.0557  -10.8580    0.0000 C   0  0
   13.2710  -11.1128    0.0000 S   0  0
   15.3654  -11.5259    0.0000 Br  0  0
   12.5596  -13.1770    0.0000 O   0  0
   14.3094  -12.9778    0.0000 C   0  0
   13.8270  -13.6456    0.0000 N   0  0
   14.3112  -14.3135    0.0000 N   0  0
   15.0962  -14.0594    0.0000 C   0  0
   15.0969  -13.2344    0.0000 N   0  0
   14.0555  -15.0979    0.0000 C   0  0
 12 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
  3 21  2  0
 10  5  2  0
 16 22  1  0
 22 23  2  0
  1  2  1  0
  4 11  1  0
  5  1  1  0
 11 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
  5  6  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00102>
9

><pIC50 value against TTDR00928>
8.52287874528034

$$$$

  SciTegic06011109532D

 25 28  0  0  0  0            999 V2000
   12.5852   -9.3397    0.0000 C   0  0
   13.2986   -8.9252    0.0000 C   0  0
   13.2962   -8.1002    0.0000 O   0  0
   14.0142   -9.3356    0.0000 N   0  0
   14.6807   -8.8488    0.0000 C   0  0
   15.4648   -9.0993    0.0000 C   0  0
   15.9479   -8.4305    0.0000 C   0  0
   15.4611   -7.7644    0.0000 C   0  0
   14.6772   -8.0216    0.0000 S   0  0
   12.5875  -10.1647    0.0000 C   0  0
   15.7251   -9.8839    0.0000 C   0  0
   15.2428  -10.5532    0.0000 N   0  0
   15.7302  -11.2188    0.0000 C   0  0
   16.5139  -10.9608    0.0000 N   0  0
   16.5107  -10.1358    0.0000 N   0  0
   12.5923  -11.8092    0.0000 C   0  0
   13.3079  -11.3902    0.0000 C   0  0
   13.3025  -10.5674    0.0000 C   0  0
   11.8761  -11.3978    0.0000 C   0  0
   11.8775  -10.5754    0.0000 C   0  0
   11.1671  -10.1647    0.0000 C   0  0
   10.4548  -10.5754    0.0000 C   0  0
   10.4574  -11.4010    0.0000 C   0  0
   11.1683  -11.8079    0.0000 N   0  0
   16.7728   -8.4283    0.0000 Cl  0  0
  2  4  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6 11  1  0
 10 20  2  0
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 19 16  2  0
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 16 17  1  0
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 17 18  2  0
 18 10  1  0
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  4  5  1  0
 19 20  1  0
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 20 21  1  0
 11 12  2  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  2  3  2  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
  7 25  1  0
M  END

><pIC50 value against TTDC00102>
7.82390874094432

><pIC50 value against TTDR00928>
7.74472749489669

$$$$

  SciTegic06011109532D

 22 23  0  0  0  0            999 V2000
    2.8667   -0.1673    0.0000 C   0  0
    2.8656   -0.9945    0.0000 C   0  0
    3.5800   -1.4074    0.0000 C   0  0
    4.2958   -0.9941    0.0000 C   0  0
    4.2931   -0.1639    0.0000 C   0  0
    3.5783    0.2454    0.0000 C   0  0
    3.5798   -2.2324    0.0000 O   0  0
    2.8652   -2.6447    0.0000 C   0  0
    3.5760    1.0704    0.0000 C   0  0
    4.2893    1.4849    0.0000 C   0  0
    4.2870    2.3100    0.0000 O   0  0
    5.0050    1.0744    0.0000 N   0  0
    5.6714    1.5613    0.0000 C   0  0
    6.4554    1.3108    0.0000 C   0  0
    6.9386    1.9796    0.0000 C   0  0
    6.4518    2.6458    0.0000 C   0  0
    5.6679    2.3885    0.0000 S   0  0
    6.7134    0.5271    0.0000 C   0  0
    6.1637   -0.0881    0.0000 O   0  0
    7.5211    0.3587    0.0000 O   0  0
    7.7790   -0.4249    0.0000 C   0  0
    7.7635    1.9819    0.0000 C   0  0
 10 11  2  0
  5  6  2  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  2  0
  1  2  2  0
  3  7  1  0
  3  4  2  0
  7  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 14 18  1  0
  6  9  1  0
 18 19  2  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 15 22  1  0
M  END

><pIC50 value against TTDC00102>
6.22914798835786

><pIC50 value against TTDR00928>
6.15490195998574

$$$$

  SciTegic07061118172D

 34 39  0  0  0  0            999 V2000
   -5.7546   -6.5008    0.0000 C   0  0
   -5.7546   -7.3294    0.0000 C   0  0
   -4.3227   -6.5008    0.0000 C   0  0
   -5.0410   -6.0842    0.0000 C   0  0
   -4.3227   -7.3294    0.0000 C   0  0
   -5.0406   -7.7420    0.0000 C   0  0
   -5.0424   -8.5653    0.0000 C   0  0
   -4.3279   -8.9825    0.0000 N   0  0
   -3.6100   -8.5701    0.0000 C   0  0
   -3.6065   -7.7404    0.0000 N   0  0
   -2.8976   -8.9843    0.0000 N   0  0
   -2.1826   -8.5746    0.0000 C   0  0
   -1.4687   -8.9880    0.0000 C   0  0
   -0.7558   -8.5817    0.0000 C   0  0
   -0.7490   -7.7573    0.0000 C   0  0
   -1.4612   -7.3409    0.0000 C   0  0
   -2.1802   -7.7488    0.0000 C   0  0
   -0.0322   -7.3498    0.0000 N   0  0
    0.7491   -7.5982    0.0000 N   0  0
    1.2313   -6.9300    0.0000 C   0  0
    0.7447   -6.2648    0.0000 N   0  0
   -0.0380   -6.5222    0.0000 C   0  0
    2.0554   -6.9274    0.0000 N   0  0
    2.4642   -7.6430    0.0000 C   0  0
    3.2848   -7.6423    0.0000 C   0  0
    3.6983   -6.9291    0.0000 O   0  0
    3.2852   -6.2151    0.0000 C   0  0
    2.4585   -6.2141    0.0000 C   0  0
   -3.6088   -6.0898    0.0000 C   0  0
   -2.8255   -6.3492    0.0000 C   0  0
   -2.3362   -5.6860    0.0000 N   0  0
   -2.8158   -5.0158    0.0000 N   0  0
   -3.6013   -5.2649    0.0000 C   0  0
   -1.5123   -5.6921    0.0000 C   0  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 10  2  0
 15 18  1  0
 18 19  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  5  6  1  0
 20 23  1  0
 23 24  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
  1  2  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  4  1  0
  3 29  1  0
 29 30  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
 12 17  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 33 29  1  0
 13 14  1  0
 31 34  1  0
M  END

><pIC50 value against TTDC00102>
8

><pIC50 value against TTDR00928>
7.69897000433602

$$$$

  SciTegic04301217312D

 31 35  0  0  0  0            999 V2000
    2.1236    1.5667    0.0000 C   0  0
    2.1224    0.7393    0.0000 C   0  0
    2.8372    0.3265    0.0000 C   0  0
    3.5537    0.7398    0.0000 C   0  0
    3.5508    1.5703    0.0000 C   0  0
    2.8354    1.9795    0.0000 C   0  0
    1.4076    0.3274    0.0000 N   0  0
    1.4090    1.9790    0.0000 F   0  0
    0.6935    0.7405    0.0000 C   0  0
    0.6113    1.5593    0.0000 N   0  0
   -0.0570    0.4039    0.0000 N   0  0
   -0.6086    1.0173    0.0000 C   0  0
   -0.1948    1.7269    0.0000 C   0  0
   -0.6024    2.4379    0.0000 C   0  0
   -1.4236    2.4405    0.0000 N   0  0
   -1.8355    1.7262    0.0000 C   0  0
   -1.4255    1.0182    0.0000 N   0  0
   -0.0591   -0.4190    0.0000 C   0  0
   -0.7282   -0.9016    0.0000 C   0  0
   -0.4761   -1.6871    0.0000 C   0  0
    0.3490   -1.6900    0.0000 C   0  0
    0.6066   -0.9063    0.0000 C   0  0
   -2.6605    1.7255    0.0000 N   0  0
   -3.0724    1.0107    0.0000 C   0  0  2  0  0  0
   -3.8964    1.0149    0.0000 C   0  0
   -4.3082    0.3042    0.0000 C   0  0
   -3.8986   -0.4124    0.0000 C   0  0  2  0  0  0
   -3.0726   -0.4137    0.0000 C   0  0
   -2.6562    0.3016    0.0000 C   0  0
   -4.3132   -1.1256    0.0000 N   0  0
    2.8370   -0.4985    0.0000 F   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
  9 10  2  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 11 18  1  0
 10 13  1  0
 16 23  1  0
 12 11  1  0
 24 23  1  1
 24 25  1  0
 11  9  1  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 27 30  1  6
  2  7  1  0
  3 31  1  0
M  END

><pIC50 value against TTDC00102>
7.04095860767891

><pIC50 value against TTDR00928>
7.88605664769316

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 43  0     0  0            999 V2000
    8.7361  -12.7166    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7349  -13.5440    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4497  -13.9569    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4479  -12.3039    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1633  -12.7130    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1641  -13.5398    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8794  -13.9508    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5944  -13.5360    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5896  -12.7061    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8737  -12.2988    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3016  -12.2892    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0158  -12.7008    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7273  -12.2847    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7227  -11.4588    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0007  -11.0509    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2922  -11.4694    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5734  -11.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0201  -13.9559    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4441  -12.6932    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4487  -13.5182    0.0000 O   0  0  0  0  0  0           0  0  0
   15.1562  -12.2767    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8730  -12.6852    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8727  -13.5094    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5886  -13.9178    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3017  -13.5013    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2944  -12.6720    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5780  -12.2674    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5833  -14.7417    0.0000 C   0  0  3  0  0  0           0  0  0
   16.5792  -15.5667    0.0000 F   0  0  0  0  0  0           0  0  0
   15.7583  -14.7369    0.0000 F   0  0  0  0  0  0           0  0  0
   17.4083  -14.7452    0.0000 F   0  0  0  0  0  0           0  0  0
    7.3060  -13.5429    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5912  -13.9548    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8770  -13.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8819  -12.7159    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1719  -12.3029    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4546  -12.7113    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4520  -13.5373    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1666  -13.9548    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 13 19  1  0     0  0
  4  1  2  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 19 21  1  0     0  0
 10  5  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  2  3  2  0     0  0
 24 25  2  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  1  0     0  0
 24 28  1  0     0  0
  3  6  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  1  0     0  0
  6  7  2  0     0  0
 28 31  1  0     0  0
 14 15  1  0     0  0
 18 32  1  0     0  0
  1  2  1  0     0  0
 32 33  1  0     0  0
 15 16  2  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  5  4  1  0     0  0
  2 18  1  0     0  0
 34 39  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.41005039867429

><pIC50 value against TTDR00928>
6.83863199776503

$$$$

  SciTegic04151115542D

 30 34  0  0  0  0            999 V2000
   18.0432   -0.1375    0.0000 C   0  0
   18.0420   -0.9647    0.0000 C   0  0
   18.7569   -1.3776    0.0000 C   0  0
   18.7551    0.2753    0.0000 C   0  0
   19.4703   -0.1338    0.0000 C   0  0
   19.4711   -0.9606    0.0000 C   0  0
   20.1864   -1.3715    0.0000 C   0  0
   20.9013   -0.9568    0.0000 C   0  0
   20.8966   -0.1269    0.0000 C   0  0
   20.1808    0.2803    0.0000 C   0  0
   21.6216   -1.3636    0.0000 N   0  0
   21.7111   -2.1838    0.0000 C   0  0
   22.5186   -2.3520    0.0000 N   0  0
   22.9283   -1.6360    0.0000 N   0  0
   22.3738   -1.0252    0.0000 C   0  0
   21.1001   -2.7381    0.0000 O   0  0
   22.5422   -0.2176    0.0000 C   0  0
   23.3274    0.0359    0.0000 C   0  0
   23.4959    0.8426    0.0000 C   0  0
   22.8803    1.3931    0.0000 N   0  0
   22.0936    1.1312    0.0000 C   0  0
   21.9288    0.3251    0.0000 C   0  0
   24.2796    1.1002    0.0000 N   0  0
   24.8946    0.5504    0.0000 C   0  0
   24.7242   -0.2536    0.0000 C   0  0
   25.3352   -0.8025    0.0000 C   0  0
   26.1205   -0.5488    0.0000 O   0  0
   26.2914    0.2592    0.0000 C   0  0
   25.6768    0.8135    0.0000 C   0  0
   17.3287    0.2749    0.0000 Br  0  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
  1 30  1  0
M  END

><pIC50 value against TTDC00102>
5.3767507096021

><pIC50 value against TTDR00928>
6.36653154442041

$$$$

  SciTegic06011109532D

 24 25  0  0  0  0            999 V2000
   -4.7450   -5.9227    0.0000 C   0  0
   -4.7461   -6.7499    0.0000 C   0  0
   -4.0318   -7.1628    0.0000 C   0  0
   -3.3160   -6.7496    0.0000 C   0  0
   -3.3187   -5.9194    0.0000 C   0  0
   -4.0334   -5.5100    0.0000 C   0  0
   -4.0320   -7.9878    0.0000 O   0  0
   -4.7465   -8.4001    0.0000 C   0  0
   -4.0358   -4.6851    0.0000 C   0  0
   -3.3225   -4.2706    0.0000 C   0  0
   -3.3248   -3.4455    0.0000 O   0  0
   -2.6068   -4.6810    0.0000 N   0  0
   -1.9405   -4.1942    0.0000 C   0  0
   -1.1564   -4.4447    0.0000 C   0  0
   -0.6733   -3.7760    0.0000 C   0  0
   -1.1601   -3.1098    0.0000 C   0  0
   -1.9439   -3.3670    0.0000 S   0  0
   -0.8985   -5.2283    0.0000 C   0  0
   -1.4481   -5.8435    0.0000 O   0  0
   -0.0908   -5.3967    0.0000 O   0  0
    0.1672   -6.1803    0.0000 C   0  0
    0.9748   -6.3488    0.0000 C   0  0
    0.1518   -3.7829    0.0000 C   0  0
    0.9766   -3.7931    0.0000 N   0  0
 10 12  1  0
  6  1  1  0
 12 13  1  0
 13 14  2  0
  1  2  2  0
  3  7  1  0
  3  4  2  0
  7  8  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 14 18  1  0
  6  9  1  0
 18 19  2  0
  4  5  1  0
 18 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
  5  6  2  0
 23 24  3  0
 15 23  1  0
M  END

><pIC50 value against TTDC00102>
6.45593195564972

><pIC50 value against TTDR00928>
6.50863830616573

$$$$

  SciTegic02211115552D

 24 27  0  0  0  0            999 V2000
   -1.0143  -15.2177    0.0000 C   0  0
   -1.7230  -15.6421    0.0000 N   0  0
   -2.4440  -15.2409    0.0000 C   0  0
   -3.1519  -15.6648    0.0000 C   0  0
   -2.4572  -14.4159    0.0000 O   0  0
   -3.1388  -16.4898    0.0000 C   0  0
   -3.1140  -18.1386    0.0000 C   0  0
   -2.4038  -17.7102    0.0000 C   0  0
   -2.4200  -16.8874    0.0000 C   0  0
   -3.8356  -17.7366    0.0000 C   0  0
   -3.8477  -16.9163    0.0000 C   0  0
   -4.5631  -16.5184    0.0000 C   0  0
   -5.2667  -16.9398    0.0000 C   0  0
   -5.2506  -17.7632    0.0000 N   0  0
   -4.5347  -18.1574    0.0000 C   0  0
   -0.2314  -15.4721    0.0000 C   0  0
    0.2533  -14.8038    0.0000 N   0  0
   -0.2324  -14.1361    0.0000 C   0  0
   -1.0174  -14.3920    0.0000 S   0  0
    0.0226  -16.2517    0.0000 C   0  0
   -0.4621  -16.9193    0.0000 C   0  0
    0.0232  -17.5867    0.0000 S   0  0
    0.8078  -17.3314    0.0000 C   0  0
    0.8074  -16.5064    0.0000 N   0  0
 11 12  1  0
  6 11  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
 10  7  2  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
  3  4  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  1  1  0
 20 21  2  0
  9  6  1  0
  3  5  2  0
  2  3  1  0
 10 11  1  0
  4  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 16 20  1  0
M  END

><pIC50 value against TTDC00102>
7.31875876262441

><pIC50 value against TTDR00928>
7.11350927482752

$$$$

  Mrv0541 04051115152D          

 25 27  0  0  0  0            999 V2000
   -1.3107   -2.3569    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2174    2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    3.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    2.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3475    1.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1680    1.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0119    0.4853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4969   -0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4667   -1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1613   -0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0053   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8152   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1206   -1.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0905    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4501    4.0009    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 18 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
M  END

><pIC50 value against TTDC00102>
6.85387196432176

><pIC50 value against TTDR00928>
6.79588001734407

$$$$

  SciTegic12011114592D

 27 30  0  0  0  0            999 V2000
   -3.0709  -21.8556    0.0000 C   0  0
   -2.3546  -21.4422    0.0000 C   0  0
   -2.3574  -20.6117    0.0000 C   0  0
   -3.0727  -20.2027    0.0000 N   0  0
   -3.7857  -21.4427    0.0000 C   0  0
   -3.7834  -20.6171    0.0000 C   0  0
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   -5.2098  -21.4443    0.0000 C   0  0
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   -3.0762  -19.3777    0.0000 C   0  0
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   -2.3672  -18.1372    0.0000 O   0  0
   -1.6474  -19.3716    0.0000 N   0  0
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    0.3363  -18.5454    0.0000 C   0  0
   -0.1485  -17.8777    0.0000 C   0  0
   -0.9330  -18.1326    0.0000 S   0  0
   -1.6445  -20.1966    0.0000 O   0  0
    0.1052  -19.9975    0.0000 C   0  0
   -0.3771  -20.6651    0.0000 S   0  0
    0.1071  -21.3331    0.0000 C   0  0
    0.8919  -21.0789    0.0000 C   0  0
    0.8927  -20.2541    0.0000 N   0  0
    1.1579  -18.5446    0.0000 C   0  0
    1.9829  -18.5449    0.0000 N   0  0
 12 13  2  0
  2  3  1  0
 12 14  1  0
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 14 15  1  0
 15 16  2  0
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  3  4  1  0
  8  9  2  0
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  4  6  1  0
  3 20  2  0
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 16 21  1  0
 21 22  1  0
 10  5  2  0
  1  2  1  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 11 12  1  0
  5  6  1  0
 26 27  3  0
 17 26  1  0
M  END

><pIC50 value against TTDC00102>
8

><pIC50 value against TTDR00928>
7.95860731484177

$$$$

  SciTegic02271217242D

 30 32  0  0  0  0            999 V2000
   20.4861   -7.2625    0.0000 C   0  0
   20.4849   -8.0898    0.0000 C   0  0
   21.1997   -8.5027    0.0000 N   0  0
   21.9162   -8.0894    0.0000 C   0  0
   21.9133   -7.2588    0.0000 C   0  0
   21.1979   -6.8497    0.0000 C   0  0
   22.6313   -8.5007    0.0000 O   0  0
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   24.7702   -8.0860    0.0000 C   0  0
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   23.3388   -7.2642    0.0000 C   0  0
   21.1955   -6.0247    0.0000 N   0  0
   21.9087   -5.6101    0.0000 C   0  0
   22.6223   -6.0228    0.0000 C   0  0
   23.3350   -5.6089    0.0000 C   0  0
   23.3330   -4.7830    0.0000 C   0  0
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   21.1791   -3.5568    0.0000 O   0  0
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   19.0571   -7.2628    0.0000 F   0  0
   19.1833   -6.2625    0.0000 F   0  0
   25.4826   -6.8455    0.0000 O   0  0
   26.1983   -7.2560    0.0000 C   0  0
   26.9116   -6.8414    0.0000 C   0  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
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  1 24  1  0
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 24 27  1  0
 13  8  1  0
 11 28  1  0
  1  2  2  0
 28 29  1  0
  6 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00102>
7.45593195564972

><pIC50 value against TTDR00928>
6.95860731484177

$$$$

  SciTegic02211115552D

 25 27  0  0  0  0            999 V2000
    9.6394   -3.9531    0.0000 C   0  0
   10.4341   -4.1766    0.0000 C   0  0
   10.8925   -3.4906    0.0000 S   0  0
   10.3831   -2.8389    0.0000 C   0  0
    9.6100   -3.1292    0.0000 C   0  0
    8.9301   -4.3753    0.0000 N   0  0
   10.7199   -4.9535    0.0000 C   0  0
   10.1894   -5.5882    0.0000 O   0  0
   11.5334   -5.0940    0.0000 O   0  0
   10.4765   -6.3636    0.0000 C   0  0
    8.2081   -3.9760    0.0000 C   0  0
    7.4992   -4.3980    0.0000 C   0  0
    8.1950   -3.1505    0.0000 O   0  0
    6.7769   -3.9989    0.0000 C   0  0
    6.7683   -3.1758    0.0000 C   0  0
    6.0467   -2.7727    0.0000 C   0  0
    5.3410   -3.1993    0.0000 C   0  0
    5.3572   -4.0292    0.0000 C   0  0
    6.0751   -4.4245    0.0000 C   0  0
    4.6206   -2.7980    0.0000 C   0  0
    4.6074   -1.9714    0.0000 C   0  0
    3.8855   -1.5735    0.0000 C   0  0
    3.1764   -1.9968    0.0000 N   0  0
    3.1937   -2.8265    0.0000 C   0  0
    3.9161   -3.2249    0.0000 C   0  0
  1  6  1  0
 11 13  2  0
 12 14  1  0
  2  3  1  0
 14 15  2  0
  3  4  1  0
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 16 17  2  0
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 17 18  1  0
  2  7  1  0
 18 19  2  0
 19 14  1  0
  4  5  2  0
  8 10  1  0
 20 21  2  0
  5  1  1  0
 21 22  1  0
  6 11  1  0
 22 23  2  0
  1  2  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
 17 20  1  0
M  END

><pIC50 value against TTDC00102>
6.33724216831843

><pIC50 value against TTDR00928>
6.16115090926275

$$$$

  SciTegic04301217312D

 32 36  0  0  0  0            999 V2000
   11.5486   -0.6750    0.0000 C   0  0
   11.5474   -1.5023    0.0000 C   0  0
   12.2622   -1.9152    0.0000 C   0  0
   12.9787   -1.5019    0.0000 C   0  0
   12.9758   -0.6713    0.0000 C   0  0
   12.2604   -0.2622    0.0000 C   0  0
   10.8326   -1.9143    0.0000 N   0  0
   10.8340   -0.2626    0.0000 F   0  0
   10.1185   -1.5012    0.0000 C   0  0
   10.0363   -0.6823    0.0000 N   0  0
    9.3680   -1.8378    0.0000 N   0  0
    8.8164   -1.2244    0.0000 C   0  0
    9.2302   -0.5148    0.0000 C   0  0
    8.8226    0.1962    0.0000 C   0  0
    8.0014    0.1989    0.0000 N   0  0
    7.5895   -0.5154    0.0000 C   0  0
    7.9995   -1.2235    0.0000 N   0  0
    9.3659   -2.6607    0.0000 C   0  0
    8.6968   -3.1432    0.0000 C   0  0
    8.9489   -3.9288    0.0000 C   0  0
    9.7740   -3.9317    0.0000 C   0  0
   10.0316   -3.1480    0.0000 C   0  0
    6.7645   -0.5161    0.0000 N   0  0
    6.3526   -1.2310    0.0000 C   0  0
    5.5283   -1.2262    0.0000 C   0  0
    5.1165   -1.9402    0.0000 C   0  0
    5.5297   -2.6553    0.0000 C   0  0
    6.3590   -2.6520    0.0000 C   0  0
    6.7670   -1.9374    0.0000 C   0  0
    5.1188   -3.3707    0.0000 O   0  0
    4.2938   -3.3725    0.0000 C   0  0
   12.2620   -2.7402    0.0000 F   0  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
  9 10  2  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
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 22 18  1  0
 11 18  1  0
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 16 23  1  0
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 23 24  1  0
 11  9  1  0
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 25 26  1  0
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 26 27  2  0
 12 13  2  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
 13 14  1  0
 27 30  1  0
  2  7  1  0
 30 31  1  0
 14 15  2  0
  3 32  1  0
M  END

