
  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   -2.4718   -4.3297    0.0000 N   0  0
   -2.0652   -5.0502    0.0000 C   0  0
   -1.2397   -5.0573    0.0000 N   0  0
   -0.8199   -4.3446    0.0000 C   0  0
   -1.2316   -3.6233    0.0000 C   0  0
   -2.0557   -3.6198    0.0000 C   0  0
   -0.8158   -2.9108    0.0000 C   0  0
    0.0051   -4.3504    0.0000 C   0  0
    0.4338   -5.0525    0.0000 C   0  0
    1.2365   -4.8619    0.0000 N   0  0
    1.3033   -4.0395    0.0000 C   0  0
    0.5419   -3.7221    0.0000 C   0  0
    2.0078   -3.6102    0.0000 C   0  0
    1.9881   -2.7854    0.0000 O   0  0
    2.7318   -4.0055    0.0000 N   0  0
    3.4363   -3.5762    0.0000 C   0  0  1  0  0  0
    4.1604   -3.9716    0.0000 C   0  0
    3.4167   -2.7514    0.0000 C   0  0
    4.1211   -2.3220    0.0000 O   0  0
    4.1767   -4.7957    0.0000 C   0  0
    4.8999   -5.1910    0.0000 C   0  0
    5.6054   -4.7615    0.0000 C   0  0
    5.5830   -3.9326    0.0000 C   0  0
    4.8593   -3.5410    0.0000 C   0  0
   -2.4842   -5.7609    0.0000 N   0  0
   -3.3092   -5.7533    0.0000 C   0  0
   -3.7110   -5.0329    0.0000 C   0  0
   -4.5352   -5.0250    0.0000 C   0  0
   -4.9551   -5.7361    0.0000 C   0  0
   -4.5448   -6.4568    0.0000 C   0  0
   -3.7219   -6.4612    0.0000 C   0  0
   -3.3129   -7.1776    0.0000 C   0  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 13 15  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00006>
6.06550154875643

$$$$

  SciTegic01161211252D

 31 35  0  0  0  0            999 V2000
    7.0167   -6.5144    0.0000 N   0  0
    7.0155   -7.3409    0.0000 C   0  0
    7.7296   -7.7533    0.0000 N   0  0
    7.7278   -6.1020    0.0000 C   0  0
    8.4425   -6.5108    0.0000 C   0  0
    8.4459   -7.3384    0.0000 C   0  0
    9.8726   -6.5049    0.0000 C   0  0
    9.1536   -6.0917    0.0000 C   0  0
    9.8760   -7.3326    0.0000 C   0  0
    9.1594   -7.7482    0.0000 C   0  0
    9.3332   -8.5584    0.0000 N   0  0
   10.1575   -8.6435    0.0000 N   0  0
   10.4928   -7.8858    0.0000 C   0  0
   11.2014   -7.4676    0.0000 C   0  0
   11.9191   -7.8728    0.0000 N   0  0
   11.1935   -6.6434    0.0000 O   0  0
    6.3014   -7.7524    0.0000 N   0  0
    5.5880   -7.3397    0.0000 C   0  0
    5.5890   -6.5158    0.0000 C   0  0
    4.8764   -6.1032    0.0000 C   0  0
    4.1614   -6.5148    0.0000 C   0  0
    4.1634   -7.3431    0.0000 C   0  0
    4.8765   -7.7520    0.0000 C   0  0
    8.9162   -9.2700    0.0000 C   0  0
    8.0905   -9.2627    0.0000 C   0  0
    7.6721   -9.9728    0.0000 N   0  0
    6.8508   -9.9630    0.0000 C   0  0
    6.4326  -10.6690    0.0000 C   0  0
    6.8348  -11.3887    0.0000 C   0  0
    7.6599  -11.3980    0.0000 C   0  0
    8.0828  -10.6875    0.0000 C   0  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
 24 25  1  0
  2  3  1  0
 10 11  1  0
 25 26  1  0
 26 27  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00088>
7.52287874528034

><pIC50 value against TTDC00006>
5.54546001503518

$$$$

  SciTegic01161211233D

 21 24  0  0  0  0            999 V2000
    6.9956   -5.6237    0.0000 C   0  0
    6.2810   -6.8663    0.0000 C   0  0
    6.2823   -6.0357    0.0000 C   0  0
    5.4927   -5.7779    0.0000 O   0  0
    5.4907   -7.1217    0.0000 O   0  0
    7.7424   -6.0418    0.0000 C   0  0
    8.4230   -7.2752    0.0000 C   0  0
    9.0008   -6.5024    0.0000 N   0  0
    8.5389   -5.8150    0.0000 C   0  0
    7.7122   -6.8672    0.0000 C   0  0
    6.9965   -7.2778    0.0000 C   0  0
    8.4256   -8.0990    0.0000 C   0  0
    7.7091   -8.5148    0.0000 C   0  0
    6.9982   -8.1025    0.0000 C   0  0
    6.2877   -8.5119    0.0000 C   0  0
    6.2870   -9.3335    0.0000 C   0  0
    7.0027   -9.7440    0.0000 C   0  0
    7.7102   -9.3321    0.0000 C   0  0
    8.8230   -5.0387    0.0000 O   0  0
    5.3175   -7.9301    0.0000 C   0  0
    5.5716   -9.7477    0.0000 O   0  0
  1  3  2  0
  3  4  1  0
 10 11  1  0
 11 14  1  0
  5  2  1  0
 13 12  1  0
 12  7  2  0
  6 10  2  0
  2  3  1  0
 13 14  2  0
  2 11  2  0
 14 15  1  0
 15 16  2  0
  6  1  1  0
 16 17  1  0
 10  7  1  0
 17 18  2  0
 18 13  1  0
  7  8  1  0
  9 19  2  0
  8  9  1  0
  5 20  1  0
  9  6  1  0
 16 21  1  0
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00006>
5.30102999566398

$$$$

  SciTegic01161211243D

 32 36  0  0  0  0            999 V2000
   16.7660   -9.0595    0.0000 C   0  0
   17.1598   -8.3365    0.0000 O   0  0
   17.1953   -9.7623    0.