><pIC50 value against TTDC00102>
5.95860731484178

><pIC50 value against TTDR00928>
6.88605664769316

$$$$

  SciTegic11081110012D

 27 30  0  0  0  0            999 V2000
   -3.6201   -4.6123    0.0000 C   0  0
   -2.9524   -4.1279    0.0000 O   0  0
   -3.2067   -3.3431    0.0000 C   0  0
   -4.0317   -3.3424    0.0000 C   0  0
   -4.2871   -4.1269    0.0000 O   0  0
   -4.3303   -7.4994    0.0000 C   0  0
   -4.3315   -8.3267    0.0000 C   0  0
   -3.6166   -8.7395    0.0000 C   0  0
   -2.9003   -8.3263    0.0000 C   0  0
   -2.9032   -7.4957    0.0000 C   0  0
   -3.6184   -7.0867    0.0000 C   0  0
   -5.0448   -7.0871    0.0000 C   0  0
   -3.6209   -6.2617    0.0000 N   0  0
   -2.9059   -5.8479    0.0000 C   0  0
   -2.9064   -5.0265    0.0000 C   0  0
   -4.3352   -5.0256    0.0000 C   0  0
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   -2.1902   -7.0806    0.0000 N   0  0
   -1.4743   -7.4903    0.0000 C   0  0
   -0.7614   -7.0753    0.0000 C   0  0
   -1.4712   -8.3153    0.0000 O   0  0
   -0.0091   -7.4108    0.0000 O   0  0
    0.5406   -6.7958    0.0000 C   0  0
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   -0.6808   -6.2575    0.0000 C   0  0
    1.3613   -6.8789    0.0000 C   0  0
    2.1787   -6.9614    0.0000 N   0  0
 13 14  1  0
  6  7  2  0
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 13 17  1  0
 14 15  1  0
 15  1  1  0
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 16 17  1  0
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 10 18  1  0
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 18 19  1  0
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 19 20  1  0
  5  1  1  0
 19 21  2  0
 20 22  1  0
 10 11  2  0
 11  6  1  0
  1  2  1  0
  6 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 23 26  1  0
 11 13  1  0
 26 27  3  0
M  END

><pIC50 value against TTDC00102>
6.63827216398241

><pIC50 value against TTDR00928>
6.67778070526608

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
   17.2308  -20.4345    0.0000 C   0  0
   18.0258  -20.6589    0.0000 C   0  0
   18.4860  -19.9739    0.0000 C   0  0
   17.9740  -19.3229    0.0000 S   0  0
   17.2011  -19.6106    0.0000 C   0  0
   16.5221  -20.8588    0.0000 N   0  0
   18.4460  -21.3725    0.0000 C   0  0
   19.2716  -21.3675    0.0000 O   0  0
   15.8006  -20.4575    0.0000 C   0  0
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   13.6409  -19.2564    0.0000 C   0  0
   12.9316  -19.6811    0.0000 C   0  0
   18.0384  -22.0904    0.0000 O   0  0
   18.4564  -22.8024    0.0000 C   0  0
   13.6694  -20.9082    0.0000 C   0  0
   12.9521  -20.5088    0.0000 C   0  0
   12.2496  -20.9302    0.0000 C   0  0
   12.2633  -21.7508    0.0000 C   0  0
   12.9852  -22.1483    0.0000 C   0  0
   13.6847  -21.7246    0.0000 C   0  0
  1  2  1  0
 10 12  1  0
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 12 13  2  0
 13 14  1  0
  2  3  2  0
 14 15  2  0
 15 19  1  0
 18 12  1  0
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  2  7  1  0
 16 17  1  0
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 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  5  1  2  0
 21 22  2  0
  9 11  2  0
 22 23  1  0
 23 18  2  0
M  END

><pIC50 value against TTDC00102>
6.05060999335509

><pIC50 value against TTDR00928>
6.04575749056067

$$$$

  SciTegic07061118172D

 37 42  0  0  0  0            999 V2000
    7.3909   -6.6491    0.0000 C   0  0
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    8.8232   -6.6491    0.0000 C   0  0
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    8.8232   -7.4780    0.0000 C   0  0
    8.1051   -7.8906    0.0000 C   0  0
    8.1033   -8.7142    0.0000 C   0  0
    8.8180   -9.1315    0.0000 N   0  0
    9.5361   -8.7189    0.0000 C   0  0
    9.5396   -7.8890    0.0000 N   0  0
   10.2487   -9.1333    0.0000 N   0  0
   10.9639   -8.7234    0.0000 C   0  0
   11.6780   -9.1370    0.0000 C   0  0
   12.3911   -8.7305    0.0000 C   0  0
   12.3979   -7.9059    0.0000 C   0  0
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   13.1149   -7.4983    0.0000 N   0  0
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   14.3788   -7.0784    0.0000 C   0  0
   13.8920   -6.4130    0.0000 N   0  0
   13.1091   -6.6704    0.0000 C   0  0
   15.2030   -7.0757    0.0000 N   0  0
   15.6120   -7.7916    0.0000 C   0  0
   16.4327   -7.7909    0.0000 C   0  0
   16.8464   -7.0776    0.0000 O   0  0
   16.4332   -6.3632    0.0000 C   0  0
   15.6063   -6.3623    0.0000 C   0  0
    9.5374   -6.2377    0.0000 C   0  0
   10.2484   -6.6553    0.0000 C   0  0
   10.9605   -6.2474    0.0000 C   0  0
   10.9656   -5.4228    0.0000 C   0  0
   10.2524   -5.0077    0.0000 C   0  0
    9.5339   -5.4173    0.0000 C   0  0
   11.6814   -5.0141    0.0000 O   0  0
   12.3933   -5.4296    0.0000 C   0  0
   11.6723   -6.6629    0.0000 F   0  0
  5 10  2  0
 15 18  1  0
 18 19  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  5  6  1  0
 20 23  1  0
 23 24  1  0
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 11 12  1  0
 12 13  2  0
  1  2  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  1  4  1  0
  3 29  1  0
 29 30  2  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
 12 17  1  0
 13 14  1  0
 29 34  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 14 15  2  0
 32 35  1  0
 15 16  1  0
 35 36  1  0
 16 17  2  0
 31 37  1  0
M  END

><pIC50 value against TTDC00102>
7.04575749056067

><pIC50 value against TTDR00928>
7.15490195998574

$$$$

  SciTegic02211115552D

 22 24  0  0  0  0            999 V2000
    9.8567  -18.0013    0.0000 C   0  0
    9.1465  -18.4282    0.0000 N   0  0
    8.4241  -18.0244    0.0000 C   0  0
    7.7149  -18.4508    0.0000 C   0  0
    8.4110  -17.1986    0.0000 O   0  0
    6.9921  -18.0474    0.0000 C   0  0
    6.9835  -17.2239    0.0000 C   0  0
    6.2616  -16.8246    0.0000 C   0  0
    5.5555  -17.2474    0.0000 C   0  0
    6.2942  -18.4774    0.0000 C   0  0
    5.5760  -18.0756    0.0000 C   0  0
   10.6510  -18.2261    0.0000 C   0  0
   11.1151  -17.5402    0.0000 S   0  0
   10.6061  -16.8869    0.0000 C   0  0
    9.8277  -17.1692    0.0000 C   0  0
    4.8356  -16.8510    0.0000 O   0  0
    4.1323  -17.2763    0.0000 C   0  0
   10.9388  -18.9972    0.0000 N   0  0
   10.4800  -19.6790    0.0000 N   0  0
   10.9866  -20.3261    0.0000 C   0  0
   11.7587  -20.0442    0.0000 C   0  0
   11.7291  -19.2229    0.0000 N   0  0
 10 11  2  0
  1 12  2  0
  4  6  1  0
  1  2  1  0
  6  7  2  0
  3  4  1  0
 12 13  1  0
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 15  1  1  0
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 18 19  1  0
  8  9  2  0
  9 11  1  0
 10  6  1  0
  3  5  2  0
  2  3  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 12 18  1  0
M  END

><pIC50 value against TTDC00102>
6.08092190762393

><pIC50 value against TTDR00928>
5.82390874094432

$$$$

  SciTegic01161211223D

 28 29  0  0  0  0            999 V2000
   -4.0851  -21.6736    0.0000 C   0  0
   -4.0864  -22.5012    0.0000 C   0  0
   -3.3735  -22.9142    0.0000 C   0  0
   -2.6542  -22.5007    0.0000 C   0  0
   -2.6574  -21.6697    0.0000 C   0  0
   -3.3754  -21.2609    0.0000 C   0  0
   -4.8000  -21.2618    0.0000 S   0  0
   -5.5181  -20.8488    0.0000 C   0  0
   -4.3884  -20.5468    0.0000 O   0  0
   -5.2085  -21.9784    0.0000 O   0  0
   -1.9393  -22.9125    0.0000 C   0  0
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   -0.5105  -22.9112    0.0000 C   0  0
    0.2036  -22.4981    0.0000 C   0  0
   -0.5097  -23.7362    0.0000 O   0  0
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    1.6275  -22.5001    0.0000 C   0  0
    1.6272  -21.6743    0.0000 C   0  0
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    0.1967  -21.6774    0.0000 C   0  0
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    2.3407  -21.2602    0.0000 C   0  0
    3.0478  -20.8395    0.0000 N   0  0
    2.3421  -22.9123    0.0000 O   0  0
    3.0563  -22.4995    0.0000 C   0  0
    3.7710  -22.9117    0.0000 C   0  0
    3.7713  -23.7367    0.0000 C   0  0
    4.4853  -22.4989    0.0000 C   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 26 28  1  0
M  END

><pIC50 value against TTDC00102>
7.056

><pIC50 value against TTDR00928>
6.15490195998574

$$$$

  SciTegic01161211223D

 30 32  0  0  0  0            999 V2000
   -4.1126    1.5767    0.0000 C   0  0
   -4.1139    0.7491    0.0000 C   0  0
   -3.4010    0.3361    0.0000 C   0  0
   -2.6817    0.7496    0.0000 C   0  0
   -2.6849    1.5806    0.0000 C   0  0
   -3.4029    1.9894    0.0000 C   0  0
   -4.8275    1.9885    0.0000 S   0  0
   -5.5456    2.4015    0.0000 C   0  0
   -4.4159    2.7035    0.0000 O   0  0
   -5.2360    1.2719    0.0000 O   0  0
   -1.9668    0.3378    0.0000 C   0  0
   -1.2528    0.7509    0.0000 N   0  0
   -0.5380    0.3391    0.0000 C   0  0
    0.1761    0.7523    0.0000 C   0  0
   -0.5372   -0.4859    0.0000 O   0  0
    0.8865    0.3377    0.0000 N   0  0
    1.6000    0.7502    0.0000 C   0  0
    1.5997    1.5760    0.0000 C   0  0
    0.8799    1.9877    0.0000 C   0  0
    0.1692    1.5729    0.0000 C   0  0
    0.8762    2.8127    0.0000 N   0  0
    2.3132    1.9901    0.0000 C   0  0
    3.0203    2.4108    0.0000 N   0  0
    2.3131    0.3391    0.0000 C   0  0
    2.3121   -0.4870    0.0000 C   0  0
    3.0259   -0.8991    0.0000 C   0  0
    3.7411   -0.4863    0.0000 C   0  0
    3.7381    0.3430    0.0000 C   0  0
    3.0238    0.7514    0.0000 C   0  0
    4.4509    0.7583    0.0000 Cl  0  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  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
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 17 24  1  0
  1  7  1  0
 28 30  1  0
M  END

><pIC50 value against TTDC00102>
5.92811799269387

><pIC50 value against TTDR00928>
5.92081875395237

$$$$

          11280715482D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    0.6042   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0792   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0875   -0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8667   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417    0.2333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2917    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7250    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1250   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3125   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 10  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  7  2  0     0  0
 11  2  1  0     0  0
 12  9  2  0     0  0
 13  8  2  0     0  0
 14 12  1  0     0  0
 15  9  1  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19 15  2  0     0  0
 20 16  1  0     0  0
 21 19  1  0     0  0
 22 17  2  0     0  0
 23 22  1  0     0  0
  5  3  1  0     0  0
 10 13  1  0     0  0
 23 20  2  0     0  0
 21 18  2  0     0  0
M  END

><pIC50 value against TTDC00102>
5.27164621797877

><pIC50 value against TTDR00928>
7.52287874528034

$$$$

          11280715532D 1   1.00000     0.00000     0

 22 23  0     0  0            999 V2000
   14.9951   -2.9241    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9938   -3.7518    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7068   -4.1646    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4261   -3.7512    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4230   -2.9202    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7049   -2.5113    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7010   -1.6863    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1354   -2.5040    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8469   -2.0921    0.0000 N   0  0  0  0  0  0           0  0  0
   17.1410   -4.1631    0.0000 O   0  0  0  0  0  0           0  0  0
   17.8551   -3.7499    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5699   -4.1618    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2788   -4.1632    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5649   -3.7497    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8499   -4.1612    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1360   -3.7476    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1393   -2.9242    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4263   -2.5109    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7102   -2.9224    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7116   -3.7517    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4253   -4.1613    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2776   -4.9882    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  5  6  2  0     0  0
 11 12  1  0     0  0
  6  1  1  0     0  0
  2 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  3  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  4 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  2  3  1  0     0  0
 13 22  2  0     0  0
M  END

><pIC50 value against TTDC00102>
6.56863623584101

><pIC50 value against TTDR00928>
5.95860731484178

$$$$

  SciTegic11081110012D

 26 28  0  0  0  0            999 V2000
    4.8736  -24.2541    0.0000 C   0  0
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    5.5872  -25.4944    0.0000 C   0  0
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    6.3008  -24.2505    0.0000 C   0  0
    5.5854  -23.8414    0.0000 C   0  0
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    6.2981  -22.6024    0.0000 C   0  0
    6.2976  -21.7810    0.0000 C   0  0
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    4.8687  -21.7802    0.0000 C   0  0
    4.8675  -22.6078    0.0000 C   0  0
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    5.5844  -20.5418    0.0000 C   0  0
    4.1590  -23.8418    0.0000 Cl  0  0
    6.2992  -20.1299    0.0000 C   0  0
    6.2999  -19.3049    0.0000 C   0  0
    9.1571  -24.2432    0.0000 N   0  0
    9.8695  -23.8287    0.0000 C   0  0
    9.8668  -23.0028    0.0000 C   0  0
    9.1458  -22.5932    0.0000 C   0  0
    8.4363  -23.0100    0.0000 C   0  0
   10.5853  -24.2388    0.0000 C   0  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
  3  4  2  0
 10 17  1  0
  1 18  1  0
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 17 19  1  0
  2  3  1  0
 19 20  2  0
  5  6  2  0
 15 21  2  0
  7 12  1  0
 21 22  1  0
  8  9  1  0
 22 23  2  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
 25 15  1  0
 11 12  1  0
 22 26  1  0
M  END

><pIC50 value against TTDC00102>
5.74472749489669

><pIC50 value against TTDR00928>
5.69897000433602

$$$$

  SciTegic02271217242D

 29 31  0  0  0  0            999 V2000
   -3.7931   -7.1625    0.0000 C   0  0
   -3.7943   -7.9898    0.0000 C   0  0
   -3.0794   -8.4027    0.0000 N   0  0
   -2.3630   -7.9894    0.0000 C   0  0
   -2.3659   -7.1588    0.0000 C   0  0
   -3.0812   -6.7497    0.0000 C   0  0
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   -0.2300   -6.7489    0.0000 C   0  0
   -0.9403   -7.1642    0.0000 C   0  0
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   -2.3705   -5.5101    0.0000 C   0  0
   -1.6569   -5.9228    0.0000 C   0  0
   -0.9442   -5.5089    0.0000 C   0  0
   -0.9462   -4.6830    0.0000 C   0  0
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   -2.3767   -4.6891    0.0000 C   0  0
   -3.0941   -4.2818    0.0000 C   0  0
   -3.1001   -3.4568    0.0000 O   0  0
   -3.8056   -4.6994    0.0000 N   0  0
   -4.5077   -6.7501    0.0000 C   0  0
   -4.5079   -5.9251    0.0000 F   0  0
   -5.2220   -7.1628    0.0000 F   0  0
   -5.0958   -6.1625    0.0000 F   0  0
   -0.2342   -5.9239    0.0000 O   0  0
    0.4782   -5.5078    0.0000 C   0  0
  6 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
  1 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
 12 28  1  0
  1  2  2  0
 28 29  1  0
M  END

><pIC50 value against TTDC00102>
7.42021640338319

><pIC50 value against TTDR00928>
7.15490195998574

$$$$

  SciTegic02211115552D

 18 19  0  0  0  0            999 V2000
   -1.1770   -3.4911    0.0000 C   0  0
   -0.3826   -3.7154    0.0000 C   0  0
    0.0773   -3.0308    0.0000 S   0  0
   -0.4343   -2.3804    0.0000 C   0  0
   -1.2067   -2.6678    0.0000 C   0  0
   -1.8853   -3.9152    0.0000 N   0  0
    0.0374   -4.4285    0.0000 C   0  0
   -0.3709   -5.1454    0.0000 N   0  0
    0.8623   -4.4236    0.0000 O   0  0
   -2.6062   -3.5141    0.0000 C   0  0
   -3.3140   -3.9379    0.0000 C   0  0
   -2.6194   -2.6892    0.0000 O   0  0
   -4.0354   -3.5371    0.0000 C   0  0
   -4.0440   -2.7146    0.0000 C   0  0
   -4.7645   -2.3138    0.0000 C   0  0
   -5.4733   -2.7382    0.0000 C   0  0
   -5.4570   -3.5675    0.0000 C   0  0
   -4.7360   -3.9645    0.0000 C   0  0
  2  7  1  0
  4  5  2  0
  6 10  1  0
  5  1  1  0
 10 11  1  0
  1  2  2  0
 10 12  2  0
  1  6  1  0
 11 13  1  0
 13 14  2  0
  2  3  1  0
 14 15  1  0
  3  4  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  7  9  2  0
 17 18  2  0
 18 13  1  0
M  END

><pIC50 value against TTDC00102>
5.58502665202918

><pIC50 value against TTDR00928>
5.35654732351381

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   -0.7211   -1.1485    0.0000 C   0  0
   -0.0047   -0.7352    0.0000 C   0  0
   -0.0075    0.0953    0.0000 C   0  0
   -0.7229    0.5045    0.0000 N   0  0
   -1.4359   -0.7357    0.0000 C   0  0
   -1.4336    0.0899    0.0000 C   0  0
   -2.1463    0.5029    0.0000 C   0  0
   -2.8618    0.0914    0.0000 C   0  0
   -2.8601   -0.7373    0.0000 C   0  0
   -2.1468   -1.1465    0.0000 C   0  0
   -0.7264    1.3295    0.0000 C   0  0
   -0.0137    1.7450    0.0000 C   0  0
   -0.0173    2.5700    0.0000 O   0  0
    0.7025    1.3356    0.0000 N   0  0
    1.4155    1.7514    0.0000 C   0  0
    2.2011    1.4946    0.0000 C   0  0
    2.6863    2.1619    0.0000 C   0  0
    2.2015    2.8295    0.0000 C   0  0
    1.4169    2.5747    0.0000 S   0  0
    3.5113    2.1616    0.0000 Br  0  0
    2.4552    0.7097    0.0000 C   0  0
    1.9692    0.0446    0.0000 N   0  0
    2.4534   -0.6233    0.0000 C   0  0
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    0.7054    0.5105    0.0000 O   0  0
   -3.5763    0.5038    0.0000 O   0  0
   -4.2907    0.0912    0.0000 C   0  0
   -5.0052    0.5036    0.0000 F   0  0
   -4.2906   -0.7338    0.0000 F   0  0
   -5.0083   -0.3167    0.0000 F   0  0
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M  END

><pIC50 value against TTDC00102>
7.95860731484177

><pIC50 value against TTDR00928>
7.72124639904717

$$$$

  SciTegic04151115542D

 34 39  0  0  0  0            999 V2000
   16.1152    1.0500    0.0000 C   0  0
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   16.8289   -0.1902    0.0000 C   0  0
   16.8271    1.4628    0.0000 C   0  0
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   17.5432    0.2268    0.0000 C   0  0
   18.2585   -0.1841    0.0000 C   0  0
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   18.2529    1.4678    0.0000 C   0  0
   19.6938   -0.1762    0.0000 N   0  0
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   21.5683    2.0302    0.0000 C   0  0
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   22.3520    2.2878    0.0000 N   0  0
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   24.1930    0.6387    0.0000 O   0  0
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   23.7494    2.0011    0.0000 C   0  0
   20.9294   -1.9171    0.0000 C   0  0
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 12 16  2  0
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 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 30  1  0
M  END

><pIC50 value against TTDC00102>
5.42021640338319

><pIC50 value against TTDR00928>
7.03621217265444

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
   -0.4735   -3.7566    0.0000 C   0  0
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    0.9520   -3.7675    0.0000 C   0  0
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   -0.4904   -6.2317    0.0000 C   0  0
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   -1.1957   -4.9906    0.0000 C   0  0
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    0.9381   -6.2382    0.0000 C   0  0
    3.0729   -5.7936    0.0000 C   0  0
    3.8671   -6.0170    0.0000 C   0  0
    4.3293   -5.3315    0.0000 S   0  0
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    2.3681   -6.2156    0.0000 N   0  0
    4.1567   -6.7933    0.0000 C   0  0
    3.6266   -7.4278    0.0000 O   0  0
    4.9698   -6.9338    0.0000 O   0  0
    3.9093   -8.2025    0.0000 C   0  0
    1.6466   -5.8165    0.0000 C   0  0
    1.6335   -4.9916    0.0000 O   0  0
  6 11  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
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M  END

><pIC50 value against TTDC00102>
6.56863623584101

><pIC50 value against TTDR00928>
6.21467016498923

$$$$

  Mrv0541 04051115152D          

 26 29  0  0  0  0            999 V2000
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   -0.5036   -2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034   -2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -2.9219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -3.1995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0304    1.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

><pIC50 value against TTDC00102>
7.49485002168009

><pIC50 value against TTDR00928>
7.60205999132796

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
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    0.9542   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -4.9292    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.1292    2.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417    2.6083    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 12  3  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  2  0     0  0
 16 13  2  0     0  0
 17  7  1  0     0  0
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 20  6  1  0     0  0
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 25 23  2  0     0  0
 26 25  1  0     0  0
  5  3  1  0     0  0
 14 18  1  0     0  0
 21 11  2  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDC00102>
7.09151498112135

><pIC50 value against TTDR00928>
8.48148606012211

$$$$

  SciTegic02211115552D

 24 27  0  0  0  0            999 V2000
    8.1983   -2.4992    0.0000 C   0  0
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 11 12  1  0
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  1  2  1  0
 13 14  1  0
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 21 22  2  0
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 16 20  1  0
M  END

><pIC50 value against TTDC00102>
6.85387196432176

><pIC50 value against TTDR00928>
6.79588001734407

$$$$

  SciTegic01161211223D

 29 31  0  0  0  0            999 V2000
   -4.4701   -3.1256    0.0000 C   0  0
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   -0.1883   -3.1294    0.0000 C   0  0
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    1.9556   -4.3632    0.0000 C   0  0
    1.9546   -5.1893    0.0000 C   0  0
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    3.3836   -5.1886    0.0000 C   0  0
    3.3806   -4.3593    0.0000 N   0  0
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  1  7  1  0
 13 15  2  0
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 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
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 18 19  1  0
  4  5  1  0
 19 20  2  0
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 19 21  1  0
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 18 22  1  0
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 22 23  3  0
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 11 12  1  0
 24 25  2  0
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 25 26  1  0
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 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 17 24  1  0
M  END

><pIC50 value against TTDC00102>
6.495

><pIC50 value against TTDR00928>
5.13667713987954

$$$$

  SciTegic02271217242D

 33 36  0  0  0  0            999 V2000
    6.6117   -0.4336    0.0000 C   0  0
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  1  2  2  0
 28 29  2  0
  6 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 28  1  0
 11 28  1  0
M  END

><pIC50 value against TTDC00102>
7.27572413039921

><pIC50 value against TTDR00928>
7.14266750356873

$$$$

  SciTegic02211115552D

 24 27  0  0  0  0            999 V2000
   -1.8089    2.6762    0.0000 C   0  0
   -2.5188    2.2512    0.0000 N   0  0
   -3.2411    2.6530    0.0000 C   0  0
   -3.9501    2.2285    0.0000 C   0  0
   -3.2542    3.4794    0.0000 O   0  0
   -3.9370    1.4022    0.0000 C   0  0
   -3.9120   -0.2494    0.0000 C   0  0
   -3.2007    0.1797    0.0000 C   0  0
   -3.2170    1.0039    0.0000 C   0  0
   -4.6348    0.1533    0.0000 C   0  0
   -4.6471    0.9749    0.0000 C   0  0
   -5.3636    1.3735    0.0000 C   0  0
   -6.0695    0.9515    0.0000 C   0  0
   -6.0523    0.1267    0.0000 C   0  0
   -5.3351   -0.2682    0.0000 C   0  0
   -1.0248    2.4216    0.0000 C   0  0
   -0.5392    3.0909    0.0000 S   0  0
   -1.0259    3.7596    0.0000 C   0  0
   -1.8121    3.5034    0.0000 C   0  0
   -0.7701    1.6382    0.0000 C   0  0
   -1.2557    0.9695    0.0000 O   0  0
   -0.7696    0.3012    0.0000 C   0  0
    0.0163    0.5567    0.0000 N   0  0
    0.0159    1.3832    0.0000 N   0  0
 11 12  1  0
  6 11  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
 10  7  2  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
  3  4  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
 20 21  1  0
  9  6  1  0
  3  5  2  0
  2  3  1  0
 10 11  1  0
  4  6  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  2  0
 16 20  1  0
M  END

><pIC50 value against TTDC00102>
5.49485002168009

><pIC50 value against TTDR00928>
5.27572413039921

$$$$

          11280715532D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   15.9720    1.9251    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9707    1.0975    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6838    0.6846    0.0000 N   0  0  0  0  0  0           0  0  0
   17.4031    1.0980    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4000    1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6818    2.3379    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6779    3.1630    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1124    2.3452    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8239    2.7572    0.0000 N   0  0  0  0  0  0           0  0  0
   18.1180    0.6861    0.0000 O   0  0  0  0  0  0           0  0  0
   18.8322    1.0993    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5470    0.6874    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2557    0.6860    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5418    1.0995    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8267    0.6881    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1128    1.1016    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1161    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4030    2.3385    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6869    1.9270    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6883    1.0976    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4021    0.6879    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4045   -0.1372    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6912   -0.5518    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4046    3.1635    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1199    3.5746    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2545   -0.1390    0.0000 O   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  3  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  4 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 18 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 13 26  2  0     0  0
M  END

><pIC50 value against TTDC00102>
7.14874165128093

><pIC50 value against TTDR00928>
6.19382002601611

$$$$

  SciTegic01161211223D

 28 29  0  0  0  0            999 V2000
   -4.2457   -3.7170    0.0000 C   0  0
   -4.2469   -4.5446    0.0000 C   0  0
   -3.5340   -4.9575    0.0000 C   0  0
   -2.8146   -4.5440    0.0000 C   0  0
   -2.8178   -3.7130    0.0000 C   0  0
   -3.5360   -3.3042    0.0000 C   0  0
   -4.9605   -3.3051    0.0000 S   0  0
   -5.6787   -2.8921    0.0000 C   0  0
   -4.5489   -2.5901    0.0000 O   0  0
   -5.3690   -4.0218    0.0000 O   0  0
   -2.0999   -4.9559    0.0000 C   0  0
   -1.3858   -4.5427    0.0000 N   0  0
   -0.6709   -4.9546    0.0000 C   0  0
    0.0431   -4.5414    0.0000 C   0  0
   -0.6702   -5.7795    0.0000 O   0  0
    0.7535   -4.9560    0.0000 N   0  0
    1.4672   -4.5435    0.0000 C   0  0
    1.4668   -3.7176    0.0000 C   0  0
    0.7470   -3.3059    0.0000 C   0  0
    0.0363   -3.7207    0.0000 C   0  0
    0.7433   -2.4809    0.0000 N   0  0
    2.1804   -3.3035    0.0000 C   0  0
    2.8875   -2.8828    0.0000 N   0  0
    2.1802   -4.9546    0.0000 C   0  0
    2.8944   -4.5416    0.0000 C   0  0
    3.6092   -4.9537    0.0000 C   0  0
    4.3234   -4.5407    0.0000 C   0  0
    5.0380   -4.9528    0.0000 O   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 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  1  0
  1  2  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00102>
6.77

><pIC50 value against TTDR00928>
5.27572413039921

$$$$

  SciTegic01161211253D

 31 33  0  0  0  0            999 V2000
    8.8672    1.9846    0.0000 C   0  0
    8.8659    1.1570    0.0000 C   0  0
    9.5789    0.7441    0.0000 C   0  0
   10.2982    1.1575    0.0000 C   0  0
   10.2950    1.9886    0.0000 C   0  0
    9.5769    2.3974    0.0000 C   0  0
    8.1523    2.3966    0.0000 S   0  0
    7.4341    2.8096    0.0000 C   0  0
    8.5639    3.1115    0.0000 O   0  0
    7.7438    1.6798    0.0000 O   0  0
   11.0131    0.7457    0.0000 C   0  0
   11.7271    1.1588    0.0000 N   0  0
   12.4420    0.7470    0.0000 C   0  0
   13.1561    1.1602    0.0000 C   0  0
   12.4428   -0.0780    0.0000 O   0  0
   13.8665    0.7457    0.0000 N   0  0
   14.5801    1.1581    0.0000 C   0  0
   14.5797    1.9841    0.0000 C   0  0
   13.8599    2.3957    0.0000 C   0  0
   13.1492    1.9809    0.0000 C   0  0
   13.8563    3.2207    0.0000 N   0  0
   15.2933    2.3981    0.0000 C   0  0
   16.0004    2.8187    0.0000 N   0  0
   15.2932    0.7470    0.0000 C   0  0
   16.0074    1.1599    0.0000 C   0  0
   16.7221    0.7479    0.0000 C   0  0
   16.7179   -0.0748    0.0000 C   0  0
   17.4318   -0.4867    0.0000 C   0  0
   18.1470   -0.0737    0.0000 C   0  0
   18.1438    0.7556    0.0000 C   0  0
   17.4294    1.1638    0.0000 C   0  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 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
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  1  7  1  0
 29 30  1  0
 13 15  2  0
 30 31  2  0
 31 26  1  0
M  END

><pIC50 value against TTDC00102>
6.45593195564972

><pIC50 value against TTDR00928>
6.45593195564972

$$$$

  SciTegic04301217312D

 30 34  0  0  0  0            999 V2000
    9.8569   -8.8791    0.0000 C   0  0
    9.8557   -9.7065    0.0000 C   0  0
   10.5706  -10.1194    0.0000 C   0  0
   11.2870   -9.7060    0.0000 C   0  0
   11.2841   -8.8755    0.0000 C   0  0
   10.5688   -8.4664    0.0000 C   0  0
    9.1409  -10.1184    0.0000 N   0  0
    9.1423   -8.4668    0.0000 F   0  0
    8.4268   -9.7054    0.0000 C   0  0
    8.3447   -8.8865    0.0000 N   0  0
    7.6764  -10.0420    0.0000 N   0  0
    7.1247   -9.4285    0.0000 C   0  0
    7.5385   -8.7189    0.0000 C   0  0
    7.1309   -8.0079    0.0000 C   0  0
    6.3098   -8.0053    0.0000 N   0  0
    5.8979   -8.7196    0.0000 C   0  0
    6.3078   -9.4277    0.0000 N   0  0
    7.6743  -10.8648    0.0000 C   0  0
    7.0051  -11.3474    0.0000 C   0  0
    7.2573  -12.1329    0.0000 C   0  0
    8.0823  -12.1359    0.0000 C   0  0
    8.3399  -11.3521    0.0000 C   0  0
    5.0729   -8.7203    0.0000 N   0  0
    4.6610   -9.4351    0.0000 C   0  0  1  0  0  0
    3.8370   -9.4310    0.0000 C   0  0
    3.4252  -10.1417    0.0000 C   0  0
    3.8348  -10.8582    0.0000 C   0  0  1  0  0  0
    4.6607  -10.8595    0.0000 C   0  0
    5.0771  -10.1442    0.0000 C   0  0
    3.4202  -11.5715    0.0000 N   0  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
  9 10  2  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 11 18  1  0
 10 13  1  0
 16 23  1  0
 12 11  1  0
 24 23  1  6
 24 25  1  0
 11  9  1  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 27 30  1  1
M  END

><pIC50 value against TTDC00102>
6.63827216398241

><pIC50 value against TTDR00928>
7.50863830616573

$$$$

  SciTegic06011109532D

 25 28  0  0  0  0            999 V2000
   -2.8646    1.1911    0.0000 C   0  0
   -2.1513    1.6056    0.0000 C   0  0
   -2.1536    2.4306    0.0000 O   0  0
   -1.4356    1.1951    0.0000 N   0  0
   -0.7691    1.6819    0.0000 C   0  0
    0.0149    1.4314    0.0000 C   0  0
    0.4981    2.1003    0.0000 C   0  0
    0.0112    2.7664    0.0000 C   0  0
   -0.7726    2.5092    0.0000 S   0  0
    1.3231    2.1025    0.0000 C   0  0
   -2.8623    0.3661    0.0000 C   0  0
    0.2752    0.6469    0.0000 C   0  0
   -0.2071   -0.0224    0.0000 N   0  0
    0.2805   -0.6880    0.0000 C   0  0
    1.0642   -0.4300    0.0000 N   0  0
    1.0608    0.3950    0.0000 N   0  0
   -2.8576   -1.2785    0.0000 C   0  0
   -2.1418   -0.8595    0.0000 C   0  0
   -2.1473   -0.0366    0.0000 C   0  0
   -3.5737   -0.8670    0.0000 C   0  0
   -3.5723   -0.0446    0.0000 C   0  0
   -4.2827    0.3660    0.0000 C   0  0
   -4.9951   -0.0446    0.0000 C   0  0
   -4.9925   -0.8702    0.0000 C   0  0
   -4.2814   -1.2771    0.0000 N   0  0
  1  2  1  0
  2  4  1  0
  6  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  6 12  1  0
 11 21  2  0
  7  8  2  0
 20 17  2  0
  8  9  1  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
 19 11  1  0
  4  5  1  0
  7 10  1  0
 20 21  1  0
  5  6  2  0
 21 22  1  0
  1 11  1  0
 22 23  2  0
 12 13  2  0
 23 24  1  0
  2  3  2  0
 24 25  2  0
 25 20  1  0
M  END

><pIC50 value against TTDC00102>
6.97881070093006

><pIC50 value against TTDR00928>
6.84466396253494

$$$$

  SciTegic06011109532D

 24 26  0  0  0  0            999 V2000
   21.4504  -10.3671    0.0000 C   0  0
   22.1637   -9.9525    0.0000 C   0  0
   22.1614   -9.1276    0.0000 O   0  0
   22.8794  -10.3630    0.0000 N   0  0
   23.5458   -9.8762    0.0000 C   0  0
   24.3299  -10.1267    0.0000 C   0  0
   24.8130   -9.4579    0.0000 C   0  0
   24.3262   -8.7918    0.0000 C   0  0
   23.5423   -9.0490    0.0000 S   0  0
   24.5879  -10.9104    0.0000 C   0  0
   24.0382  -11.5256    0.0000 O   0  0
   25.3956  -11.0788    0.0000 O   0  0
   25.6535  -11.8625    0.0000 C   0  0
   25.6380   -9.4557    0.0000 C   0  0
   21.4527  -11.1921    0.0000 C   0  0
   21.4574  -12.8366    0.0000 C   0  0
   22.1731  -12.4176    0.0000 C   0  0
   22.1677  -11.5948    0.0000 C   0  0
   20.7412  -12.4252    0.0000 C   0  0
   20.7426  -11.6028    0.0000 C   0  0
   20.0322  -11.1921    0.0000 N   0  0
   19.3199  -11.6028    0.0000 C   0  0
   19.3225  -12.4284    0.0000 C   0  0
   20.0335  -12.8353    0.0000 N   0  0
 10 12  1  0
  1  2  1  0
 12 13  1  0
  2  4  1  0
  7 14  1  0
  1 15  1  0
 15 20  2  0
  6  7  1  0
 19 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 15  1  0
  9  5  1  0
  4  5  1  0
 19 20  1  0
  6 10  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  2  3  2  0
 23 24  2  0
 24 19  1  0
M  END

><pIC50 value against TTDC00102>
7.02227639471115

><pIC50 value against TTDR00928>
6.79048498545737

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    3.4694  -22.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4682  -23.6357    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1831  -24.0485    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8995  -23.6352    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8966  -22.8047    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1813  -22.3955    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6096  -22.3895    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1829  -24.8735    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5938  -26.1422    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8488  -25.3576    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7687  -26.1420    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5180  -25.3568    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7143  -25.1826    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1605  -25.7927    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4159  -26.5797    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2191  -26.7501    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7534  -24.0476    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.3256  -22.7993    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3261  -23.6215    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0380  -24.0312    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7533  -23.6195    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7522  -22.7936    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0357  -22.3793    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4665  -22.3808    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1811  -22.7930    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8955  -22.3803    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1814  -23.6180    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6101  -22.7925    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  3  8  1  0     0  0
  2 17  1  0     0  0
  8 12  1  0     0  0
 18  7  1  1     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 11  9  1  0     0  0
  9 10  1  0     0  0
 10  8  2  0     0  0
 18 23  1  0     0  0
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 21 22  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 22 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 25 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.82390874094432

><pIC50 value against TTDR00928>
7.50863830616573

$$$$

  SciTegic04151115542D

 30 34  0  0  0  0            999 V2000
    6.5027   -0.4500    0.0000 C   0  0
    6.5016   -1.2773    0.0000 C   0  0
    7.2164   -1.6902    0.0000 C   0  0
    7.2146   -0.0372    0.0000 C   0  0
    7.9300   -0.4463    0.0000 C   0  0
    7.9307   -1.2732    0.0000 C   0  0
    8.6460   -1.6841    0.0000 C   0  0
    9.3611   -1.2694    0.0000 C   0  0
    9.3563   -0.4394    0.0000 C   0  0
    8.6404   -0.0322    0.0000 C   0  0
   10.0813   -1.6762    0.0000 N   0  0
   10.1708   -2.4964    0.0000 C   0  0
   10.9784   -2.6647    0.0000 N   0  0
   11.3882   -1.9486    0.0000 N   0  0
   10.8337   -1.3378    0.0000 C   0  0
    9.5599   -3.0508    0.0000 O   0  0
   11.0020   -0.5301    0.0000 C   0  0
   11.7872   -0.2766    0.0000 C   0  0
   11.9558    0.5302    0.0000 C   0  0
   11.3401    1.0807    0.0000 N   0  0
   10.5533    0.8188    0.0000 C   0  0
   10.3885    0.0126    0.0000 C   0  0
   12.7395    0.7878    0.0000 N   0  0
   13.3545    0.2379    0.0000 C   0  0
   13.1841   -0.5661    0.0000 C   0  0
   13.7951   -1.1151    0.0000 C   0  0
   14.5805   -0.8613    0.0000 O   0  0
   14.7514   -0.0533    0.0000 C   0  0
   14.1369    0.5011    0.0000 C   0  0
    5.7882   -0.0376    0.0000 N   0  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
  1 30  1  0
M  END

><pIC50 value against TTDC00102>
5.76955107862173

><pIC50 value against TTDR00928>
6.02227639471115

$$$$

  SciTegic01161211223D

 27 28  0  0  0  0            999 V2000
   10.2741   -8.2544    0.0000 C   0  0
   10.2729   -9.0820    0.0000 C   0  0
   10.9858   -9.4950    0.0000 C   0  0
   11.7052   -9.0815    0.0000 C   0  0
   11.7020   -8.2504    0.0000 C   0  0
   10.9838   -7.8417    0.0000 C   0  0
    9.5593   -7.8426    0.0000 S   0  0
    8.8411   -7.4295    0.0000 C   0  0
    9.9709   -7.1276    0.0000 O   0  0
    9.1508   -8.5592    0.0000 O   0  0
   12.4199   -9.4933    0.0000 C   0  0
   13.1340   -9.0802    0.0000 N   0  0
   13.8489   -9.4920    0.0000 C   0  0
   14.5629   -9.0788    0.0000 C   0  0
   13.8496  -10.3170    0.0000 O   0  0
   15.2733   -9.4934    0.0000 N   0  0
   15.9870   -9.0809    0.0000 C   0  0
   15.9866   -8.2551    0.0000 C   0  0
   15.2668   -7.8433    0.0000 C   0  0
   14.5561   -8.2581    0.0000 C   0  0
   15.2631   -7.0183    0.0000 N   0  0
   16.7002   -7.8409    0.0000 C   0  0
   17.4073   -7.4203    0.0000 N   0  0
   16.7000   -9.4920    0.0000 O   0  0
   17.4142   -9.0791    0.0000 C   0  0
   18.1290   -9.4911    0.0000 C   0  0
   17.4137   -8.2541    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
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 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 25 27  1  0
M  END

><pIC50 value against TTDC00102>
7.824

><pIC50 value against TTDR00928>
6.60205999132796

$$$$

  SciTegic04301217312D

 26 29  0  0  0  0            999 V2000
   10.8986   -4.8000    0.0000 C   0  0
   10.8974   -5.6273    0.0000 C   0  0
   11.6122   -6.0402    0.0000 C   0  0
   12.3287   -5.6269    0.0000 C   0  0
   12.3258   -4.7963    0.0000 C   0  0
   11.6104   -4.3872    0.0000 C   0  0
   10.1826   -6.0393    0.0000 N   0  0
   10.1840   -4.3876    0.0000 F   0  0
    9.4685   -5.6262    0.0000 C   0  0
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    8.7180   -5.9628    0.0000 N   0  0
    8.1664   -5.3494    0.0000 C   0  0
    8.5802   -4.6398    0.0000 C   0  0
    8.1726   -3.9288    0.0000 C   0  0
    7.3514   -3.9261    0.0000 N   0  0
    6.9395   -4.6404    0.0000 C   0  0
    7.3495   -5.3485    0.0000 N   0  0
    8.7159   -6.7857    0.0000 C   0  0
    8.0468   -7.2682    0.0000 C   0  0
    8.2989   -8.0538    0.0000 C   0  0
    9.1240   -8.0567    0.0000 C   0  0
    9.3816   -7.2730    0.0000 C   0  0
    6.1145   -4.6411    0.0000 N   0  0
    5.7026   -5.3560    0.0000 C   0  0
    4.8776   -5.3567    0.0000 C   0  0
    6.1158   -6.0701    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
  9 10  2  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 11 18  1  0
 10 13  1  0
 16 23  1  0
 12 11  1  0
 23 24  1  0
 11  9  1  0
 24 25  1  0
  5  6  2  0
 24 26  1  0
M  END

><pIC50 value against TTDC00102>
6.09691001300806

><pIC50 value against TTDR00928>
6.95860731484177

$$$$

  SciTegic06011109532D

 25 28  0  0  0  0            999 V2000
    5.2689   -9.3397    0.0000 C   0  0
    5.9822   -8.9252    0.0000 C   0  0
    5.9800   -8.1002    0.0000 O   0  0
    6.6980   -9.3356    0.0000 N   0  0
    7.3644   -8.8488    0.0000 C   0  0
    8.1484   -9.0993    0.0000 C   0  0
    8.6316   -8.4305    0.0000 C   0  0
    8.1448   -7.7644    0.0000 C   0  0
    7.3609   -8.0216    0.0000 S   0  0
    5.2713  -10.1647    0.0000 C   0  0
    8.4088   -9.8839    0.0000 C   0  0
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    8.4140  -11.2188    0.0000 C   0  0
    9.1977  -10.9608    0.0000 N   0  0
    9.1944  -10.1358    0.0000 N   0  0
    5.2759  -11.8092    0.0000 C   0  0
    5.9917  -11.3902    0.0000 C   0  0
    5.9862  -10.5674    0.0000 C   0  0
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    3.1385  -10.5754    0.0000 C   0  0
    3.1410  -11.4010    0.0000 C   0  0
    3.8521  -11.8079    0.0000 N   0  0
    9.4566   -8.4283    0.0000 Br  0  0
  2  4  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6 11  1  0
 10 20  2  0
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 19 16  2  0
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 16 17  1  0
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 17 18  2  0
 18 10  1  0
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  4  5  1  0
 19 20  1  0
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 20 21  1  0
 11 12  2  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  2  3  2  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
  7 25  1  0
M  END

><pIC50 value against TTDC00102>
7.3767507096021

><pIC50 value against TTDR00928>
7.46852108295774

$$$$

  SciTegic03291108512D

 24 26  0  0  0  0            999 V2000
   -1.5758    3.5086    0.0000 Br  0  0
   -0.7152   -2.8493    0.0000 Cl  0  0
   -0.9084    2.1987    0.0000 O   0  0
    0.1421    0.8329    0.0000 O   0  0
   -1.6851   -1.5144    0.0000 N   0  0
   -1.0140   -0.0070    0.0000 N   0  0
   -3.3260   -1.6868    0.0000 N   0  0
   -0.8646   -1.4281    0.0000 C   0  0
   -0.5290   -0.6745    0.0000 C   0  0
   -0.3797   -2.0956    0.0000 C   0  0
   -0.6784    0.7467    0.0000 C   0  0
   -1.1633    1.4141    0.0000 C   0  0
    0.2914   -0.5882    0.0000 C   0  0
   -2.0206   -2.2680    0.0000 C   0  0
   -2.1700   -0.8469    0.0000 C   0  0
    0.4408   -2.0093    0.0000 C   0  0
    0.7764   -1.2557    0.0000 C   0  0
   -1.9883    1.4141    0.0000 C   0  0
   -1.5758    2.6836    0.0000 C   0  0
   -2.8411   -2.3543    0.0000 C   0  0
   -2.9905   -0.9332    0.0000 C   0  0
   -2.2433    2.1987    0.0000 C   0  0
   -4.1465   -1.7731    0.0000 C   0  0
   -4.4821   -2.5268    0.0000 C   0  0
  1 19  1  0
  2 10  1  0
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  3 19  1  0
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 10 16  1  0
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 13 17  1  0
 14 20  1  0
 15 21  1  0
 16 17  2  0
 18 22  1  0
 19 22  2  0
 23 24  1  0
M  END

><pIC50 value against TTDC00102>
6.44369749923271

><pIC50 value against TTDR00928>
5.95860731484178

$$$$

  Mrv0541 04051115152D          

 35 39  0  0  0  0            999 V2000
    0.2779    0.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128    0.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329   -0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5067    0.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6782    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    1.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2309    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9454    3.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    3.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    2.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0479   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -1.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1482   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6633   -0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6566   -2.9990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2975   -2.8265    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1014   -2.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -2.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2575   -1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7725   -0.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0780   -1.3192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4135   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9286    0.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  3  2  0  0  0  0
  9  2  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
 15  4  1  0  0  0  0
 16  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 15 21  1  0  0  0  0
 16 24  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

><pIC50 value against TTDC00102>
8.69897000433602

><pIC50 value against TTDR00928>
8.79588001734407

$$$$

  SciTegic01161211223D

 37 40  0  0  0  0            999 V2000
    8.3362    2.2919    0.0000 C   0  0
    8.3350    1.4642    0.0000 C   0  0
    9.0479    1.0512    0.0000 C   0  0
    9.7674    1.4648    0.0000 C   0  0
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    7.6213    2.7038    0.0000 S   0  0
    6.9031    3.1169    0.0000 C   0  0
    8.0330    3.4189    0.0000 O   0  0
    7.2128    1.9871    0.0000 O   0  0
   10.4822    1.0529    0.0000 C   0  0
   11.1964    1.4661    0.0000 N   0  0
   11.9114    1.0542    0.0000 C   0  0
   12.6254    1.4674    0.0000 C   0  0
   11.9120    0.2291    0.0000 O   0  0
   13.3359    1.0528    0.0000 N   0  0
   14.0496    1.4653    0.0000 C   0  0
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   13.3294    2.7030    0.0000 C   0  0
   12.6186    2.2882    0.0000 C   0  0
   13.3256    3.5281    0.0000 N   0  0
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   15.4700    3.1261    0.0000 N   0  0
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   16.0963    0.8799    0.0000 C   0  0
   15.5161    1.4637    0.0000 C   0  0
   14.3223   -0.3025    0.0000 C   0  0
   14.5333   -1.1002    0.0000 N   0  0
   13.9481   -1.6817    0.0000 C   0  0
   13.1517   -1.4657    0.0000 C   0  0
   12.9449   -0.6691    0.0000 C   0  0
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   11.5633   -1.0346    0.0000 C   0  0
   11.7779   -1.8357    0.0000 C   0  0
   12.5729   -2.0482    0.0000 C   0  0
  7  9  2  0
 18 19  1  0
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 19 20  2  0
 20 14  1  0
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 29 30  1  0
 13 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 14 16  2  0
 32 33  2  0
  7  8  1  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 17 18  2  0
 36 37  2  0
 37 32  1  0
M  END

><pIC50 value against TTDC00102>
5.70114692359029

><pIC50 value against TTDR00928>
5.09636748391576

$$$$

  SciTegic01161211223D

 28 29  0  0  0  0            999 V2000
   10.0449  -11.8110    0.0000 C   0  0
   10.0436  -12.6385    0.0000 C   0  0
   10.7566  -13.0514    0.0000 C   0  0
   11.4758  -12.6381    0.0000 C   0  0
   11.4728  -11.8069    0.0000 C   0  0
   10.7546  -11.3982    0.0000 C   0  0
    9.3301  -11.3991    0.0000 S   0  0
    8.6119  -10.9860    0.0000 C   0  0
    9.7417  -10.6841    0.0000 O   0  0
    8.9215  -12.1158    0.0000 O   0  0
   12.1907  -13.0499    0.0000 C   0  0
   12.9048  -12.6368    0.0000 N   0  0
   13.6196  -13.0486    0.0000 C   0  0
   14.3337  -12.6354    0.0000 C   0  0
   13.6203  -13.8736    0.0000 O   0  0
   15.0440  -13.0499    0.0000 N   0  0
   15.7576  -12.6374    0.0000 C   0  0
   15.7574  -11.8115    0.0000 C   0  0
   15.0374  -11.3999    0.0000 C   0  0
   14.3269  -11.8147    0.0000 C   0  0
   15.0338  -10.5750    0.0000 N   0  0
   16.4708  -11.3975    0.0000 C   0  0
   16.4723  -13.0496    0.0000 O   0  0
   17.1866  -12.6369    0.0000 C   0  0
   17.9011  -13.0490    0.0000 C   0  0
   17.1863  -11.8084    0.0000 C   0  0
   17.8998  -11.3942    0.0000 C   0  0
   18.6080  -10.9769    0.0000 C   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 17 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 22 26  2  0
 12 13  1  0
 26 27  1  0
  1  2  2  0
 27 28  3  0
M  END

><pIC50 value against TTDC00102>
7.10237290870956

><pIC50 value against TTDR00928>
5.85387196432176

$$$$

  SciTegic11151111262D

 27 30  0  0  0  0            999 V2000
    3.2041    1.4370    0.0000 C   0  0
    4.0280    1.4358    0.0000 C   0  0
    4.4390    2.1475    0.0000 N   0  0
    4.0275    2.8609    0.0000 C   0  0
    3.2005    2.8580    0.0000 C   0  0
    2.7932    2.1457    0.0000 C   0  0
   -0.5026   -0.7104    0.0000 C   0  0
    0.3212   -0.7115    0.0000 N   0  0
    0.7323    0.0002    0.0000 C   0  0
    0.3207    0.7135    0.0000 N   0  0
   -0.5062    0.7107    0.0000 C   0  0
   -0.9136   -0.0016    0.0000 C   0  0
    1.5573    0.0041    0.0000 N   0  0
    1.9667    0.7210    0.0000 C   0  0
    2.7914    0.7212    0.0000 C   0  0
   -0.9153   -1.4254    0.0000 C   0  0
   -1.7410   -1.4219    0.0000 C   0  0
   -2.2225   -0.7554    0.0000 N   0  0
   -2.2261   -2.0905    0.0000 S   0  0
   -3.0121   -1.8342    0.0000 C   0  0
   -3.0087   -1.0074    0.0000 C   0  0
   -3.7219   -0.5928    0.0000 C   0  0
   -4.4390   -1.0039    0.0000 C   0  0
   -4.4384   -1.8339    0.0000 C   0  0
   -3.7246   -2.2448    0.0000 C   0  0
   -0.5039   -2.1412    0.0000 C   0  0
   -0.0930   -2.8609    0.0000 N   0  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  1  0
 15  1  1  0
  7  8  2  0
  7 16  1  0
 16 17  2  0
 16 26  1  0
 18 21  1  0
  8  9  1  0
  4  5  1  0
 17 18  1  0
 20 19  1  0
 19 17  1  0
  9 10  2  0
  2  3  1  0
 20 21  2  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
 25 20  1  0
  6  1  1  0
  9 13  1  0
 26 27  3  0
M  END

><pIC50 value against TTDC00102>
6.82390874094432

><pIC50 value against TTDR00928>
7.15490195998574

$$$$

  SciTegic11081110012D

 22 24  0  0  0  0            999 V2000
   -4.4014    0.1250    0.0000 C   0  0
   -4.4026   -0.7023    0.0000 C   0  0
   -3.6878   -1.1152    0.0000 C   0  0
   -2.9713   -0.7019    0.0000 C   0  0
   -2.9742    0.1287    0.0000 C   0  0
   -3.6896    0.5378    0.0000 C   0  0
   -3.6920    1.3628    0.0000 N   0  0
   -2.9769    1.7767    0.0000 C   0  0
   -2.9774    2.5981    0.0000 C   0  0
   -3.6913    3.0124    0.0000 N   0  0
   -4.4063    2.5990    0.0000 C   0  0
   -4.4075    1.7713    0.0000 C   0  0
   -2.2613    0.5439    0.0000 N   0  0
   -1.5453    0.1341    0.0000 C   0  0
   -0.8323    0.5492    0.0000 C   0  0
   -1.5421   -0.6909    0.0000 O   0  0
   -0.0758    0.2117    0.0000 O   0  0
    0.4740    0.8269    0.0000 C   0  0
    0.0587    1.5398    0.0000 C   0  0
   -0.7475    1.3652    0.0000 C   0  0
    1.2948    0.7437    0.0000 Br  0  0
   -5.1160    0.5374    0.0000 Cl  0  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
  1 22  1  0
M  END

><pIC50 value against TTDC00102>
5.38721614328026

><pIC50 value against TTDR00928>
5.00436480540245

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     1  0            999 V2000
    5.1639   -2.9291    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1651   -3.7565    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4503   -4.1694    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7338   -3.7560    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7367   -2.9255    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4521   -2.5164    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4574   -1.6942    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7425   -1.2802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7446   -0.4560    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4609   -0.0448    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1764   -0.4639    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1708   -1.2867    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0312   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3157   -0.4524    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3174   -1.2761    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6027   -1.6867    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8883   -1.2724    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8930   -0.4431    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6083   -0.0362    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8799   -4.1684    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5940   -3.7554    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3088   -4.1673    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5934   -2.9304    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3070   -4.9926    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0176   -5.4044    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7342   -4.9949    0.0000 C   0  0  1  0  0  0           0  0  0
    8.7356   -4.1689    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0203   -3.7525    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4475   -5.4095    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4450   -6.2345    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1715   -1.6826    0.0000 F   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 22 21  1  1     0  0
  5  6  2  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
  9 13  1  0     0  0
 22 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  2  2  0     0  0
 26 29  1  1     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 17 31  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.05551732784983

><pIC50 value against TTDR00928>
7.82390874094432

$$$$

  SciTegic04301217312D

 31 35  0  0  0  0            999 V2000
   11.7861    3.4875    0.0000 C   0  0
   11.7849    2.6602    0.0000 C   0  0
   12.4997    2.2473    0.0000 C   0  0
   13.2162    2.6606    0.0000 C   0  0
   13.2133    3.4912    0.0000 C   0  0
   12.4979    3.9003    0.0000 C   0  0
   11.0701    2.2482    0.0000 N   0  0
   11.0715    3.8999    0.0000 F   0  0
   10.3560    2.6613    0.0000 C   0  0
   10.2738    3.4802    0.0000 N   0  0
    9.6055    2.3247    0.0000 N   0  0
    9.0539    2.9381    0.0000 C   0  0
    9.4677    3.6477    0.0000 C   0  0
    9.0601    4.3663    0.0000 C   0  0
    8.2389    4.3636    0.0000 N   0  0
    7.8270    3.6471    0.0000 C   0  0
    8.2370    2.9390    0.0000 N   0  0
    9.6034    1.5018    0.0000 C   0  0
    8.9343    1.0193    0.0000 C   0  0
    9.1864    0.2337    0.0000 C   0  0
   10.0115    0.2308    0.0000 C   0  0
   10.2691    1.0145    0.0000 C   0  0
    7.0020    3.6464    0.0000 N   0  0
    6.5901    2.9315    0.0000 C   0  0
    5.7658    2.9363    0.0000 C   0  0
    5.3540    2.2223    0.0000 C   0  0
    5.7672    1.5072    0.0000 C   0  0
    6.5965    1.5105    0.0000 C   0  0
    7.0045    2.2251    0.0000 C   0  0
    5.3563    0.7918    0.0000 O   0  0
    4.5313    0.7900    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
  9 10  2  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 11 18  1  0
 10 13  1  0
 16 23  1  0
 12 11  1  0
 23 24  1  0
 11  9  1  0
 24 25  2  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 12 13  2  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
 13 14  1  0
 27 30  1  0
  2  7  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00102>
5.95860731484178

><pIC50 value against TTDR00928>
6.67778070526608

$$$$

  CDK    9/16/09,10:6

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.5777    0.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -1.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0050    0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896    0.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230   -1.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    1.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9499    1.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926    2.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    2.5492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151    1.7638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223    1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050    1.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0584   -2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146   -3.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396   -3.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3932   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3306    0.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0  0  0  0 
 12  8  1  0  0  0  0 
  6  1  1  0  0  0  0 
 13 12  1  1  0  0  0 
  1  2  2  0  0  0  0 
  7 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
  4  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  6  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
 15 16  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 
 14 20  1  0  0  0  0 
  4  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 10  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 14  1  0  0  0  0 
 10 11  1  0  0  0  0 
 17 24  1  6  0  0  0 
M  END

><pIC50 value against TTDC00102>
7.92081875395237

><pIC50 value against TTDR00928>
7.79588001734407

$$$$

  SciTegic11081110012D

 26 29  0  0  0  0            999 V2000
   13.1379    1.9790    0.0000 C   0  0
   13.8057    2.4634    0.0000 O   0  0
   13.5514    3.2483    0.0000 C   0  0
   12.7263    3.2489    0.0000 C   0  0
   12.4709    2.4645    0.0000 O   0  0
   12.4277   -0.9083    0.0000 C   0  0
   12.4266   -1.7357    0.0000 C   0  0
   13.1414   -2.1485    0.0000 C   0  0
   13.8578   -1.7352    0.0000 C   0  0
   13.8550   -0.9047    0.0000 C   0  0
   13.1396   -0.4955    0.0000 C   0  0
   11.7132   -0.4960    0.0000 C   0  0
   13.1371    0.3295    0.0000 N   0  0
   13.8523    0.7434    0.0000 C   0  0
   13.8518    1.5648    0.0000 C   0  0
   12.4228    1.5656    0.0000 C   0  0
   12.4217    0.7380    0.0000 C   0  0
   14.5679   -0.4895    0.0000 N   0  0
   15.2839   -0.8993    0.0000 C   0  0
   15.9968   -0.4841    0.0000 C   0  0
   15.2870   -1.7243    0.0000 O   0  0
   16.7492   -0.8198    0.0000 O   0  0
   17.2989   -0.2046    0.0000 C   0  0
   16.8837    0.5084    0.0000 C   0  0
   16.0774    0.3337    0.0000 C   0  0
   18.1197   -0.2878    0.0000 F   0  0
 11 13  1  0
 13 14  1  0
  6  7  2  0
  2  3  1  0
  7  8  1  0
  3  4  1  0
 13 17  1  0
 14 15  1  0
 15  1  1  0
  1 16  1  0
 16 17  1  0
  8  9  2  0
 10 18  1  0
  4  5  1  0
 18 19  1  0
  9 10  1  0
 19 20  1  0
  5  1  1  0
 19 21  2  0
 20 22  1  0
 10 11  2  0
 11  6  1  0
  1  2  1  0
  6 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 23 26  1  0
M  END

><pIC50 value against TTDC00102>
6.67778070526608

><pIC50 value against TTDR00928>
6.38721614328026

$$$$

  SciTegic04151115542D

 35 40  0  0  0  0            999 V2000
   -4.2681  -14.1416    0.0000 C   0  0
   -4.2693  -14.9690    0.0000 C   0  0
   -3.5544  -15.3819    0.0000 C   0  0
   -3.5562  -13.7289    0.0000 C   0  0
   -2.8409  -14.1380    0.0000 C   0  0
   -2.8401  -14.9648    0.0000 C   0  0
   -2.1248  -15.3758    0.0000 C   0  0
   -1.4098  -14.9610    0.0000 C   0  0
   -1.4145  -14.1311    0.0000 C   0  0
   -2.1304  -13.7238    0.0000 C   0  0
   -0.6895  -15.3679    0.0000 N   0  0
   -0.6000  -16.1880    0.0000 C   0  0
    0.2076  -16.3564    0.0000 N   0  0
    0.6173  -15.6403    0.0000 N   0  0
    0.0629  -15.0295    0.0000 C   0  0
   -1.2110  -16.7424    0.0000 O   0  0
    0.2312  -14.2218    0.0000 C   0  0
    1.0164  -13.9683    0.0000 C   0  0
    1.1849  -13.1615    0.0000 C   0  0
    0.5693  -12.6110    0.0000 N   0  0
   -0.2175  -12.8728    0.0000 C   0  0
   -0.3823  -13.6791    0.0000 C   0  0
    1.9687  -12.9038    0.0000 N   0  0
    2.5837  -13.4537    0.0000 C   0  0
    2.4133  -14.2578    0.0000 C   0  0
    3.0243  -14.8067    0.0000 C   0  0
    3.8097  -14.5530    0.0000 O   0  0
    3.9806  -13.7449    0.0000 C   0  0
    3.3660  -13.1905    0.0000 C   0  0
    0.5461  -17.1088    0.0000 C   0  0
    0.0617  -17.7772    0.0000 C   0  0
    0.3969  -18.5271    0.0000 C   0  0
    1.2176  -18.6144    0.0000 N   0  0
    1.7021  -17.9454    0.0000 C   0  0
    1.3658  -17.1892    0.0000 C   0  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 13 30  1  0
 30 31  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00102>
5.34678748622466

><pIC50 value against TTDR00928>
6.79588001734407

$$$$

  SciTegic01161211242D

 31 35  0  0  0  0            999 V2000
   12.2887   -6.6279    0.0000 C   0  0
   12.2887   -7.4576    0.0000 C   0  0
   13.0033   -7.8701    0.0000 N   0  0
   13.7223   -7.4576    0.0000 C   0  0
   13.7223   -6.6279    0.0000 N   0  0
   13.0033   -6.2108    0.0000 C   0  0
   14.4362   -7.8711    0.0000 N   0  0
   15.1514   -7.4596    0.0000 C   0  0
   15.8622   -7.8771    0.0000 C   0  0
   16.5768   -7.4662    0.0000 C   0  0
   16.5784   -6.6403    0.0000 C   0  0
   15.8594   -6.2268    0.0000 C   0  0
   15.1478   -6.6401    0.0000 C   0  0
   13.0041   -5.3894    0.0000 C   0  0
   13.7197   -4.9764    0.0000 C   0  0
   13.7189   -4.1521    0.0000 C   0  0
   13.0033   -3.7398    0.0000 C   0  0
   12.2869   -4.1577    0.0000 C   0  0
   12.2912   -4.9806    0.0000 C   0  0
   17.2903   -6.2237    0.0000 N   0  0
   17.9587   -6.7074    0.0000 C   0  0
   18.6252   -6.2211    0.0000 N   0  0
   18.3688   -5.4369    0.0000 C   0  0
   17.5437   -5.4386    0.0000 N   0  0
   11.5704   -3.7487    0.0000 N   0  0
   11.5697   -2.9265    0.0000 C   0  0
   10.8573   -2.5176    0.0000 C   0  0
   10.1423   -2.9302    0.0000 O   0  0
   10.1444   -3.7562    0.0000 C   0  0
   10.8613   -4.1696    0.0000 C   0  0
   18.8524   -4.7685    0.0000 C   0  0
  1  2  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  6 14  1  0
 20 21  1  0
  2  3  2  0
  9 10  1  0
  3  4  1  0
 10 11  2  0
  4  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 20  1  0
 11 12  1  0
 18 25  1  0
 25 26  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
  4  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 23 31  1  0
M  END

><pIC50 value against TTDC00102>
6.94692155651658

><pIC50 value against TTDR00928>
6.4089353929735

$$$$

          11280715532D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
   -0.2583  -18.8878    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2595  -19.7154    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4534  -20.1282    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1728  -19.7149    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1696  -18.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4514  -18.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4476  -17.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8821  -18.4677    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.8876  -20.1267    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6017  -19.7135    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3166  -20.1254    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9746  -20.1268    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6885  -19.7133    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4035  -20.1248    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1174  -19.7112    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1141  -18.8879    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8271  -18.4745    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5432  -18.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5417  -19.7153    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8281  -20.1249    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9758  -20.9518    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.2575  -18.4734    0.0000 S   0  0  3  0  0  0           0  0  0
   -5.9766  -18.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8450  -17.7590    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.6701  -19.1879    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6009  -18.8885    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  4  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
 12 21  2  0     0  0
  2  3  1  0     0  0
 18 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
  2 12  1  0     0  0
 22 25  2  0     0  0
  6  1  1  0     0  0
 10 26  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.1249387366083

><pIC50 value against TTDR00928>
6.38721614328026

$$$$

  SciTegic04151115542D

 26 30  0  0  0  0            999 V2000
   -5.1848  -13.1208    0.0000 C   0  0
   -5.1859  -13.9482    0.0000 C   0  0
   -4.4711  -14.3610    0.0000 C   0  0
   -4.4729  -12.7080    0.0000 C   0  0
   -3.7575  -13.1172    0.0000 C   0  0
   -3.7568  -13.9440    0.0000 C   0  0
   -3.0415  -14.3550    0.0000 C   0  0
   -2.3264  -13.9402    0.0000 C   0  0
   -2.3312  -13.1102    0.0000 C   0  0
   -3.0471  -12.7030    0.0000 C   0  0
   -1.6062  -14.3471    0.0000 N   0  0
   -1.5167  -15.1672    0.0000 C   0  0
   -0.7091  -15.3356    0.0000 N   0  0
   -0.2993  -14.6195    0.0000 N   0  0
   -0.8538  -14.0086    0.0000 C   0  0
   -2.1276  -15.7216    0.0000 O   0  0
   -0.6855  -13.2010    0.0000 C   0  0
    0.0997  -12.9475    0.0000 C   0  0
    0.2683  -12.1407    0.0000 C   0  0
   -0.3474  -11.5901    0.0000 N   0  0
   -1.1342  -11.8520    0.0000 C   0  0
   -1.2990  -12.6582    0.0000 C   0  0
    1.0520  -11.8830    0.0000 N   0  0
    1.6670  -12.4329    0.0000 C   0  0
    1.9285  -13.2150    0.0000 C   0  0
    2.4784  -12.6000    0.0000 C   0  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 25 24  1  0
 26 25  1  0
 24 26  1  0
  2  3  1  0
  5  6  1  0
M  END

><pIC50 value against TTDC00102>
5.4089353929735

><pIC50 value against TTDR00928>
6.88605664769316

$$$$

  SciTegic01161211242D

 38 43  0  0  0  0            999 V2000
   -3.9966  -25.4098    0.0000 C   0  0
   -3.9966  -26.2394    0.0000 C   0  0
   -3.2822  -26.6519    0.0000 N   0  0
   -2.5631  -26.2394    0.0000 C   0  0
   -2.5631  -25.4098    0.0000 N   0  0
   -3.2822  -24.9927    0.0000 C   0  0
   -1.8492  -26.6529    0.0000 N   0  0
   -1.1342  -26.2414    0.0000 C   0  0
   -0.4234  -26.6589    0.0000 C   0  0
    0.2911  -26.2480    0.0000 C   0  0
    0.2927  -25.4221    0.0000 C   0  0
   -0.4262  -25.0088    0.0000 C   0  0
   -1.1378  -25.4220    0.0000 C   0  0
   -3.2813  -24.1713    0.0000 C   0  0
   -2.5657  -23.7584    0.0000 C   0  0
   -2.5666  -22.9342    0.0000 C   0  0
   -3.2822  -22.5219    0.0000 C   0  0
   -3.9984  -22.9398    0.0000 C   0  0
   -3.9941  -23.7626    0.0000 C   0  0
    1.0045  -25.0056    0.0000 N   0  0
    1.6729  -25.4892    0.0000 C   0  0
    2.3395  -25.0030    0.0000 N   0  0
    2.0829  -24.2189    0.0000 C   0  0
    1.2581  -24.2206    0.0000 N   0  0
   -4.7149  -22.5308    0.0000 N   0  0
   -4.7157  -21.7087    0.0000 C   0  0
   -5.4280  -21.2998    0.0000 C   0  0
   -6.1429  -21.7123    0.0000 O   0  0
   -6.1408  -22.5383    0.0000 C   0  0
   -5.4238  -22.9517    0.0000 C   0  0
    2.5668  -23.5500    0.0000 N   0  0
   -1.8525  -22.5210    0.0000 F   0  0
    3.3923  -23.5386    0.0000 C   0  0
    3.7933  -22.8212    0.0000 C   0  0
    3.3726  -22.1106    0.0000 N   0  0
    2.5462  -22.1221    0.0000 C   0  0
    2.1406  -22.8441    0.0000 C   0  0
    3.7762  -21.3911    0.0000 C   0  0
 18 19  2  0
 19 14  1  0
  6 14  1  0
 20 21  1  0
  2  3  2  0
  9 10  1  0
  3  4  1  0
 10 11  2  0
  4  5  2  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 20  1  0
 11 12  1  0
 18 25  1  0
 25 26  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
  4  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 23 31  1  0
  1  2  1  0
 16 32  1  0
 31 33  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
 31 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  8  9  2  0
 35 38  1  0
M  END

><pIC50 value against TTDC00102>
6.99139982823808

><pIC50 value against TTDR00928>
6.87614835903291

$$$$

  SciTegic02211115552D

 25 28  0  0  0  0            999 V2000
   17.5538  -10.1167    0.0000 C   0  0
   16.8452  -10.5410    0.0000 N   0  0
   16.1241  -10.1399    0.0000 C   0  0
   15.4162  -10.5637    0.0000 C   0  0
   16.1110   -9.3149    0.0000 O   0  0
   15.4294  -11.3886    0.0000 C   0  0
   15.4542  -13.0374    0.0000 C   0  0
   16.1644  -12.6090    0.0000 C   0  0
   16.1481  -11.7863    0.0000 C   0  0
   14.7327  -12.6354    0.0000 C   0  0
   14.7206  -11.8152    0.0000 C   0  0
   14.0052  -11.4172    0.0000 C   0  0
   13.3015  -11.8386    0.0000 C   0  0
   13.3177  -12.6619    0.0000 C   0  0
   14.0335  -13.0562    0.0000 C   0  0
   18.3367  -10.3710    0.0000 C   0  0
   18.8214   -9.7027    0.0000 S   0  0
   18.3356   -9.0351    0.0000 C   0  0
   17.5507   -9.2910    0.0000 C   0  0
   18.5907  -11.1505    0.0000 C   0  0
   18.1059  -11.8182    0.0000 N   0  0
   18.5912  -12.4855    0.0000 N   0  0
   19.3758  -12.2302    0.0000 C   0  0
   19.3754  -11.4052    0.0000 C   0  0
   20.0436  -12.7148    0.0000 C   0  0
  6 11  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
 10  7  2  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
  3  4  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19  1  1  0
 20 21  2  0
  9  6  1  0
  3  5  2  0
  2  3  1  0
 10 11  1  0
  4  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 16 20  1  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDC00102>
5.46852108295775

><pIC50 value against TTDR00928>
5.0268721464003

$$$$

  SciTegic06011109532D

 25 28  0  0  0  0            999 V2000
   21.3263   -3.9693    0.0000 C   0  0
   22.0396   -3.5548    0.0000 C   0  0
   22.0372   -2.7297    0.0000 O   0  0
   22.7552   -3.9653    0.0000 N   0  0
   23.4217   -3.4784    0.0000 C   0  0
   24.2058   -3.7289    0.0000 C   0  0
   24.6890   -3.0601    0.0000 C   0  0
   24.2021   -2.3940    0.0000 C   0  0
   23.4183   -2.6512    0.0000 S   0  0
   21.3285   -4.7943    0.0000 C   0  0
   24.4661   -4.5135    0.0000 C   0  0
   23.9838   -5.1828    0.0000 N   0  0
   24.4714   -5.8484    0.0000 C   0  0
   25.2551   -5.5904    0.0000 N   0  0
   25.2517   -4.7654    0.0000 N   0  0
   21.3333   -6.4389    0.0000 C   0  0
   22.0490   -6.0199    0.0000 C   0  0
   22.0435   -5.1970    0.0000 C   0  0
   20.6171   -6.0275    0.0000 C   0  0
   20.6185   -5.2051    0.0000 C   0  0
   19.9081   -4.7944    0.0000 C   0  0
   19.1957   -5.2051    0.0000 C   0  0
   19.1983   -6.0306    0.0000 N   0  0
   19.9094   -6.4376    0.0000 C   0  0
   25.5140   -3.0579    0.0000 Cl  0  0
  2  4  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 11  1  0
  6 11  1  0
 10 20  2  0
  6  7  1  0
 19 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 10  1  0
  9  5  1  0
  4  5  1  0
 19 20  1  0
  1 10  1  0
 20 21  1  0
 11 12  2  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
  2  3  2  0
 23 24  2  0
 24 19  1  0
  1  2  1  0
  7 25  1  0
M  END

><pIC50 value against TTDC00102>
7.85387196432176

><pIC50 value against TTDR00928>
7.95860731484177

$$$$

          05080814032D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
   -3.7264  -10.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7276  -11.0107    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0128  -11.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2963  -11.0102    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2992  -10.1797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0146   -9.7705    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0130  -12.2485    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6021  -13.5172    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3471  -12.7326    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4271  -13.5170    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6778  -12.7318    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4815  -12.5576    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0353  -13.1677    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7799  -13.9547    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9768  -14.1251    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4424  -11.4226    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5863   -9.7645    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8703  -10.1743    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.8698  -11.0010    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1578  -11.4108    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1601   -9.7588    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2720  -11.4116    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9879  -11.0012    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.2590  -14.7050    0.0000 C   0  0  0  0  0  0           0  0  0
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 30 31  1  0     0  0
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 29 32  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.82390874094432

><pIC50 value against TTDR00928>
7.31875876262441

$$$$

  SciTegic02211115552D

 20 21  0  0  0  0            999 V2000
    9.2522    2.3214    0.0000 C   0  0
   10.0465    2.0971    0.0000 C   0  0
   10.5065    2.7817    0.0000 S   0  0
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   11.2790    1.3675    0.0000 O   0  0
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 17 18  1  0
  2  7  1  0
 18 19  2  0
 19 14  1  0
  4  5  2  0
 10 20  1  0
M  END

><pIC50 value against TTDC00102>
6.52287874528034

><pIC50 value against TTDR00928>
6.15490195998574

$$$$

  SciTegic02211115552D

 21 22  0  0  0  0            999 V2000
   -0.3687   -3.3244    0.0000 C   0  0
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   -5.3866   -2.1718    0.0000 O   0  0
   -5.4013   -1.3469    0.0000 C   0  0
  5  1  1  0
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  1  2  2  0
 11 12  1  0
  1  6  1  0
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  2  3  1  0
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 16 17  2  0
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 17 18  1  0
  2  7  1  0
 18 19  2  0
 19 14  1  0
  4  5  2  0
 17 20  1  0
  8 10  1  0
 20 21  1  0
M  END

><pIC50 value against TTDC00102>
6.09691001300806

><pIC50 value against TTDR00928>
6

$$$$

  SciTegic11081110012D

 28 31  0  0  0  0            999 V2000
   -3.9598  -21.0250    0.0000 C   0  0
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   -4.6743  -20.6126    0.0000 Cl  0  0
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  6  1  1  0
 26 27  1  0
  5 13  1  0
 27 28  2  0
 28 23  1  0
M  END

><pIC50 value against TTDC00102>
5.92081875395237

><pIC50 value against TTDR00928>
6

$$$$

  SciTegic01161211233D

 28 30  0  0  0  0            999 V2000
   -4.3380  -27.9664    0.0000 C   0  0
   -4.3393  -28.7941    0.0000 C   0  0
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   -0.7620  -30.0293    0.0000 O   0  0
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    1.3756  -28.7930    0.0000 C   0  0
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   -0.0553  -27.9701    0.0000 C   0  0
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    2.0889  -27.5528    0.0000 C   0  0
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    2.0888  -29.2042    0.0000 C   0  0
    2.1751  -30.0196    0.0000 C   0  0
    2.9805  -30.1903    0.0000 O   0  0
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    2.8403  -28.8658    0.0000 C   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
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 12 13  1  0
  1  2  2  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
M  END

><pIC50 value against TTDC00102>
6.569

><pIC50 value against TTDR00928>
5.36653154442041

$$$$

  SciTegic02271217242D

 28 30  0  0  0  0            999 V2000
    4.0736  -14.3833    0.0000 C   0  0
    4.0724  -15.2107    0.0000 C   0  0
    4.7872  -15.6235    0.0000 N   0  0
    5.5037  -15.2102    0.0000 C   0  0
    5.5008  -14.3797    0.0000 C   0  0
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    4.7725  -11.5026    0.0000 C   0  0
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    3.3590  -13.9710    0.0000 C   0  0
    3.3588  -13.1460    0.0000 F   0  0
    2.6446  -14.3836    0.0000 F   0  0
    2.7708  -13.3833    0.0000 F   0  0
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 21 23  1  0
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 24 25  1  0
  6  1  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
 11 28  1  0
M  END

><pIC50 value against TTDC00102>
7

><pIC50 value against TTDR00928>
6.69897000433602

$$$$

  SciTegic11081110012D

 26 29  0  0  0  0            999 V2000
    5.0254   -5.3918    0.0000 C   0  0
    5.6932   -4.9074    0.0000 O   0  0
    5.4389   -4.1226    0.0000 C   0  0
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    3.6007   -7.8668    0.0000 C   0  0
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    4.3092   -6.6328    0.0000 C   0  0
    6.4554   -7.8603    0.0000 N   0  0
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    9.1864   -7.5754    0.0000 C   0  0
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   10.0072   -7.6586    0.0000 C   0  0
 11 13  1  0
 13 14  1  0
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  3  4  1  0
 13 17  1  0
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 15  1  1  0
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 10 18  1  0
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 18 19  1  0
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 19 21  2  0
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 10 11  2  0
 11  6  1  0
  1  2  1  0
  6 12  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 23 26  1  0
M  END

><pIC50 value against TTDC00102>
6.48148606012211

><pIC50 value against TTDR00928>
6.27572413039921

$$$$

  SciTegic06011109532D

 25 27  0  0  0  0            999 V2000
   13.3170  -16.5510    0.0000 C   0  0
   14.0303  -16.1365    0.0000 C   0  0
   14.0280  -15.3115    0.0000 O   0  0
   14.7460  -16.5471    0.0000 N   0  0
   15.4125  -16.0602    0.0000 C   0  0
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   16.1928  -14.9757    0.0000 C   0  0
   15.4090  -15.2330    0.0000 S   0  0
   16.4545  -17.0943    0.0000 C   0  0
   15.9049  -17.7097    0.0000 O   0  0
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   17.5201  -18.0465    0.0000 C   0  0
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   13.3193  -17.3761    0.0000 N   0  0
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   14.0373  -17.7802    0.0000 C   0  0
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   12.6083  -17.7856    0.0000 C   0  0
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   11.1881  -18.6043    0.0000 C   0  0
   11.8991  -19.0183    0.0000 C   0  0
   14.7499  -17.3643    0.0000 O   0  0
  1  2  1  0
 12 13  1  0
  2  4  1  0
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 10 11  2  0
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 19 24  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 10 12  1  0
 18 25  2  0
M  END

><pIC50 value against TTDC00102>
7.10790539730952

><pIC50 value against TTDR00928>
6.90308998699194

$$$$

  SciTegic02211115552D

 25 28  0  0  0  0            999 V2000
   -1.2517  -10.9742    0.0000 C   0  0
   -1.9603  -11.3985    0.0000 N   0  0
   -2.6812  -10.9974    0.0000 C   0  0
   -3.3890  -11.4212    0.0000 C   0  0
   -2.6944  -10.1725    0.0000 O   0  0
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   -0.4689  -11.2286    0.0000 C   0  0
    0.0158  -10.5603    0.0000 S   0  0
   -0.4699   -9.8928    0.0000 C   0  0
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   -0.2149  -12.0080    0.0000 C   0  0
   -0.6995  -12.6757    0.0000 N   0  0
   -0.2143  -13.3429    0.0000 N   0  0
    0.5702  -13.0877    0.0000 C   0  0
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    1.2379  -13.5723    0.0000 C   0  0
  6 11  2  0
 12 13  2  0
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 13 14  1  0
 10  7  2  0
 14 15  2  0
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 16 17  1  0
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 19  1  1  0
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 10 11  1  0
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 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 16 20  1  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDC00102>
6.60205999132796

><pIC50 value against TTDR00928>
6.25963731050576

$$$$

  SciTegic06011109532D

 24 26  0  0  0  0            999 V2000
   -3.3783  -17.5628    0.0000 C   0  0
   -2.6650  -17.1483    0.0000 C   0  0
   -2.6673  -16.3232    0.0000 O   0  0
   -1.9493  -17.5588    0.0000 N   0  0
   -1.2828  -17.0719    0.0000 C   0  0
   -0.4988  -17.3224    0.0000 C   0  0
   -0.0156  -16.6537    0.0000 C   0  0
   -0.5025  -15.9875    0.0000 C   0  0
   -1.2863  -16.2447    0.0000 S   0  0
   -0.2408  -18.1061    0.0000 C   0  0
   -0.7904  -18.7214    0.0000 O   0  0
    0.5668  -18.2745    0.0000 O   0  0
    0.8248  -19.0582    0.0000 C   0  0
    0.8094  -16.6513    0.0000 C   0  0
   -3.3760  -18.3878    0.0000 C   0  0
   -3.3713  -20.0323    0.0000 C   0  0
   -2.6555  -19.6134    0.0000 C   0  0
   -2.6611  -18.7905    0.0000 C   0  0
   -4.0875  -19.6210    0.0000 C   0  0
   -4.0861  -18.7986    0.0000 C   0  0
   -4.7965  -18.3879    0.0000 C   0  0
   -5.5088  -18.7986    0.0000 C   0  0
   -5.5062  -19.6242    0.0000 C   0  0
   -4.7952  -20.0311    0.0000 N   0  0
 10 12  1  0
  1  2  1  0
 12 13  1  0
  2  4  1  0
  7 14  1  0
  1 15  1  0
 15 20  2  0
  6  7  1  0
 19 16  2  0
  7  8  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 15  1  0
  9  5  1  0
  4  5  1  0
 19 20  1  0
  6 10  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  2  3  2  0
 23 24  2  0
 24 19  1  0
M  END

><pIC50 value against TTDC00102>
7.25963731050576

><pIC50 value against TTDR00928>
6.95860731484177

$$$$

  SciTegic07061118172D

 34 39  0  0  0  0            999 V2000
   -5.2631    0.3161    0.0000 C   0  0
   -5.2631   -0.5131    0.0000 C   0  0
   -3.8304    0.3161    0.0000 C   0  0
   -4.5491    0.7329    0.0000 C   0  0
   -3.8304   -0.5131    0.0000 C   0  0
   -4.5487   -0.9258    0.0000 C   0  0
   -4.5505   -1.7496    0.0000 C   0  0
   -3.8356   -2.1670    0.0000 N   0  0
   -3.1173   -1.7543    0.0000 C   0  0
   -3.1138   -0.9242    0.0000 N   0  0
   -2.4045   -2.1689    0.0000 N   0  0
   -1.6891   -1.7588    0.0000 C   0  0
   -0.9748   -2.1725    0.0000 C   0  0
   -0.2615   -1.7660    0.0000 C   0  0
   -0.2547   -0.9411    0.0000 C   0  0
   -0.9673   -0.5245    0.0000 C   0  0
   -1.6867   -0.9327    0.0000 C   0  0
   -4.5502    1.5574    0.0000 C   0  0
   -3.8825    2.0439    0.0000 C   0  0
   -4.1383    2.8277    0.0000 N   0  0
   -4.9630    2.8265    0.0000 N   0  0
   -5.2165    2.0420    0.0000 C   0  0
    0.4625   -0.5334    0.0000 N   0  0
    1.2442   -0.7820    0.0000 N   0  0
    1.7267   -0.1133    0.0000 C   0  0
    1.2398    0.5522    0.0000 N   0  0
    0.4567    0.2947    0.0000 C   0  0
    2.5512   -0.1107    0.0000 C   0  0
    2.9603   -0.8268    0.0000 C   0  0
    3.7813   -0.8260    0.0000 C   0  0
    4.1951   -0.1126    0.0000 C   0  0
    3.7817    0.6020    0.0000 C   0  0
    2.9546    0.6030    0.0000 N   0  0
   -5.4485    3.4929    0.0000 C   0  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 10  2  0
  4 18  1  0
 18 19  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
  5  6  1  0
 15 23  1  0
 23 24  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
  1  2  2  0
 25 28  1  0
 28 29  1  0
  1  4  1  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
 12 17  1  0
 28 33  2  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 13 14  1  0
 21 34  1  0
M  END

><pIC50 value against TTDC00102>
7

><pIC50 value against TTDR00928>
7.22184874961636

$$$$

  SciTegic12011114592D

 26 29  0  0  0  0            999 V2000
   11.4747   -7.8819    0.0000 C   0  0
   12.1912   -7.4685    0.0000 C   0  0
   12.1883   -6.6380    0.0000 C   0  0
   11.4729   -6.2289    0.0000 C   0  0
   10.7599   -7.4690    0.0000 C   0  0
   10.7622   -6.6434    0.0000 C   0  0
   10.0495   -6.2305    0.0000 C   0  0
    9.3341   -6.6419    0.0000 C   0  0
    9.3358   -7.4706    0.0000 C   0  0
   10.0490   -7.8799    0.0000 N   0  0
   11.4694   -5.4039    0.0000 C   0  0
   12.1821   -4.9883    0.0000 C   0  0
   12.1786   -4.1633    0.0000 O   0  0
   12.8983   -5.3978    0.0000 N   0  0
   13.6113   -4.9819    0.0000 C   0  0
   14.3970   -5.2388    0.0000 C   0  0
   14.8821   -4.5715    0.0000 C   0  0
   14.3973   -3.9038    0.0000 C   0  0
   13.6127   -4.1587    0.0000 S   0  0
   15.7071   -4.5717    0.0000 Br  0  0
   14.6511   -6.0237    0.0000 C   0  0
   14.1650   -6.6887    0.0000 N   0  0
   14.6492   -7.3567    0.0000 C   0  0
   15.4342   -7.1025    0.0000 N   0  0
   15.4349   -6.2776    0.0000 N   0  0
   12.9063   -7.8799    0.0000 F   0  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  2  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  2 26  1  0
M  END

><pIC50 value against TTDC00102>
7.85387196432176

><pIC50 value against TTDR00928>
7.38721614328026

$$$$

  SciTegic02211115552D

 19 20  0  0  0  0            999 V2000
    9.2897    2.3881    0.0000 C   0  0
   10.0836    2.1636    0.0000 C   0  0
   10.5440    2.8483    0.0000 S   0  0
   10.0324    3.4988    0.0000 C   0  0
    9.2600    3.2113    0.0000 C   0  0
    8.5814    1.9640    0.0000 N   0  0
   10.3707    1.3875    0.0000 C   0  0
    9.8420    0.7542    0.0000 O   0  0
   11.1835    1.2464    0.0000 O   0  0
   10.1261   -0.0203    0.0000 C   0  0
    7.8605    2.3651    0.0000 C   0  0
    7.1526    1.9413    0.0000 C   0  0
    7.8473    3.1900    0.0000 O   0  0
    6.4313    2.3421    0.0000 C   0  0
    6.4227    3.1646    0.0000 C   0  0
    5.7022    3.5653    0.0000 C   0  0
    4.9934    3.1410    0.0000 C   0  0
    5.0097    2.3116    0.0000 C   0  0
    5.7307    1.9146    0.0000 C   0  0
  4  5  2  0
  8 10  1  0
  5  1  1  0
  6 11  1  0
  1  2  2  0
 11 12  1  0
  1  6  1  0
 11 13  2  0
 12 14  1  0
  2  3  1  0
 14 15  2  0
  3  4  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  7  9  2  0
 17 18  1  0
  2  7  1  0
 18 19  2  0
 19 14  1  0
M  END

><pIC50 value against TTDC00102>
6.15490195998574

><pIC50 value against TTDR00928>
5.56863623584101

$$$$

  SciTegic01161211223D

 31 33  0  0  0  0            999 V2000
    8.9173  -20.1614    0.0000 C   0  0
    8.9160  -20.9890    0.0000 C   0  0
    9.6290  -21.4019    0.0000 C   0  0
   10.3482  -20.9884    0.0000 C   0  0
   10.3452  -20.1574    0.0000 C   0  0
    9.6270  -19.7487    0.0000 C   0  0
    8.2025  -19.7495    0.0000 S   0  0
    7.4844  -19.3365    0.0000 C   0  0
    8.6142  -19.0346    0.0000 O   0  0
    7.7939  -20.4662    0.0000 O   0  0
   11.0631  -21.4003    0.0000 C   0  0
   11.7772  -20.9871    0.0000 N   0  0
   12.4920  -21.3989    0.0000 C   0  0
   13.2061  -20.9858    0.0000 C   0  0
   12.4927  -22.2239    0.0000 O   0  0
   13.9164  -21.4004    0.0000 N   0  0
   14.6300  -20.9879    0.0000 C   0  0
   14.6298  -20.1620    0.0000 C   0  0
   13.9098  -19.7503    0.0000 C   0  0
   13.1992  -20.1651    0.0000 C   0  0
   13.9062  -18.9253    0.0000 N   0  0
   15.3432  -19.7479    0.0000 C   0  0
   16.0504  -19.3273    0.0000 N   0  0
   15.3431  -21.3989    0.0000 C   0  0
   15.3421  -22.2250    0.0000 C   0  0
   16.0559  -22.6372    0.0000 C   0  0
   16.7712  -22.2243    0.0000 C   0  0
   16.7681  -21.3951    0.0000 C   0  0
   16.0538  -20.9867    0.0000 C   0  0
   17.4810  -20.9797    0.0000 O   0  0
   18.1970  -21.3894    0.0000 C   0  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  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
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 17 24  1  0
  1  7  1  0
 28 30  1  0
 13 15  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00102>
6.367

><pIC50 value against TTDR00928>
5.74472749489669

$$$$

  SciTegic02271217242D

 26 28  0  0  0  0            999 V2000
   10.8190   -0.8047    0.0000 C   0  0
   10.8178   -1.6327    0.0000 C   0  0
   11.5331   -2.0459    0.0000 N   0  0
   12.2502   -1.6322    0.0000 C   0  0
   12.2473   -0.8011    0.0000 C   0  0
   11.5313   -0.3917    0.0000 C   0  0
   12.9658   -2.0439    0.0000 O   0  0
   13.6801   -1.6300    0.0000 C   0  0
   14.3924   -2.0421    0.0000 C   0  0
   15.1063   -1.6289    0.0000 C   0  0
   15.1055   -0.8024    0.0000 C   0  0
   14.3847   -0.3909    0.0000 C   0  0
   13.6738   -0.8065    0.0000 C   0  0
   11.5289    0.4339    0.0000 N   0  0
   12.2427    0.8489    0.0000 C   0  0
   12.9568    0.4358    0.0000 C   0  0
   13.6700    0.8500    0.0000 C   0  0
   13.6680    1.6765    0.0000 C   0  0
   12.9468    2.0870    0.0000 C   0  0
   12.2365    1.6704    0.0000 C   0  0
   11.5184    2.0780    0.0000 C   0  0
   11.5125    2.9036    0.0000 O   0  0
   10.8065    1.6601    0.0000 N   0  0
   15.8192   -0.3875    0.0000 O   0  0
   16.5354   -0.7982    0.0000 C   0  0
   10.1039   -0.3921    0.0000 F   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
 11 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
  1 26  1  0
M  END

><pIC50 value against TTDC00102>
7.58502665202918

><pIC50 value against TTDR00928>
7.31875876262441

$$$$

          11280715532D 1   1.00000     0.00000     0

 26 27  0     0  0            999 V2000
    8.0929   -7.8286    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0916   -8.6563    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8047   -9.0692    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5240   -8.6557    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5209   -7.8246    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8027   -7.4159    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7988   -6.5908    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2333   -7.4086    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9448   -6.9965    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2389   -9.0676    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9531   -8.6544    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6679   -9.0663    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3766   -9.0678    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6627   -8.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9476   -9.0657    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2337   -8.6521    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2370   -7.8288    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5239   -7.4153    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8078   -7.8268    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8092   -8.6562    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5230   -9.0659    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3754   -9.8928    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5254   -9.8910    0.0000 S   0  0  3  0  0  0           0  0  0
    4.5193  -10.7117    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3504   -9.8927    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7003   -9.8934    0.0000 O   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
  8  9  3  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  4 10  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  2  3  1  0     0  0
 13 22  2  0     0  0
 10 11  1  0     0  0
 21 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 23 25  2  0     0  0
  6  1  1  0     0  0
 23 26  2  0     0  0
M  END

><pIC50 value against TTDC00102>
7.92081875395237

><pIC50 value against TTDR00928>
7.43179827593301

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   11.4956  -27.0485    0.0000 C   0  0
   12.2120  -26.6352    0.0000 C   0  0
   12.2091  -25.8047    0.0000 C   0  0
   11.4938  -25.3955    0.0000 N   0  0
   10.7807  -26.6357    0.0000 C   0  0
   10.7831  -25.8101    0.0000 C   0  0
   10.0704  -25.3971    0.0000 C   0  0
    9.3549  -25.8086    0.0000 C   0  0
    9.3566  -26.6373    0.0000 C   0  0
   10.0699  -27.0465    0.0000 C   0  0
   11.4902  -24.5705    0.0000 C   0  0
   12.2029  -24.1550    0.0000 C   0  0
   12.1994  -23.3300    0.0000 O   0  0
   12.9191  -24.5644    0.0000 N   0  0
   13.6321  -24.1486    0.0000 C   0  0
   14.4178  -24.4054    0.0000 C   0  0
   14.9029  -23.7381    0.0000 C   0  0
   14.4182  -23.0705    0.0000 C   0  0
   13.6335  -23.3253    0.0000 S   0  0
   15.7279  -23.7384    0.0000 Br  0  0
   14.6719  -25.1903    0.0000 C   0  0
   14.1858  -25.8554    0.0000 N   0  0
   14.6700  -26.5233    0.0000 C   0  0
   15.4550  -26.2692    0.0000 N   0  0
   15.4557  -25.4442    0.0000 N   0  0
   12.9221  -25.3895    0.0000 O   0  0
    8.6431  -27.0515    0.0000 O   0  0
    7.9277  -26.6407    0.0000 C   0  0
    7.2142  -27.0549    0.0000 F   0  0
    7.9257  -25.8157    0.0000 F   0  0
    7.2083  -26.2250    0.0000 F   0  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  3 26  2  0
  5  6  1  0
  9 27  1  0
 12 13  2  0
 27 28  1  0
  2  3  1  0
 28 29  1  0
 12 14  1  0
 28 30  1  0
  6  7  2  0
 28 31  1  0
M  END

><pIC50 value against TTDC00102>
8.69897000433602

><pIC50 value against TTDR00928>
8.22184874961636

$$$$

          11280715522D 1   1.00000     0.00000     0

 31 32  0     0  0            999 V2000
   13.6888   -3.5016    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6875   -4.3293    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4005   -4.7421    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1198   -4.3287    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1167   -3.4977    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3985   -3.0888    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.8347   -4.7406    0.0000 O   0  0  0  0  0  0           0  0  0
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   16.5503   -5.9774    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1214   -5.9787    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8297   -4.3251    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8330   -3.5017    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1200   -3.0884    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4039   -3.4999    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4053   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1190   -4.7388    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1214   -5.5638    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4082   -5.9785    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1215   -2.2634    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8369   -1.8522    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6894   -3.0873    0.0000 S   0  0  3  0  0  0           0  0  0
    9.0934   -2.3696    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2684   -3.7950    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9704   -2.6721    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 15 17  1  0     0  0
 12 18  1  0     0  0
  8  9  3  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 20 26  1  0     0  0
 11 13  2  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 21 28  1  0     0  0
  4 14  1  0     0  0
 28 29  2  0     0  0
  6  7  1  0     0  0
 28 30  2  0     0  0
 14 15  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDC00102>
9

><pIC50 value against TTDR00928>
7.74472749489669

$$$$

  SciTegic12011114592D

 29 32  0  0  0  0            999 V2000
   11.9456  -14.4735    0.0000 C   0  0
   12.6620  -14.0602    0.0000 C   0  0
   12.6591  -13.2297    0.0000 C   0  0
   11.9438  -12.8205    0.0000 C   0  0
   11.2307  -14.0607    0.0000 C   0  0
   11.2331  -13.2351    0.0000 C   0  0
   10.5204  -12.8221    0.0000 C   0  0
    9.8049  -13.2336    0.0000 C   0  0
    9.8066  -14.0623    0.0000 C   0  0
   10.5199  -14.4715    0.0000 N   0  0
   11.9402  -11.9955    0.0000 C   0  0
   12.6529  -11.5800    0.0000 C   0  0
   12.6494  -10.7550    0.0000 O   0  0
   13.3691  -11.9894    0.0000 N   0  0
   14.0821  -11.5736    0.0000 C   0  0
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   15.3529  -11.1631    0.0000 C   0  0
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   14.0835  -10.7503    0.0000 S   0  0
   16.1779  -11.1634    0.0000 Br  0  0
   15.1219  -12.6153    0.0000 C   0  0
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   15.9057  -12.8692    0.0000 N   0  0
   13.3771  -14.4716    0.0000 C   0  0
   13.3784  -15.2966    0.0000 F   0  0
   14.0909  -14.0579    0.0000 F   0  0
   14.0875  -14.8833    0.0000 F   0  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
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  3  4  2  0
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 17 18  2  0
 18 19  1  0
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  4  6  1  0
 17 20  1  0
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 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
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  2 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
  2  3  1  0
 26 29  1  0
M  END

><pIC50 value against TTDC00102>
6.74957999769111

><pIC50 value against TTDR00928>
6.55284196865778

$$$$

  SciTegic07061118172D

 33 38  0  0  0  0            999 V2000
    7.3300   -5.1141    0.0000 C   0  0
    7.3300   -5.9427    0.0000 C   0  0
    8.7620   -5.1141    0.0000 C   0  0
    8.0438   -4.6974    0.0000 C   0  0
    8.7620   -5.9427    0.0000 C   0  0
    8.0440   -6.3553    0.0000 C   0  0
    8.0423   -7.1788    0.0000 C   0  0
    8.7568   -7.5960    0.0000 N   0  0
    9.4749   -7.1835    0.0000 C   0  0
    9.4783   -6.3538    0.0000 N   0  0
   10.1873   -7.5978    0.0000 N   0  0
   10.9023   -7.1880    0.0000 C   0  0
   11.6164   -7.6015    0.0000 C   0  0
   12.3292   -7.1952    0.0000 C   0  0
   12.3360   -6.3707    0.0000 C   0  0
   11.6239   -5.9543    0.0000 C   0  0
   10.9047   -6.3623    0.0000 C   0  0
    8.0426   -3.8733    0.0000 C   0  0
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    8.4542   -2.6037    0.0000 N   0  0
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    7.3766   -3.3889    0.0000 C   0  0
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   13.8342   -6.2116    0.0000 N   0  0
   14.3165   -5.5433    0.0000 C   0  0
   13.8299   -4.8781    0.0000 N   0  0
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   15.1406   -5.5407    0.0000 N   0  0
   15.5496   -6.2563    0.0000 C   0  0
   16.3701   -6.2557    0.0000 C   0  0
   16.7837   -5.5424    0.0000 O   0  0
   16.3705   -4.8283    0.0000 C   0  0
   15.5439   -4.8273    0.0000 C   0  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 10  2  0
  4 18  1  0
 18 19  1  0
  6  7  2  0
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 21 22  1  0
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 12 17  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 TTDC00102>
7.39794000867204

><pIC50 value against TTDR00928>
7.30102999566398

$$$$

  SciTegic12011114592D

 28 31  0  0  0  0            999 V2000
   12.0039   -0.7110    0.0000 C   0  0
   12.7203   -0.2977    0.0000 C   0  0
   12.7175    0.5328    0.0000 C   0  0
   12.0021    0.9420    0.0000 N   0  0
   11.2891   -0.2982    0.0000 C   0  0
   11.2914    0.5274    0.0000 C   0  0
   10.5787    0.9404    0.0000 C   0  0
    9.8632    0.5289    0.0000 C   0  0
    9.8649   -0.2998    0.0000 C   0  0
   10.5782   -0.7090    0.0000 C   0  0
   11.9986    1.7670    0.0000 C   0  0
   12.7113    2.1825    0.0000 C   0  0
   12.7077    3.0075    0.0000 O   0  0
   13.4275    1.7731    0.0000 N   0  0
   14.1405    2.1889    0.0000 C   0  0
   14.9261    1.9321    0.0000 C   0  0
   15.4113    2.5994    0.0000 C   0  0
   14.9265    3.2670    0.0000 C   0  0
   14.1419    3.0122    0.0000 S   0  0
   16.2363    2.5991    0.0000 Br  0  0
   15.1802    1.1472    0.0000 C   0  0
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   15.1784   -0.1858    0.0000 C   0  0
   15.9633    0.0683    0.0000 N   0  0
   15.9641    0.8933    0.0000 N   0  0
   13.4304    0.9480    0.0000 O   0  0
    9.1536   -0.7146    0.0000 C   0  0
    8.4401   -1.1288    0.0000 N   0  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
 17 20  1  0
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 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
  3 26  2  0
  5  6  1  0
 12 13  2  0
 27 28  3  0
  9 27  1  0
M  END

><pIC50 value against TTDC00102>
9

><pIC50 value against TTDR00928>
8.69897000433602

$$$$

  Mrv0541 04051115152D          

 37 42  0  0  0  0            999 V2000
   -0.5535    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9825    0.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5535    0.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6005   -1.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3044    2.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5899    1.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -3.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -4.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8754    3.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    3.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    2.5174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
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 27 18  2  0  0  0  0
 18 30  1  0  0  0  0
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 36 32  1  0  0  0  0
 34 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
M  END

><pIC50 value against TTDC00102>
7.00436480540245

><pIC50 value against TTDR00928>
6.82973828460504

$$$$

  SciTegic07151116502D

 41 42  0  0  0  0            999 V2000
    3.2041    1.4370    0.0000 C   0  0
    4.0280    1.4358    0.0000 C   0  0
    4.4390    2.1475    0.0000 N   0  0
    4.0275    2.8609    0.0000 C   0  0
    3.2005    2.8580    0.0000 C   0  0
    2.7932    2.1457    0.0000 C   0  0
   -0.5026   -0.7104    0.0000 C   0  0
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   -0.5062    0.7107    0.0000 C   0  0
   -0.9136   -0.0016    0.0000 C   0  0
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   -0.9153   -1.4254    0.0000 C   0  0
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   -2.2225   -0.7554    0.0000 N   0  0
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   -4.4390   -1.0039    0.0000 C   0  0
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   -3.7246   -2.2448    0.0000 C   0  0
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   -3.1500   -5.7495    0.0000 C   0  0
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    0.3382   -5.8376    0.0000 C   0  0
    1.0527   -5.4251    0.0000 O   0  0
    0.3382   -6.6626    0.0000 O   0  0
   -0.3763   -4.6001    0.0000 F   0  0
   -1.0907   -5.0126    0.0000 F   0  0
  1  2  2  0
 13 14  1  0
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 15  1  1  0
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  4  5  1  0
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  2  3  1  0
 20 21  2  0
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 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 36 40  1  0
 36 41  1  0
M  END

><pIC50 value against TTDC00102>
6.82390874094432

><pIC50 value against TTDR00928>
7.15490195998574

$$$$

  SciTegic07061118172D

 34 39  0  0  0  0            999 V2000
   -5.4302   -4.5649    0.0000 C   0  0
   -5.4302   -5.3935    0.0000 C   0  0
   -3.9982   -4.5649    0.0000 C   0  0
   -4.7164   -4.1482    0.0000 C   0  0
   -3.9982   -5.3935    0.0000 C   0  0
   -4.7162   -5.8061    0.0000 C   0  0
   -4.7179   -6.6296    0.0000 C   0  0
   -4.0033   -7.0468    0.0000 N   0  0
   -3.2852   -6.6343    0.0000 C   0  0
   -3.2818   -5.8046    0.0000 N   0  0
   -2.5729   -7.0486    0.0000 N   0  0
   -1.8578   -6.6388    0.0000 C   0  0
   -1.1437   -7.0523    0.0000 C   0  0
   -0.4309   -6.6460    0.0000 C   0  0
   -0.4240   -5.8215    0.0000 C   0  0
   -1.1362   -5.4050    0.0000 C   0  0
   -1.8554   -5.8130    0.0000 C   0  0
   -4.7176   -3.3240    0.0000 C   0  0
   -4.0502   -2.8377    0.0000 C   0  0
   -4.3060   -2.0543    0.0000 N   0  0
   -5.1302   -2.0554    0.0000 N   0  0
   -5.3836   -2.8395    0.0000 C   0  0
   -5.6156   -1.3894    0.0000 C   0  0
    0.2928   -5.4139    0.0000 N   0  0
    1.0742   -5.6624    0.0000 N   0  0
    1.5565   -4.9941    0.0000 C   0  0
    1.0700   -4.3288    0.0000 N   0  0
    0.2870   -4.5862    0.0000 C   0  0
    2.3807   -4.9914    0.0000 N   0  0
    2.7897   -5.7071    0.0000 C   0  0
    3.6102   -5.7065    0.0000 C   0  0
    4.0238   -4.9932    0.0000 O   0  0
    3.6106   -4.2790    0.0000 C   0  0
    2.7839   -4.2781    0.0000 C   0  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 10  2  0
  4 18  1  0
 18 19  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
  5  6  1  0
 21 23  1  0
  9 11  1  0
 15 24  1  0
 24 25  1  0
 11 12  1  0
 12 13  2  0
  1  2  2  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
  1  4  1  0
 26 29  1  0
 29 30  1  0
  2  6  1  0
  5  3  1  0
  3  4  2  0
 12 17  1  0
 13 14  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00102>
7.30102999566398

><pIC50 value against TTDR00928>
7.04575749056067

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
    2.8402  -16.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8391  -17.6732    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5539  -18.0860    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2703  -17.6727    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2675  -16.8422    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5521  -16.4330    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9804  -16.4270    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5537  -18.9110    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9646  -20.1797    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2196  -19.3951    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1395  -20.1795    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8889  -19.3943    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0852  -19.2201    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5313  -19.8302    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7868  -20.6172    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5899  -20.7876    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1243  -18.0851    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6964  -16.8368    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6969  -17.6590    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4088  -18.0687    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1242  -17.6570    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1230  -16.8311    0.0000 N   0  0  3  0  0  0           0  0  0
    6.4066  -16.4168    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8374  -16.4183    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5520  -16.8305    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8371  -15.5933    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5523  -17.6555    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2669  -18.0678    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  3  8  1  0     0  0
  2 17  1  0     0  0
  8 12  1  0     0  0
 18  7  1  6     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 11  9  1  0     0  0
  9 10  1  0     0  0
 10  8  2  0     0  0
 18 23  1  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  2  3  1  0     0  0
 22 24  1  0     0  0
  5  6  2  0     0  0
 24 25  1  0     0  0
 11 12  2  0     0  0
 24 26  2  0     0  0
  6  1  1  0     0  0
 25 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.53760200210104

><pIC50 value against TTDR00928>
7.49485002168009

$$$$

  SciTegic02271217242D

 32 34  0  0  0  0            999 V2000
   -3.9181  -14.3208    0.0000 C   0  0
   -3.9193  -15.1482    0.0000 C   0  0
   -3.2044  -15.5610    0.0000 N   0  0
   -2.4880  -15.1477    0.0000 C   0  0
   -2.4909  -14.3172    0.0000 C   0  0
   -3.2062  -13.9080    0.0000 C   0  0
   -1.7729  -15.5591    0.0000 O   0  0
   -1.0591  -15.1454    0.0000 C   0  0
   -0.3473  -15.5573    0.0000 C   0  0
    0.3660  -15.1443    0.0000 C   0  0
    0.3652  -14.3184    0.0000 C   0  0
   -0.3550  -13.9072    0.0000 C   0  0
   -1.0653  -14.3225    0.0000 C   0  0
   -3.2087  -13.0830    0.0000 N   0  0
   -2.4955  -12.6684    0.0000 C   0  0
   -1.7819  -13.0812    0.0000 C   0  0
   -1.0692  -12.6672    0.0000 C   0  0
   -1.0712  -11.8413    0.0000 C   0  0
   -1.7919  -11.4312    0.0000 C   0  0
   -2.5017  -11.8475    0.0000 C   0  0
   -3.2191  -11.4401    0.0000 C   0  0
   -3.2251  -10.6151    0.0000 O   0  0
   -3.9306  -11.8578    0.0000 N   0  0
   -4.6327  -13.9085    0.0000 C   0  0
   -4.6329  -13.0835    0.0000 F   0  0
   -5.3470  -14.3211    0.0000 F   0  0
   -5.2208  -13.3208    0.0000 F   0  0
    1.0785  -13.9039    0.0000 O   0  0
    1.0761  -13.0789    0.0000 C   0  0
    1.7893  -12.6643    0.0000 C   0  0
    0.3604  -12.6685    0.0000 C   0  0
    1.0708  -12.2500    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
  1 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
 11 28  1  0
  1  2  2  0
 28 29  1  0
  6 14  1  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDC00102>
7.65757731917779

><pIC50 value against TTDR00928>
7.56863623584101

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -0.4500    0.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292    0.7208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8167    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    0.8750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5292    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3250   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -4.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3875    1.7000    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.0333   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542    3.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6  2  1  0     0  0
  7 11  1  0     0  0
  8 14  1  0     0  0
  9  5  1  0     0  0
 10  6  2  0     0  0
 11 10  1  0     0  0
 12  3  1  0     0  0
 13  8  1  0     0  0
 14  9  2  0     0  0
 15  7  2  0     0  0
 16 13  2  0     0  0
 17 12  2  0     0  0
 18  7  1  0     0  0
 19 16  1  0     0  0
 20  6  1  0     0  0
 21 22  1  0     0  0
 22 20  2  0     0  0
 23 13  1  0     0  0
 24 16  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
  5  3  1  0     0  0
 14 17  1  0     0  0
 21 11  2  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDC00102>
7.21467016498923

><pIC50 value against TTDR00928>
8.27572413039921

$$$$

          11280715522D 1   1.00000     0.00000     0

 16 16  0     0  0            999 V2000
   -2.6277    1.9617    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6290    1.1340    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9160    0.7211    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1967    1.1346    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1999    1.9656    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9180    2.3744    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3440    0.7226    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4875    2.3816    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2200    2.8003    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4819    0.7228    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2321    1.1359    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9469    0.7241    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9219    3.1993    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0578    1.1361    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7729    0.7246    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0566    1.9611    0.0000 O   0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
  8  9  3  0     0  0
  4  5  2  0     0  0
  4 10  1  0     0  0
  2  3  2  0     0  0
 10 11  1  0     0  0
  5  6  1  0     0  0
 11 12  1  0     0  0
  6  1  2  0     0  0
  6 13  1  0     0  0
  1  2  1  0     0  0
  7 14  1  0     0  0
  2  7  1  0     0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 14 16  2  0     0  0
M  END

><pIC50 value against TTDC00102>
6.72124639904717

><pIC50 value against TTDR00928>
6.2839966563652

$$$$

  SciTegic02211115552D

 18 19  0  0  0  0            999 V2000
   -0.8562    2.4506    0.0000 C   0  0
   -0.0623    2.2261    0.0000 C   0  0
    0.3982    2.9108    0.0000 S   0  0
   -0.1135    3.5613    0.0000 C   0  0
   -0.8858    3.2738    0.0000 C   0  0
   -1.5644    2.0265    0.0000 N   0  0
    0.2248    1.4500    0.0000 C   0  0
   -0.3038    0.8167    0.0000 O   0  0
    1.0377    1.3089    0.0000 O   0  0
   -0.0197    0.0422    0.0000 C   0  0
   -2.2854    2.4276    0.0000 C   0  0
   -2.9932    2.0038    0.0000 C   0  0
   -2.2985    3.2525    0.0000 O   0  0
   -3.7145    2.4046    0.0000 C   0  0
   -3.7206    3.2293    0.0000 C   0  0
   -4.5082    3.4749    0.0000 C   0  0
   -4.9851    2.8017    0.0000 C   0  0
   -4.4922    2.1402    0.0000 S   0  0
  2  7  1  0
  4  5  2  0
  8 10  1  0
  5  1  1  0
  6 11  1  0
  1  2  2  0
 11 12  1  0
  1  6  1  0
 11 13  2  0
 12 14  1  0
 14 15  2  0
  2  3  1  0
  3  4  1  0
  7  8  1  0
  7  9  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
M  END

><pIC50 value against TTDC00102>
5.79588001734407

><pIC50 value against TTDR00928>
5.65757731917779

$$$$

  SciTegic01161211233D

 28 30  0  0  0  0            999 V2000
    9.5729  -16.7977    0.0000 C   0  0
    9.5717  -17.6254    0.0000 C   0  0
   10.2846  -18.0382    0.0000 C   0  0
   11.0040  -17.6248    0.0000 C   0  0
   11.0008  -16.7938    0.0000 C   0  0
   10.2826  -16.3849    0.0000 C   0  0
    8.8581  -16.3858    0.0000 S   0  0
    8.1399  -15.9727    0.0000 C   0  0
    9.2697  -15.6709    0.0000 O   0  0
    8.4496  -17.1025    0.0000 O   0  0
   11.7187  -18.0366    0.0000 C   0  0
   12.4329  -17.6235    0.0000 N   0  0
   13.1477  -18.0353    0.0000 C   0  0
   13.8617  -17.6222    0.0000 C   0  0
   13.1484  -18.8603    0.0000 O   0  0
   14.5721  -18.0366    0.0000 N   0  0
   15.2858  -17.6243    0.0000 C   0  0
   15.2855  -16.7983    0.0000 C   0  0
   14.5656  -16.3867    0.0000 C   0  0
   13.8549  -16.8015    0.0000 C   0  0
   14.5619  -15.5617    0.0000 N   0  0
   15.9990  -16.3842    0.0000 C   0  0
   16.7061  -15.9636    0.0000 N   0  0
   16.0003  -18.0364    0.0000 O   0  0
   16.7147  -17.6236    0.0000 C   0  0
   17.4293  -18.0358    0.0000 C   0  0
   17.8385  -18.7529    0.0000 C   0  0
   18.2513  -18.0373    0.0000 C   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
  1  2  2  0
 27 28  1  0
 27 26  1  0
 28 26  1  0
M  END

><pIC50 value against TTDC00102>
7.63827216398241

><pIC50 value against TTDR00928>
6.2518119729938

$$$$

  SciTegic04151115542D

 40 45  0  0  0  0            999 V2000
   17.5569  -14.3458    0.0000 C   0  0
   17.5557  -15.1732    0.0000 C   0  0
   18.2706  -15.5860    0.0000 C   0  0
   18.2688  -13.9330    0.0000 C   0  0
   18.9841  -14.3422    0.0000 C   0  0
   18.9849  -15.1690    0.0000 C   0  0
   19.7002  -15.5800    0.0000 C   0  0
   20.4152  -15.1652    0.0000 C   0  0
   20.4105  -14.3352    0.0000 C   0  0
   19.6946  -13.9280    0.0000 C   0  0
   21.1355  -15.5721    0.0000 N   0  0
   21.2250  -16.3922    0.0000 C   0  0
   22.0326  -16.5606    0.0000 N   0  0
   22.4423  -15.8445    0.0000 N   0  0
   21.8878  -15.2336    0.0000 C   0  0
   20.6140  -16.9466    0.0000 O   0  0
   22.0562  -14.4260    0.0000 C   0  0
   22.8414  -14.1725    0.0000 C   0  0
   23.0099  -13.3657    0.0000 C   0  0
   22.3943  -12.8151    0.0000 N   0  0
   21.6075  -13.0770    0.0000 C   0  0
   21.4427  -13.8832    0.0000 C   0  0
   23.7937  -13.1080    0.0000 N   0  0
   24.4087  -13.6579    0.0000 C   0  0
   24.2383  -14.4619    0.0000 C   0  0
   24.8493  -15.0109    0.0000 C   0  0
   25.6347  -14.7572    0.0000 O   0  0
   25.8056  -13.9491    0.0000 C   0  0
   25.1910  -13.3947    0.0000 C   0  0
   22.3711  -17.3129    0.0000 C   0  0
   21.8867  -17.9813    0.0000 C   0  0
   22.2219  -18.7312    0.0000 C   0  0
   23.0426  -18.8185    0.0000 N   0  0
   23.5271  -18.1496    0.0000 C   0  0
   23.1908  -17.3933    0.0000 C   0  0
   23.3782  -19.5722    0.0000 C   0  0
   22.8934  -20.2397    0.0000 C   0  0
   23.2290  -20.9933    0.0000 F   0  0
   22.0729  -20.1535    0.0000 F   0  0
   22.4750  -20.9500    0.0000 F   0  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 13 30  1  0
 30 31  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7  8  2  0
 33 36  1  0
 15 17  1  0
 36 37  1  0
  5  4  2  0
 37 38  1  0
 17 18  2  0
 37 39  1  0
  8  9  1  0
 37 40  1  0
M  END

><pIC50 value against TTDC00102>
6.04575749056067

><pIC50 value against TTDR00928>
7.44369749923271

$$$$

  SciTegic11081110012D

 25 27  0  0  0  0            999 V2000
    3.9527   -9.8958    0.0000 C   0  0
    3.9516  -10.7232    0.0000 C   0  0
    4.6664  -11.1360    0.0000 C   0  0
    5.3828  -10.7227    0.0000 C   0  0
    5.3800   -9.8922    0.0000 C   0  0
    4.6646   -9.4830    0.0000 C   0  0
    4.6621   -8.6580    0.0000 N   0  0
    5.3773   -8.2441    0.0000 C   0  0
    5.3768   -7.4227    0.0000 C   0  0
    4.6629   -7.0085    0.0000 N   0  0
    3.9478   -7.4219    0.0000 C   0  0
    3.9467   -8.2495    0.0000 C   0  0
    6.0929   -9.4770    0.0000 N   0  0
    6.8089   -9.8868    0.0000 C   0  0
    7.5218   -9.4716    0.0000 C   0  0
    6.8120  -10.7118    0.0000 O   0  0
    8.2784   -9.8091    0.0000 O   0  0
    8.8281   -9.1940    0.0000 C   0  0
    8.4129   -8.4810    0.0000 C   0  0
    7.6066   -8.6557    0.0000 C   0  0
    9.6489   -9.2771    0.0000 Br  0  0
    4.6636   -6.1835    0.0000 C   0  0
    3.2382   -9.4835    0.0000 F   0  0
    5.3784   -5.7715    0.0000 C   0  0
    6.0896   -5.3607    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
 10 22  1  0
  8  9  1  0
  1 23  1  0
  9 10  1  0
 22 24  1  0
 10 11  1  0
 24 25  3  0
M  END

><pIC50 value against TTDC00102>
6.95860731484177

><pIC50 value against TTDR00928>
6.53760200210104

$$$$

  SciTegic01161211263D

 25 28  0  0  0  0            999 V2000
    5.9444  -12.4500    0.0000 C   0  0
    5.9432  -13.2773    0.0000 C   0  0
    6.6581  -13.6902    0.0000 C   0  0
    6.6563  -12.0372    0.0000 C   0  0
    7.3716  -12.4463    0.0000 C   0  0
    7.3719  -13.2728    0.0000 C   0  0
    8.1584  -13.5273    0.0000 N   0  0
    8.6436  -12.8591    0.0000 C   0  0
    8.1576  -12.1908    0.0000 C   0  0
    8.4122  -11.4060    0.0000 N   0  0
    9.2192  -11.2342    0.0000 O   0  0
    9.4686  -12.8588    0.0000 O   0  0
    8.5376  -14.2579    0.0000 C   0  0
    9.3618  -14.2943    0.0000 C   0  0
   11.0077  -14.3665    0.0000 C   0  0
   10.6228  -13.6320    0.0000 C   0  0
    9.8006  -13.5988    0.0000 C   0  0
   10.5632  -15.0626    0.0000 C   0  0
    9.7409  -15.0234    0.0000 C   0  0
    9.2982  -15.7121    0.0000 O   0  0
    9.6732  -16.4444    0.0000 C   0  0
   10.4955  -16.4836    0.0000 O   0  0
   10.9429  -15.7905    0.0000 C   0  0
   11.0640  -12.9348    0.0000 F   0  0
    5.2284  -13.6893    0.0000 C   0  0
  8 12  2  0
  2  3  1  0
  7 13  1  0
  3  6  2  0
 13 14  1  0
 14 19  2  0
  1  2  2  0
 18 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  9 10  2  0
  5  6  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 10 11  1  0
 16 24  1  0
  2 25  1  0
M  END

><pIC50 value against TTDC00102>
6.34678748622466

><pIC50 value against TTDR00928>
7.04575749056067

$$$$

          11280715512D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -0.3027  -26.3166    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3016  -27.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0166  -27.5570    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7331  -27.1436    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7303  -26.3129    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0148  -25.9037    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0095  -25.0815    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7245  -24.6674    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7224  -23.8430    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0060  -23.4318    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2902  -23.8509    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2958  -24.6739    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4359  -23.4287    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1515  -23.8394    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1498  -24.6633    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8645  -25.0740    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5791  -24.6595    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5743  -23.8302    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8590  -23.4233    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4133  -27.5561    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1276  -27.1429    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8425  -27.5549    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1269  -26.3178    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9300  -28.3748    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7372  -28.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1492  -27.8307    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5966  -27.2181    0.0000 C   0  0  0  0  0  0           0  0  0
  9 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 22  2  0     0  0
M  END

><pIC50 value against TTDC00102>
7.3767507096021

><pIC50 value against TTDR00928>
7.74472749489669

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.0723   -0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0734   -0.9357    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3586   -1.3485    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6422   -0.9352    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6450   -0.1047    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3604    0.3045    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3657    1.1266    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6508    1.5406    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6529    2.3649    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3692    2.7760    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0848    2.3570    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792    1.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9395    2.7791    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2240    2.3684    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2257    1.5447    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5111    1.1341    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7966    1.5485    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8014    2.3777    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5166    2.7846    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7882   -1.3476    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5024   -0.9345    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2172   -1.3465    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5017   -0.1095    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2153   -2.1717    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9260   -2.5836    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6426   -2.1740    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6439   -1.3481    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9286   -0.9317    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9235   -3.4086    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2078   -3.8189    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6368   -3.8232    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 22 21  1  0     0  0
  5  6  1  0     0  0
 21 23  2  0     0  0
 22 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
 22 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  3  4  1  0     0  0
 29 31  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.08618614761628

><pIC50 value against TTDR00928>
8.04575749056067

$$$$

  SciTegic04301217482D

 32 36  0  0  0  0            999 V2000
   -0.4709   -1.3264    0.0000 N   0  0
    0.3518    0.0965    0.0000 C   0  0
   -0.4745    0.0936    0.0000 N   0  0
   -0.8816   -0.6182    0.0000 C   0  0
   -1.7066   -0.6206    0.0000 N   0  0
   -2.1169   -1.3363    0.0000 C   0  0  1  0  0  0
    0.7631   -0.6164    0.0000 C   0  0
    0.3560   -1.3268    0.0000 C   0  0
    0.9058   -1.9337    0.0000 N   0  0
    1.6528   -1.5981    0.0000 C   0  0
    1.5645   -0.7841    0.0000 N   0  0
    2.3686   -2.0082    0.0000 N   0  0
    3.0817   -1.5934    0.0000 C   0  0
    3.7943   -2.0079    0.0000 C   0  0
    4.5069   -1.5937    0.0000 C   0  0
    4.5047   -0.7679    0.0000 C   0  0
    3.7839   -0.3579    0.0000 C   0  0
    3.0742   -0.7744    0.0000 C   0  0
    2.3564   -0.3677    0.0000 F   0  0
    5.2173   -0.3521    0.0000 F   0  0
    3.7942   -2.8329    0.0000 F   0  0
   -2.9396   -1.3371    0.0000 C   0  0
   -3.3499   -2.0487    0.0000 C   0  0
   -2.9388   -2.7644    0.0000 C   0  0  1  0  0  0
   -2.1128   -2.7639    0.0000 C   0  0
   -1.6980   -2.0477    0.0000 C   0  0
   -3.3519   -3.4785    0.0000 O   0  0
    0.6585   -2.7216    0.0000 C   0  0  1  0  0  0
   -0.1252   -2.9793    0.0000 C   0  0
   -0.1224   -3.8043    0.0000 C   0  0
    0.6632   -4.0565    0.0000 O   0  0
    1.1457   -3.3873    0.0000 C   0  0
  2  3  1  0
 15 16  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  4  1  1  0
 18 19  1  0
  7  2  2  0
 16 20  1  0
  8  9  1  0
 14 21  1  0
  6 22  1  0
  9 10  1  0
 10 11  2  0
 11  7  1  0
  4  5  1  0
 10 12  1  0
  6 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  1  8  2  0
 24 27  1  1
 28 29  1  0
 12 13  1  0
  6  5  1  6
 13 14  2  0
  7  8  1  0
 14 15  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
 28  9  1  6
M  END

><pIC50 value against TTDC00102>
7.35654732351381

><pIC50 value against TTDR00928>
8.22184874961636

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   12.7569    2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7557    1.6893    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4706    1.2765    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1870    1.6898    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1841    2.5203    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4688    2.9295    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8971    2.9355    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6131    2.5257    0.0000 C   0  0  3  0  0  0           0  0  0
   15.6181    1.6990    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3301    1.2893    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0454    1.7009    0.0000 N   0  0  3  0  0  0           0  0  0
   17.0443    2.5269    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3278    2.9412    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7599    1.2884    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7599    0.4634    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4743    1.7009    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1888    1.2884    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9033    1.7009    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4704    0.4515    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8813   -0.8172    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1363   -0.0326    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0562   -0.8170    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8055   -0.0318    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0018    0.1424    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4480   -0.4677    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7034   -1.2547    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5066   -1.4251    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0410    1.2774    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 11 14  1  0     0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
 19 23  1  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 22 20  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 22 23  2  0     0  0
  8 13  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 10 11  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  1  0     0  0
  2 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.49485002168009

><pIC50 value against TTDR00928>
6.38721614328026

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 26  0     0  0            999 V2000
   17.2822  -13.1175    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2809  -13.9450    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9939  -14.3579    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7132  -13.9446    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7100  -13.1134    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9919  -12.7046    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9879  -11.8797    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4224  -12.6974    0.0000 Cl  0  0  0  0  0  0           0  0  0
   19.4281  -14.3564    0.0000 O   0  0  0  0  0  0           0  0  0
   20.1421  -13.9432    0.0000 C   0  0  0  0  0  0           0  0  0
   20.8570  -14.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5659  -14.3565    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8520  -13.9430    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1369  -14.3544    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4230  -13.9409    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4263  -13.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7132  -12.7041    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9972  -13.1156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9987  -13.9449    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7122  -14.3546    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5647  -15.1815    0.0000 O   0  0  0  0  0  0           0  0  0
   12.2828  -12.7031    0.0000 S   0  0  3  0  0  0           0  0  0
   11.5637  -12.2879    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6953  -11.9887    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8703  -13.4176    0.0000 O   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
 12 13  1  0     0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  4  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  9 10  1  0     0  0
 12 21  2  0     0  0
  2  3  1  0     0  0
 18 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 22 24  2  0     0  0
  2 12  1  0     0  0
 22 25  2  0     0  0
M  END

><pIC50 value against TTDC00102>
8.42021640338319

><pIC50 value against TTDR00928>
6.92081875395237

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   -2.9934  -17.7170    0.0000 C   0  0
   -2.9946  -18.5442    0.0000 C   0  0
   -2.2820  -18.9570    0.0000 C   0  0
   -1.5628  -18.5438    0.0000 N   0  0
   -1.5660  -17.7129    0.0000 C   0  0
   -2.2839  -17.3043    0.0000 N   0  0
   -0.8554  -17.2976    0.0000 N   0  0
   -0.1414  -17.7116    0.0000 C   0  0  1  0  0  0
   -0.1409  -18.5332    0.0000 C   0  0
    0.5732  -18.9425    0.0000 C   0  0
    1.2865  -18.5310    0.0000 C   0  0  1  0  0  0
    1.2853  -17.7053    0.0000 C   0  0
    0.5708  -17.2910    0.0000 C   0  0
    2.0034  -18.9435    0.0000 O   0  0
   -2.2806  -19.7846    0.0000 C   0  0
   -2.9460  -20.2719    0.0000 C   0  0
   -2.6933  -21.0568    0.0000 N   0  0
   -1.8686  -21.0525    0.0000 N   0  0
   -1.6111  -20.2722    0.0000 C   0  0
   -1.4483  -21.7648    0.0000 C   0  0
   -1.8527  -22.4816    0.0000 C   0  0
   -2.6781  -22.4881    0.0000 C   0  0
   -3.0825  -23.2085    0.0000 C   0  0
   -2.6621  -23.9173    0.0000 C   0  0
   -1.8328  -23.9051    0.0000 C   0  0
   -1.4326  -23.1886    0.0000 C   0  0
   -0.8262  -20.0149    0.0000 N   0  0
   -0.2163  -20.5671    0.0000 C   0  0
   -0.6558  -19.2101    0.0000 C   0  0
 11 14  1  1
 15 16  1  0
  5  7  1  0
  3  4  2  0
  8  7  1  6
  8  9  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 15  2  0
  3 15  1  0
  4  5  1  0
 18 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  6  1  1  0
 22 23  1  0
  8 13  1  0
 23 24  2  0
  9 10  1  0
 24 25  1  0
 10 11  1  0
 25 26  2  0
 26 21  1  0
 11 12  1  0
 19 27  1  0
 12 13  1  0
 27 28  1  0
  1  2  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00102>
8.52287874528034

><pIC50 value against TTDR00928>
8.30102999566398

$$$$

  CDK    9/16/09,10:1

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.4476  -23.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4462  -24.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1592  -25.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573  -23.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754  -23.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760  -24.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6669  -25.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1553  -24.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660  -23.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687  -25.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534  -22.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699  -26.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658  -22.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842  -26.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858  -27.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4440  -26.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808  -22.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928  -22.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894  -21.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680  -21.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590  -21.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6982  -26.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973  -25.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411  -21.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1340  -20.2415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302  -21.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613  -20.2304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460  -27.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671  -27.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920  -28.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296  -28.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620  -27.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837  -27.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989  -28.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2934  -27.0759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238  -28.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391  -29.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5336  -27.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4162  -19.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 13  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 21 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 24 26  2  0  0  0  0 
  2  3  1  0  0  0  0 
 20 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 28  1  0  0  0  0 
 15 29  2  0  0  0  0 
 32 33  1  0  0  0  0 
  5  4  2  0  0  0  0 
 33 34  1  0  0  0  0 
 28 16  2  0  0  0  0 
 33 35  2  0  0  0  0 
 16 12  1  0  0  0  0 
 34 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  1  0  0  0  0 
 13 17  2  0  0  0  0 
 36 38  1  0  0  0  0 
  7  8  1  0  0  0  0 
 25 39  1  0  0  0  0 
M  END

><pIC50 value against TTDC00102>
5.30016227413275

><pIC50 value against TTDR00928>
5.69897000433602

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   -1.8836  -27.5694    0.0000 C   0  0
   -1.1672  -27.1560    0.0000 C   0  0
   -1.1700  -26.3255    0.0000 C   0  0
   -1.8854  -25.9164    0.0000 N   0  0
   -2.5984  -27.1565    0.0000 C   0  0
   -2.5961  -26.3309    0.0000 C   0  0
   -3.3088  -25.9180    0.0000 C   0  0
   -4.0243  -26.3294    0.0000 C   0  0
   -4.0226  -27.1581    0.0000 C   0  0
   -3.3093  -27.5674    0.0000 C   0  0
   -1.8889  -25.0914    0.0000 C   0  0
   -1.1762  -24.6758    0.0000 C   0  0
   -1.1798  -23.8508    0.0000 O   0  0
   -0.4600  -25.0853    0.0000 N   0  0
    0.2530  -24.6694    0.0000 C   0  0
    1.0386  -24.9263    0.0000 C   0  0
    1.5238  -24.2590    0.0000 C   0  0
    1.0390  -23.5913    0.0000 C   0  0
    0.2544  -23.8462    0.0000 S   0  0
   -0.4571  -25.9103    0.0000 O   0  0
    1.2927  -25.7112    0.0000 C   0  0
    0.8104  -26.3789    0.0000 S   0  0
    1.2946  -27.0469    0.0000 C   0  0
    2.0795  -26.7927    0.0000 C   0  0
    2.0803  -25.9678    0.0000 N   0  0
    2.3455  -24.2582    0.0000 C   0  0
    3.1705  -24.2585    0.0000 N   0  0
   -4.7361  -27.5723    0.0000 C   0  0
   -5.4485  -27.1615    0.0000 F   0  0
   -4.7341  -28.3973    0.0000 F   0  0
   -5.4542  -27.9792    0.0000 F   0  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
  3 20  2  0
  9 10  1  0
 16 21  1  0
 21 22  1  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  2  0
 11 12  1  0
  5  6  1  0
 26 27  3  0
 17 26  1  0
 12 13  2  0
  9 28  1  0
  2  3  1  0
 28 29  1  0
 12 14  1  0
 28 30  1  0
  6  7  2  0
 28 31  1  0
M  END

><pIC50 value against TTDC00102>
8.15490195998574

><pIC50 value against TTDR00928>
8.04575749056067

$$$$

  SciTegic06011109532D

 24 26  0  0  0  0            999 V2000
   20.6020  -16.4380    0.0000 C   0  0
   21.3153  -16.0235    0.0000 C   0  0
   21.3130  -15.1985    0.0000 O   0  0
   22.0310  -16.4340    0.0000 N   0  0
   22.6975  -15.9472    0.0000 C   0  0
   23.4815  -16.1977    0.0000 C   0  0
   23.9647  -15.5289    0.0000 C   0  0
   23.4778  -14.8627    0.0000 C   0  0
   22.6940  -15.1200    0.0000 S   0  0
   24.7897  -15.5266    0.0000 C   0  0
   20.6043  -17.2630    0.0000 C   0  0
   23.7418  -16.9823    0.0000 C   0  0
   23.2595  -17.6516    0.0000 N   0  0
   23.7471  -18.3172    0.0000 C   0  0
   24.5308  -18.0591    0.0000 N   0  0
   24.5274  -17.2342    0.0000 N   0  0
   19.8909  -17.6719    0.0000 C   0  0
   19.8929  -18.4962    0.0000 C   0  0
   20.6090  -18.9076    0.0000 C   0  0
   21.3248  -18.4886    0.0000 C   0  0
   21.3193  -17.6658    0.0000 C   0  0
   20.6124  -19.7326    0.0000 O   0  0
   21.3286  -20.1421    0.0000 C   0  0
   23.4952  -19.1028    0.0000 C   0  0
  2  3  2  0
  1  2  1  0
  2  4  1  0
  6  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  6 12  1  0
  7  8  2  0
 11 17  2  0
  8  9  1  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  7 10  1  0
 20 21  2  0
 21 11  1  0
  5  6  2  0
 19 22  1  0
  1 11  1  0
 22 23  1  0
 12 13  2  0
 14 24  1  0
M  END

><pIC50 value against TTDC00102>
6.48017200622428

><pIC50 value against TTDR00928>
6.33254704711005

$$$$

  SciTegic11081110012D

 25 27  0  0  0  0            999 V2000
   17.6986   -0.0375    0.0000 C   0  0
   17.6974   -0.8648    0.0000 C   0  0
   18.4122   -1.2777    0.0000 C   0  0
   19.1287   -0.8644    0.0000 C   0  0
   19.1258   -0.0338    0.0000 C   0  0
   18.4104    0.3753    0.0000 C   0  0
   18.4080    1.2003    0.0000 N   0  0
   19.1231    1.6142    0.0000 C   0  0
   19.1226    2.4356    0.0000 C   0  0
   18.4087    2.8499    0.0000 N   0  0
   17.6937    2.4365    0.0000 C   0  0
   17.6925    1.6088    0.0000 C   0  0
   19.8387    0.3814    0.0000 N   0  0
   20.5547   -0.0284    0.0000 C   0  0
   21.2677    0.3867    0.0000 C   0  0
   20.5579   -0.8534    0.0000 O   0  0
   22.0242    0.0492    0.0000 O   0  0
   22.5740    0.6644    0.0000 C   0  0
   22.1587    1.3773    0.0000 C   0  0
   21.3525    1.2027    0.0000 C   0  0
   23.3948    0.5812    0.0000 Br  0  0
   16.9840    0.3749    0.0000 Cl  0  0
   18.4094    3.6749    0.0000 C   0  0
   19.1242    4.0882    0.0000 C   0  0
   19.1249    4.9132    0.0000 C   0  0
 11 12  1  0
  6  1  1  0
  5 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
  7  8  1  0
 14 16  2  0
 15 17  1  0
  3  4  2  0
  4  5  1  0
  2  3  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
  5  6  2  0
 18 21  1  0
  7 12  1  0
  1 22  1  0
  8  9  1  0
 10 23  1  0
  9 10  1  0
 23 24  1  0
 10 11  1  0
 24 25  1  0
M  END

><pIC50 value against TTDC00102>
6.20065945054642

><pIC50 value against TTDR00928>
6.04575749056067

$$$$

  SciTegic02211115552D

 24 27  0  0  0  0            999 V2000
   -1.6132   -9.2717    0.0000 C   0  0
   -2.3233   -9.6969    0.0000 N   0  0
   -3.0456   -9.2950    0.0000 C   0  0
   -3.7549   -9.7196    0.0000 C   0  0
   -3.0587   -8.4685    0.0000 O   0  0
   -3.7417  -10.5461    0.0000 C   0  0
   -3.7168  -12.1980    0.0000 C   0  0
   -3.0052  -11.7690    0.0000 C   0  0
   -3.0216  -10.9445    0.0000 C   0  0
   -4.4396  -11.7954    0.0000 C   0  0
   -4.4518  -10.9735    0.0000 C   0  0
   -5.1686  -10.5747    0.0000 C   0  0
   -5.8736  -10.9969    0.0000 C   0  0
   -5.8573  -11.8220    0.0000 N   0  0
   -5.1402  -12.2168    0.0000 C   0  0
   -0.8287   -9.5265    0.0000 C   0  0
   -0.3432   -8.8571    0.0000 N   0  0
   -0.8298   -8.1881    0.0000 C   0  0
   -1.6163   -8.4446    0.0000 S   0  0
   -0.5744  -10.3077    0.0000 C   0  0
   -1.0599  -10.9765    0.0000 N   0  0
   -0.5739  -11.6452    0.0000 N   0  0
    0.2123  -11.3894    0.0000 C   0  0
    0.2119  -10.5627    0.0000 N   0  0
 11 12  1  0
  6 11  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
 10  7  2  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
  3  4  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  1  1  0
 20 21  2  0
  9  6  1  0
  3  5  2  0
  2  3  1  0
 10 11  1  0
  4  6  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 16 20  1  0
M  END

><pIC50 value against TTDC00102>
6.14874165128093

><pIC50 value against TTDR00928>
6.08618614761628

$$$$

  SciTegic04301217312D

 29 33  0  0  0  0            999 V2000
   20.0111   -4.8291    0.0000 C   0  0
   20.0099   -5.6565    0.0000 C   0  0
   20.7247   -6.0694    0.0000 C   0  0
   21.4412   -5.6560    0.0000 C   0  0
   21.4383   -4.8255    0.0000 C   0  0
   20.7229   -4.4164    0.0000 C   0  0
   19.2951   -6.0684    0.0000 N   0  0
   19.2965   -4.4168    0.0000 F   0  0
   18.5810   -5.6554    0.0000 C   0  0
   18.4988   -4.8365    0.0000 N   0  0
   17.8305   -5.9920    0.0000 N   0  0
   17.2789   -5.3785    0.0000 C   0  0
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   17.2851   -3.9579    0.0000 C   0  0
   16.4639   -3.9553    0.0000 N   0  0
   16.0520   -4.6696    0.0000 C   0  0
   16.4620   -5.3777    0.0000 N   0  0
   17.8284   -6.8148    0.0000 C   0  0
   17.1593   -7.2974    0.0000 C   0  0
   17.4114   -8.0829    0.0000 C   0  0
   18.2365   -8.0859    0.0000 C   0  0
   18.4941   -7.3021    0.0000 C   0  0
   15.2270   -4.6703    0.0000 N   0  0
   14.8151   -5.3851    0.0000 C   0  0
   13.9911   -5.3810    0.0000 C   0  0
   13.5793   -6.0917    0.0000 C   0  0
   13.9889   -6.8082    0.0000 C   0  0
   14.8149   -6.8095    0.0000 C   0  0
   15.2313   -6.0942    0.0000 C   0  0
 13 14  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
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  4  5  1  0
  2  3  1  0
 19 20  1  0
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 11  9  1  0
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 12 13  2  0
  1  2  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
M  END

><pIC50 value against TTDC00102>
6.23657200643706

><pIC50 value against TTDR00928>
7.30102999566398

$$$$

          05080814032D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -4.3389    2.2459    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3401    1.4185    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6253    1.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9088    1.4190    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9117    2.2495    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6271    2.6586    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1988    2.6647    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4828    2.2549    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.4777    1.4281    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7658    1.0184    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0504    1.4301    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0516    2.2561    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7680    2.6703    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6640    1.0176    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6640    0.1926    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3785    1.4301    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0930    1.0176    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8075    1.4301    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6255    0.1806    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2146   -1.0880    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9596   -0.3034    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0396   -1.0878    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2903   -0.3026    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0940   -0.1285    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6478   -0.7386    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3924   -1.5255    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5893   -1.6960    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0549    1.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7750    0.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.9444   -2.1387    0.0000 F   0  0  0  0  0  0           0  0  0
  5  7  1  0     0  0
 14 15  2  0     0  0
  3  4  2  0     0  0
 14 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  3 19  1  0     0  0
 19 23  1  0     0  0
  4  5  1  0     0  0
  2  3  1  0     0  0
 22 20  1  0     0  0
 20 21  1  0     0  0
 21 19  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
 22 23  2  0     0  0
  8 13  1  0     0  0
 23 24  1  0     0  0
  9 10  1  0     0  0
 24 25  2  0     0  0
 10 11  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 12 13  1  0     0  0
  2 28  1  0     0  0
  1  2  2  0     0  0
 28 29  3  0     0  0
 11 14  1  0     0  0
 26 30  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.03621217265444

><pIC50 value against TTDR00928>
6.38510278396687

$$$$

  SciTegic02211115552D

 25 28  0  0  0  0            999 V2000
   17.2285   -9.7026    0.0000 C   0  0
   16.5194  -10.1273    0.0000 N   0  0
   15.7978   -9.7259    0.0000 C   0  0
   15.0895  -10.1501    0.0000 C   0  0
   15.7847   -8.9004    0.0000 O   0  0
   15.1027  -10.9756    0.0000 C   0  0
   15.1275  -12.6255    0.0000 C   0  0
   15.8382  -12.1969    0.0000 C   0  0
   15.8218  -11.3735    0.0000 C   0  0
   14.4054  -12.2233    0.0000 C   0  0
   14.3933  -11.4024    0.0000 C   0  0
   13.6775  -11.0043    0.0000 C   0  0
   12.9732  -11.4259    0.0000 C   0  0
   12.9894  -12.2498    0.0000 N   0  0
   13.7058  -12.6442    0.0000 C   0  0
   18.0120   -9.9572    0.0000 C   0  0
   18.4970   -9.2884    0.0000 N   0  0
   18.0109   -8.6204    0.0000 C   0  0
   17.2254   -8.8764    0.0000 S   0  0
   18.4141  -10.6776    0.0000 C   0  0
   17.9881  -11.3863    0.0000 C   0  0
   18.3889  -12.1073    0.0000 N   0  0
   19.2152  -12.1209    0.0000 C   0  0
   19.6393  -11.4075    0.0000 C   0  0
   19.2362  -10.6894    0.0000 N   0  0
  6 11  2  0
 12 13  2  0
  1  2  1  0
 13 14  1  0
 10  7  2  0
 14 15  2  0
 15 10  1  0
  1 16  2  0
  3  4  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19  1  1  0
  9  6  1  0
  3  5  2  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  4  6  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
M  END

><pIC50 value against TTDC00102>
6.38721614328026

><pIC50 value against TTDR00928>
6.32790214206428

$$$$

  SciTegic04151115542D

 26 29  0  0  0  0            999 V2000
   11.2527  -20.9833    0.0000 C   0  0
   11.2516  -21.8107    0.0000 C   0  0
   11.9664  -22.2235    0.0000 C   0  0
   11.9646  -20.5705    0.0000 C   0  0
   12.6800  -20.9797    0.0000 C   0  0
   12.6807  -21.8065    0.0000 C   0  0
   13.3960  -22.2175    0.0000 C   0  0
   14.1111  -21.8027    0.0000 C   0  0
   14.1063  -20.9727    0.0000 C   0  0
   13.3904  -20.5655    0.0000 C   0  0
   14.8313  -22.2096    0.0000 N   0  0
   14.9208  -23.0297    0.0000 C   0  0
   15.7284  -23.1981    0.0000 N   0  0
   16.1382  -22.4820    0.0000 N   0  0
   15.5837  -21.8711    0.0000 C   0  0
   14.3099  -23.5841    0.0000 O   0  0
   15.7520  -21.0635    0.0000 C   0  0
   16.5372  -20.8100    0.0000 C   0  0
   16.7058  -20.0032    0.0000 C   0  0
   16.0901  -19.4526    0.0000 N   0  0
   15.3033  -19.7145    0.0000 C   0  0
   15.1385  -20.5207    0.0000 C   0  0
   17.4895  -19.7455    0.0000 N   0  0
   18.1045  -20.2954    0.0000 C   0  0
   17.9358  -21.1030    0.0000 O   0  0
   18.8882  -20.0378    0.0000 C   0  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  5  6  1  0
 24 26  1  0
M  END

><pIC50 value against TTDC00102>
5.14266750356873

><pIC50 value against TTDR00928>
6.38721614328026

$$$$

  SciTegic05231210502D

 31 35  0  0  0  0            999 V2000
    3.4611   -4.4250    0.0000 C   0  0
    3.4599   -5.2523    0.0000 C   0  0
    4.1747   -5.6652    0.0000 C   0  0
    4.8912   -5.2519    0.0000 C   0  0
    4.8883   -4.4213    0.0000 C   0  0
    4.1729   -4.0122    0.0000 C   0  0
    2.7451   -5.6643    0.0000 N   0  0
    2.7465   -4.0126    0.0000 F   0  0
    2.0310   -5.2512    0.0000 C   0  0
    1.9488   -4.4323    0.0000 N   0  0
    1.2805   -5.5878    0.0000 N   0  0
    0.7289   -4.9744    0.0000 C   0  0
    1.1427   -4.2648    0.0000 C   0  0
    0.7351   -3.5538    0.0000 C   0  0
   -0.0861   -3.5511    0.0000 N   0  0
   -0.4980   -4.2654    0.0000 C   0  0
   -0.0880   -4.9735    0.0000 N   0  0
    1.2784   -6.4107    0.0000 C   0  0
    0.6093   -6.8932    0.0000 C   0  0
    0.8614   -7.6788    0.0000 C   0  0
    1.6865   -7.6817    0.0000 C   0  0
    1.9441   -6.8980    0.0000 C   0  0
   -1.3230   -4.2661    0.0000 N   0  0
   -1.7349   -4.9810    0.0000 C   0  0  2  0  0  0
   -2.5589   -4.9768    0.0000 C   0  0
   -2.9707   -5.6875    0.0000 C   0  0
   -2.5611   -6.4040    0.0000 C   0  0  2  0  0  0
   -1.7351   -6.4053    0.0000 C   0  0
   -1.3187   -5.6901    0.0000 C   0  0
   -2.9757   -7.1173    0.0000 N   0  0
    5.6012   -4.0061    0.0000 F   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 16 17  2  0
 17 12  1  0
 18 19  1  0
  7  9  1  0
  9 10  2  0
  4  5  1  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 11 18  1  0
 10 13  1  0
 16 23  1  0
 12 11  1  0
 24 23  1  1
 24 25  1  0
 11  9  1  0
  5  6  2  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 27 30  1  6
  2  7  1  0
  5 31  1  0
M  END

><pIC50 value against TTDC00102>
6.56863623584101

><pIC50 value against TTDR00928>
7.61978875828839

$$$$

  SciTegic01161211263D

 28 29  0  0  0  0            999 V2000
   -4.5574   -2.2275    0.0000 C   0  0
   -4.5587   -3.0550    0.0000 C   0  0
   -3.8457   -3.4679    0.0000 C   0  0
   -3.1264   -3.0546    0.0000 C   0  0
   -3.1295   -2.2234    0.0000 C   0  0
   -3.8477   -1.8147    0.0000 C   0  0
   -5.2721   -1.8155    0.0000 S   0  0
   -5.9903   -1.4025    0.0000 C   0  0
   -4.8605   -1.1005    0.0000 O   0  0
   -5.6808   -2.5323    0.0000 O   0  0
   -2.4115   -3.4664    0.0000 C   0  0
   -1.6974   -3.0532    0.0000 N   0  0
   -0.9826   -3.4651    0.0000 C   0  0
   -0.2685   -3.0519    0.0000 C   0  0
   -0.9819   -4.2901    0.0000 O   0  0
    0.4419   -3.4664    0.0000 N   0  0
    1.1554   -3.0539    0.0000 C   0  0
    1.1552   -2.2280    0.0000 C   0  0
    0.4353   -1.8164    0.0000 C   0  0
   -0.2753   -2.2312    0.0000 C   0  0
    0.4316   -0.9914    0.0000 N   0  0
    1.8687   -1.8140    0.0000 C   0  0
    2.5758   -1.3934    0.0000 C   0  0
    1.8701   -3.4661    0.0000 O   0  0
    2.5844   -3.0534    0.0000 C   0  0
    3.2990   -3.4655    0.0000 C   0  0
    3.2848   -0.9715    0.0000 C   0  0
    4.0046   -1.3747    0.0000 O   0  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 14 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 14  1  0
  7 10  2  0
 19 21  1  0
  2  3  1  0
 18 22  1  0
  4 11  1  0
 22 23  3  0
  5  6  2  0
 17 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00102>
5.963

><pIC50 value against TTDR00928>
5.24412514432751

$$$$

  SciTegic02211115552D

 26 28  0  0  0  0            999 V2000
   -0.6741  -24.2330    0.0000 C   0  0
   -1.3842  -24.6600    0.0000 N   0  0
   -2.1067  -24.2562    0.0000 C   0  0
   -2.8159  -24.6826    0.0000 C   0  0
   -2.1197  -23.4303    0.0000 O   0  0
   -3.5387  -24.2792    0.0000 C   0  0
   -3.5473  -23.4555    0.0000 C   0  0
   -4.2693  -23.0563    0.0000 C   0  0
   -4.9754  -23.4792    0.0000 C   0  0
   -4.2367  -24.7091    0.0000 C   0  0
   -4.9550  -24.3073    0.0000 C   0  0
    0.1204  -24.4580    0.0000 C   0  0
    0.5845  -23.7721    0.0000 S   0  0
    0.0755  -23.1187    0.0000 C   0  0
   -0.7030  -23.4010    0.0000 C   0  0
   -5.6954  -23.0826    0.0000 O   0  0
   -6.4032  -23.5080    0.0000 C   0  0
    0.4083  -25.2290    0.0000 C   0  0
   -0.0506  -25.9108    0.0000 N   0  0
    0.4560  -26.5581    0.0000 N   0  0
    1.2281  -26.2761    0.0000 C   0  0
    1.1985  -25.4548    0.0000 N   0  0
    1.9100  -26.7350    0.0000 C   0  0
    1.8535  -27.5550    0.0000 F   0  0
    2.6483  -26.3740    0.0000 F   0  0
    2.6194  -27.1438    0.0000 F   0  0
  6  7  2  0
  3  4  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
  7  8  1  0
  9 16  1  0
 16 17  1  0
 18 19  2  0
  8  9  2  0
  9 11  1  0
 10  6  1  0
  3  5  2  0
  2  3  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 12 18  1  0
 10 11  2  0
 21 23  1  0
  1 12  2  0
 23 24  1  0
  4  6  1  0
 23 25  1  0
  1  2  1  0
 23 26  1  0
M  END

><pIC50 value against TTDC00102>
5.46852108295775

><pIC50 value against TTDR00928>
5.22914798835786

$$$$

  SciTegic12011114592D

 25 28  0  0  0  0            999 V2000
   10.8771   -7.3682    0.0000 C   0  0
   11.5933   -6.9548    0.0000 C   0  0
   11.5905   -6.1245    0.0000 C   0  0
   10.8753   -5.7154    0.0000 N   0  0
   10.8718   -4.8906    0.0000 C   0  0
   11.5843   -4.4750    0.0000 C   0  0
   11.5807   -3.6502    0.0000 O   0  0
   12.3004   -4.8845    0.0000 N   0  0
   13.0133   -4.4686    0.0000 C   0  0
   13.7988   -4.7255    0.0000 C   0  0
   14.2839   -4.0583    0.0000 C   0  0
   13.7992   -3.3907    0.0000 C   0  0
   13.0147   -3.6456    0.0000 S   0  0
   15.1088   -4.0585    0.0000 Br  0  0
   14.0528   -5.5103    0.0000 C   0  0
   13.5669   -6.1752    0.0000 N   0  0
   14.0510   -6.8430    0.0000 C   0  0
   14.8358   -6.5889    0.0000 N   0  0
   14.8366   -5.7641    0.0000 N   0  0
   12.3033   -5.7093    0.0000 O   0  0
   10.1598   -6.9571    0.0000 N   0  0
   10.1647   -6.1299    0.0000 C   0  0
    9.3794   -5.8696    0.0000 C   0  0
    8.8892   -6.5360    0.0000 C   0  0
    9.3716   -7.2080    0.0000 N   0  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13  9  1  0
  5  6  1  0
 11 14  1  0
  2  3  1  0
 10 15  1  0
 15 16  2  0
  6  7  2  0
  6  8  1  0
  3  4  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  8  9  1  0
  3 20  2  0
 21 22  1  0
  9 10  2  0
  4 22  1  0
  1  2  2  0
  4  5  1  0
 21  1  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDC00102>
8.09691001300806

><pIC50 value against TTDR00928>
8.09691001300806

$$$$

          11280715512D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   12.3118  -14.3329    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3130  -15.1610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5976  -15.5742    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8805  -15.1605    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8834  -14.3293    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5994  -13.9198    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6047  -13.0970    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8892  -12.6826    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8913  -11.8576    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6082  -11.4462    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3244  -11.8655    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3187  -12.6891    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1773  -11.4431    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4612  -11.8541    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4629  -12.6785    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7476  -13.0895    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0326  -12.6747    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0373  -11.8448    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7532  -11.4376    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0284  -15.5733    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7431  -15.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7425  -14.3341    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4585  -15.5722    0.0000 C   0  0  3  0  0  0           0  0  0
   14.4567  -16.3981    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1679  -16.8103    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8851  -16.4004    0.0000 O   0  0  0  0  0  0           0  0  0
   15.8865  -15.5738    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1706  -15.1570    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 13 14  1  0     0  0
  3  4  2  0     0  0
 14 15  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 21 23  1  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  1  0     0  0
  9 13  1  0     0  0
 23 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDC00102>
6.91364016932525

><pIC50 value against TTDR00928>
8.09691001300806

$$$$

  SciTegic04151115542D

 29 33  0  0  0  0            999 V2000
    2.2444  -13.4250    0.0000 C   0  0
    2.2432  -14.2523    0.0000 C   0  0
    2.9581  -14.6652    0.0000 C   0  0
    2.9563  -13.0122    0.0000 C   0  0
    3.6716  -13.4213    0.0000 C   0  0
    3.6724  -14.2482    0.0000 C   0  0
    4.3877  -14.6591    0.0000 C   0  0
    5.1027  -14.2444    0.0000 C   0  0
    5.0980  -13.4144    0.0000 C   0  0
    4.3821  -13.0072    0.0000 C   0  0
    5.8230  -14.6512    0.0000 N   0  0
    5.9125  -15.4714    0.0000 C   0  0
    6.7201  -15.6397    0.0000 N   0  0
    7.1298  -14.9236    0.0000 N   0  0
    6.5754  -14.3128    0.0000 C   0  0
    5.3015  -16.0258    0.0000 O   0  0
    6.7437  -13.5051    0.0000 C   0  0
    7.5289  -13.2516    0.0000 C   0  0
    7.6974  -12.4448    0.0000 C   0  0
    7.0818  -11.8943    0.0000 N   0  0
    6.2950  -12.1562    0.0000 C   0  0
    6.1302  -12.9624    0.0000 C   0  0
    8.4812  -12.1872    0.0000 N   0  0
    9.0962  -12.7371    0.0000 C   0  0
    8.9249  -13.5414    0.0000 C   0  0
    9.5391  -14.0911    0.0000 C   0  0
   10.3238  -13.8335    0.0000 C   0  0
   10.4908  -13.0213    0.0000 C   0  0
    9.8753  -12.4751    0.0000 C   0  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
  7  8  2  0
 15 17  1  0
  5  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  5  6  1  0
 25 26  1  0
  3  6  2  0
 26 27  2  0
  6  7  1  0
 27 28  1  0
 12 13  1  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDC00102>
5.24412514432751

><pIC50 value against TTDR00928>
7.21467016498923

$$$$

  SciTegic02271217242D

 29 31  0  0  0  0            999 V2000
   28.2928   -0.2666    0.0000 C   0  0
   28.2917   -1.0941    0.0000 C   0  0
   29.0065   -1.5070    0.0000 N   0  0
   29.7230   -1.0936    0.0000 C   0  0
   29.7202   -0.2630    0.0000 C   0  0
   29.0047    0.1461    0.0000 C   0  0
   30.4383   -1.5050    0.0000 O   0  0
   31.1521   -1.0914    0.0000 C   0  0
   31.8639   -1.5032    0.0000 C   0  0
   32.5774   -1.0903    0.0000 C   0  0
   32.5765   -0.2643    0.0000 C   0  0
   31.8563    0.1469    0.0000 C   0  0
   31.1458   -0.2684    0.0000 C   0  0
   29.0022    0.9712    0.0000 N   0  0
   29.7156    1.3859    0.0000 C   0  0
   30.4292    0.9731    0.0000 C   0  0
   31.1420    1.3870    0.0000 C   0  0
   31.1400    2.2130    0.0000 C   0  0
   30.4192    2.6232    0.0000 C   0  0
   29.7093    2.2069    0.0000 C   0  0
   28.9918    2.6142    0.0000 C   0  0
   28.9859    3.4393    0.0000 O   0  0
   28.2803    2.1966    0.0000 N   0  0
   33.2898    0.1503    0.0000 O   0  0
   34.0056   -0.2601    0.0000 C   0  0
   27.5782    0.1457    0.0000 C   0  0
   27.5780    0.9708    0.0000 F   0  0
   26.8637   -0.2670    0.0000 F   0  0
   26.9899    0.7334    0.0000 F   0  0
  6 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 21 23  1  0
  5  6  2  0
 11 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
  1 26  1  0
 12 13  2  0
 26 27  1  0
 13  8  1  0
 26 28  1  0
  1  2  2  0
 26 29  1  0
M  END

><pIC50 value against TTDC00102>
7.56863623584101

><pIC50 value against TTDR00928>
7.43179827593301

$$$$

  SciTegic01161211242D

 29 32  0  0  0  0            999 V2000
    2.8141   -6.4762    0.0000 C   0  0
    2.8141   -7.3059    0.0000 C   0  0
    3.5287   -7.7184    0.0000 N   0  0
    4.2476   -7.3059    0.0000 C   0  0
    4.2476   -6.4762    0.0000 N   0  0
    3.5287   -6.0591    0.0000 C   0  0
    4.9615   -7.7193    0.0000 N   0  0
    5.6767   -7.3078    0.0000 C   0  0
    6.3874   -7.7253    0.0000 C   0  0
    7.1019   -7.3144    0.0000 C   0  0
    7.1036   -6.4886    0.0000 C   0  0
    6.3846   -6.0752    0.0000 C   0  0
    5.6730   -6.4885    0.0000 C   0  0
    3.5295   -5.2378    0.0000 C   0  0
    4.2450   -4.8248    0.0000 C   0  0
    4.2442   -4.0006    0.0000 C   0  0
    3.5287   -3.5883    0.0000 C   0  0
    2.8124   -4.0062    0.0000 C   0  0
    2.8167   -4.8290    0.0000 C   0  0
    3.5264   -2.7633    0.0000 N   0  0
    4.2397   -2.3488    0.0000 S   0  0
    4.2375   -1.5238    0.0000 C   0  0
    4.9500   -1.9296    0.0000 O   0  0
    4.6475   -3.0571    0.0000 O   0  0
    7.8154   -6.0721    0.0000 N   0  0
    8.4820   -6.5582    0.0000 C   0  0
    9.1502   -6.0744    0.0000 C   0  0
    8.8967   -5.2892    0.0000 N   0  0
    8.0717   -5.2879    0.0000 N   0  0
  4  7  1  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
  1  6  2  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  6 14  1  0
  2  3  2  0
 17 20  1  0
  9 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
  4  5  2  0
 21 24  2  0
 25 26  1  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
 13  8  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
 11 25  1  0
M  END

><pIC50 value against TTDC00102>
7.79588001734407

><pIC50 value against TTDR00928>
8.39794000867204

$$$$

          11280715512D 1   1.00000     0.00000     0

 32 35  0     1  0            999 V2000
    6.8848   -6.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8859   -7.6148    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1711   -8.0277    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4547   -7.6144    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4575   -6.7838    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1729   -6.3747    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1782   -5.5526    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4633   -5.1385    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4654   -4.3143    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1817   -3.9031    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8973   -4.3222    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -5.1450    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7520   -3.9000    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0365   -4.3107    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0382   -5.1344    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3236   -5.5451    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6091   -5.1307    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6139   -4.3015    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3291   -3.8946    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6007   -8.0268    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3149   -7.6137    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0297   -8.0256    0.0000 C   0  0  1  0  0  0           0  0  0
    8.3142   -6.7887    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0278   -8.8509    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7385   -9.2627    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4551   -8.8532    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4564   -8.0272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7411   -7.6108    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7360  -10.0877    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0203  -10.4981    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4493  -10.5024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8931   -5.5405    0.0000 F   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 17 18  2  0     0  0
  4  5  2  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
  9 10  2  0     0  0
  2 20  1  0     0  0
  2  3  2  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 22 21  1  0     0  0
  5  6  1  0     0  0
 21 23  2  0     0  0
 22 24  1  6     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  6  7  1  0     0  0
  6  1  2  0     0  0
  9 13  1  0     0  0
 22 28  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  1  2  1  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  2  0     0  0
  3  4  1  0     0  0
 29 31  1  0     0  0
 14 15  1  0     0  0
 17 32  1  0     0  0
M  END

><pIC50 value against TTDC00102>
7.13076828026902

><pIC50 value against TTDR00928>
8.30102999566398

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   11.5831  -27.1902    0.0000 C   0  0
   12.2995  -26.7769    0.0000 C   0  0
   12.2966  -25.9463    0.0000 C   0  0
   11.5813  -25.5372    0.0000 N   0  0
   10.8682  -26.7773    0.0000 C   0  0
   10.8706  -25.9518    0.0000 C   0  0
   10.1579  -25.5388    0.0000 C   0  0
    9.4424  -25.9502    0.0000 C   0  0
    9.4441  -26.7790    0.0000 C   0  0
   10.1574  -27.1882    0.0000 C   0  0
   11.5777  -24.7122    0.0000 C   0  0
   12.2904  -24.2966    0.0000 C   0  0
   12.2869  -23.4717    0.0000 O   0  0
   13.0066  -24.7061    0.0000 N   0  0
   13.7196  -24.2902    0.0000 C   0  0
   14.5053  -24.5471    0.0000 C   0  0
   14.9904  -23.8798    0.0000 C   0  0
   14.5057  -23.2122    0.0000 C   0  0
   13.7210  -23.4670    0.0000 S   0  0
   13.0096  -25.5311    0.0000 O   0  0
   14.7594  -25.3320    0.0000 C   0  0
   14.2770  -25.9997    0.0000 C   0  0
   14.7612  -26.6677    0.0000 S   0  0
   15.5462  -26.4136    0.0000 C   0  0
   15.5469  -25.5886    0.0000 N   0  0
   15.8122  -23.8791    0.0000 C   0  0
   16.6372  -23.8793    0.0000 N   0  0
    8.7306  -27.1932    0.0000 C   0  0
    8.0182  -26.7824    0.0000 F   0  0
    8.7326  -28.0182    0.0000 F   0  0
    8.0125  -27.6000    0.0000 F   0  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
  3  4  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  4  6  1  0
  3 20  2  0
  9 10  1  0
 16 21  1  0
 21 22  2  0
 10  5  2  0
  1  2  2  0
  4 11  1  0
  5  1  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 11 12  1  0
  5  6  1  0
 26 27  3  0
 17 26  1  0
 12 13  2  0
  9 28  1  0
  2  3  1  0
 28 29  1  0
 12 14  1  0
 28 30  1  0
  6  7  2  0
 28 31  1  0
M  END

><pIC50 value against TTDC00102>
8.69897000433602

><pIC50 value against TTDR00928>
8.09691001300806

$$$$

  SciTegic12011114592D

 26 29  0  0  0  0            999 V2000
   -2.1378   -7.6902    0.0000 C   0  0
   -1.4213   -7.2769    0.0000 C   0  0
   -1.4242   -6.4463    0.0000 C   0  0
   -2.1396   -6.0372    0.0000 C   0  0
   -2.8526   -7.2773    0.0000 C   0  0
   -2.8503   -6.4518    0.0000 C   0  0
   -3.5630   -6.0388    0.0000 C   0  0
   -4.2784   -6.4502    0.0000 C   0  0
   -4.2767   -7.2790    0.0000 C   0  0
   -3.5635   -7.6882    0.0000 N   0  0
   -2.1431   -5.2122    0.0000 C   0  0
   -1.4304   -4.7966    0.0000 C   0  0
   -1.4339   -3.9717    0.0000 O   0  0
   -0.7142   -5.2061    0.0000 N   0  0
   -0.0012   -4.7902    0.0000 C   0  0
    0.7845   -5.0471    0.0000 C   0  0
    1.2696   -4.3798    0.0000 C   0  0
    0.7848   -3.7122    0.0000 C   0  0
    0.0002   -3.9670    0.0000 S   0  0
    2.0946   -4.3800    0.0000 Br  0  0
    1.0386   -5.8320    0.0000 C   0  0
    0.5525   -6.4970    0.0000 N   0  0
    1.0367   -7.1650    0.0000 C   0  0
    1.8217   -6.9109    0.0000 N   0  0
    1.8224   -6.0859    0.0000 N   0  0
   -4.9930   -6.0379    0.0000 F   0  0
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M  END

><pIC50 value against TTDC00102>
7.76955107862173

><pIC50 value against TTDR00928>
7.52287874528034

$$$$

  SciTegic02271217242D

 26 28  0  0  0  0            999 V2000
   19.3264   -0.3253    0.0000 C   0  0
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  1 26  1  0
M  END

><pIC50 value against TTDC00102>
8.09691001300806

><pIC50 value against TTDR00928>
7.82390874094432

$$$$

  SciTegic12011114592D

 30 33  0  0  0  0            999 V2000
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    1.1571  -22.8717    0.0000 Br  0  0
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M  END

><pIC50 value against TTDC00102>
7.50863830616573

><pIC50 value against TTDR00928>
7.14874165128093

$$$$

  SciTegic02271217242D

 31 33  0  0  0  0            999 V2000
   29.3861   -7.2958    0.0000 C   0  0
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   30.0979   -6.8830    0.0000 C   0  0
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   27.9571   -7.2961    0.0000 F   0  0
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   34.3826   -6.8789    0.0000 O   0  0
   35.0983   -7.2893    0.0000 C   0  0
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 28 29  1  0
  6 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00102>
7

><pIC50 value against TTDR00928>
6.85387196432176

$$$$

  SciTegic02271217242D

 29 31  0  0  0  0            999 V2000
    3.9444   -6.9458    0.0000 C   0  0
    3.9432   -7.7732    0.0000 C   0  0
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  1  2  2  0
 28 29  1  0
M  END

><pIC50 value against TTDC00102>
5.49485002168009

><pIC50 value against TTDR00928>
5.45593195564972

$$$$

  SciTegic02211115552D

 24 27  0  0  0  0            999 V2000
   -1.5433   -2.2825    0.0000 C   0  0
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   -2.9860   -1.4809    0.0000 O   0  0
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   -0.7605   -2.5369    0.0000 C   0  0
   -0.2758   -1.8686    0.0000 S   0  0
   -0.7616   -1.2011    0.0000 C   0  0
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   -0.9912   -3.9840    0.0000 N   0  0
   -0.5060   -4.6513    0.0000 N   0  0
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 10 11  1  0
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 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 16 20  1  0
M  END

><pIC50 value against TTDC00102>
6.56863623584101

><pIC50 value against TTDR00928>
6.2518119729938

$$$$

  SciTegic11081110012D

 30 33  0  0  0  0            999 V2000
   20.1402  -15.0958    0.0000 C   0  0
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M  END

><pIC50 value against TTDC00102>
6.04575749056067

><pIC50 value against TTDR00928>
5.85387196432176

$$$$

  SciTegic06011109532D

 26 28  0  0  0  0            999 V2000
    9.9584   -4.3895    0.0000 C   0  0
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    9.9741   -9.3291    0.0000 N   0  0
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 12 13  1  0
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 26 21  1  0
 18 21  1  0
M  END

><pIC50 value against TTDC00102>
6.54821356447571

><pIC50 value against TTDR00928>
6.58004425151024

$$$$

          11280715482D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    0.6042   -1.4167    0.0000 N   0  0  0  0  0  0           0  0  0
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  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 13  1  0     0  0
  7 12  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  7  1  0     0  0
 12  8  2  0     0  0
 13 18  1  0     0  0
 14  6  2  0     0  0
 15 11  2  0     0  0
 16 10  2  0     0  0
 17 10  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20  9  2  0     0  0
 21  6  1  0     0  0
 22 15  1  0     0  0
 23 11  1  0     0  0
 24 15  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
  5  3  1  0     0  0
 13 19  2  0     0  0
 12 20  1  0     0  0
 26 24  2  0     0  0
M  END

><pIC50 value against TTDC00102>
6.60906489289662

><pIC50 value against TTDR00928>
7.49485002168009

$$$$

  SciTegic02211115552D

 23 25  0  0  0  0            999 V2000
   -0.7486  -25.7086    0.0000 C   0  0
    0.0466  -25.9332    0.0000 C   0  0
    0.5070  -25.2479    0.0000 N   0  0
   -0.0051  -24.5967    0.0000 N   0  0
   -0.7783  -24.8845    0.0000 C   0  0
   -1.4576  -26.1331    0.0000 N   0  0
    0.4670  -26.6470    0.0000 C   0  0
    1.2928  -26.6420    0.0000 O   0  0
   -2.1792  -25.7317    0.0000 C   0  0
   -2.8878  -26.1559    0.0000 C   0  0
   -2.1924  -24.9059    0.0000 O   0  0
   -3.6098  -25.7547    0.0000 C   0  0
   -3.6184  -24.9312    0.0000 C   0  0
   -4.3397  -24.5301    0.0000 C   0  0
   -5.0492  -24.9550    0.0000 C   0  0
    0.0593  -27.3651    0.0000 O   0  0
    0.4774  -28.0773    0.0000 C   0  0
   -4.3111  -26.1825    0.0000 C   0  0
   -5.0307  -25.7866    0.0000 C   0  0
   -5.7312  -26.2116    0.0000 C   0  0
   -5.7133  -27.0325    0.0000 C   0  0
   -4.9892  -27.4264    0.0000 C   0  0
   -4.2917  -26.9990    0.0000 C   0  0
  1  2  1  0
 10 12  1  0
  1  6  1  0
 12 13  2  0
 13 14  1  0
  2  3  2  0
 14 15  2  0
 15 19  1  0
 18 12  1  0
  7  8  2  0
  7 16  1  0
  2  7  1  0
 16 17  1  0
  3  4  1  0
  6  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
  5  1  2  0
 21 22  2  0
  9 11  2  0
 22 23  1  0
 23 18  2  0
M  END

><pIC50 value against TTDC00102>
5.67778070526608

><pIC50 value against TTDR00928>
5.26760624017703

$$$$

  SciTegic04151115542D

 39 44  0  0  0  0            999 V2000
   -5.1431  -21.0166    0.0000 C   0  0
   -5.1443  -21.8440    0.0000 C   0  0
   -4.4294  -22.2569    0.0000 C   0  0
   -4.4312  -20.6039    0.0000 C   0  0
   -3.7159  -21.0130    0.0000 C   0  0
   -3.7151  -21.8398    0.0000 C   0  0
   -2.9998  -22.2508    0.0000 C   0  0
   -2.2848  -21.8360    0.0000 C   0  0
   -2.2895  -21.0061    0.0000 C   0  0
   -3.0054  -20.5988    0.0000 C   0  0
   -1.5645  -22.2429    0.0000 N   0  0
   -1.4750  -23.0630    0.0000 C   0  0
   -0.6674  -23.2314    0.0000 N   0  0
   -0.2577  -22.5153    0.0000 N   0  0
   -0.8121  -21.9045    0.0000 C   0  0
   -2.0860  -23.6174    0.0000 O   0  0
   -0.6438  -21.0968    0.0000 C   0  0
    0.1414  -20.8433    0.0000 C   0  0
    0.3099  -20.0365    0.0000 C   0  0
   -0.3057  -19.4860    0.0000 N   0  0
   -1.0925  -19.7478    0.0000 C   0  0
   -1.2573  -20.5541    0.0000 C   0  0
    1.0937  -19.7788    0.0000 N   0  0
    1.7087  -20.3287    0.0000 C   0  0
    1.5383  -21.1328    0.0000 C   0  0
    2.1493  -21.6817    0.0000 C   0  0
    2.9347  -21.4280    0.0000 O   0  0
    3.1056  -20.6199    0.0000 C   0  0
    2.4910  -20.0655    0.0000 C   0  0
   -0.3289  -23.9838    0.0000 C   0  0
   -0.8097  -24.6548    0.0000 C   0  0
   -0.4744  -25.4047    0.0000 C   0  0
    0.3463  -25.4920    0.0000 N   0  0
    0.8308  -24.8231    0.0000 C   0  0
    0.4945  -24.0668    0.0000 C   0  0
    0.6819  -26.2457    0.0000 C   0  0
    0.1971  -26.9132    0.0000 O   0  0
    1.5024  -26.3318    0.0000 O   0  0
    1.8380  -27.0855    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 17  1  0
 11 12  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
  2  3  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
 12 13  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 13 14  1  0
 13 30  1  0
 30 31  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
  1  2  2  0
 12 16  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
  7  8  2  0
 33 36  1  0
 15 17  1  0
 36 37  2  0
  5  4  2  0
 36 38  1  0
 17 18  2  0
 38 39  1  0
M  END

><pIC50 value against TTDC00102>
6.44369749923271

><pIC50 value against TTDR00928>
7.61978875828839

$$$$
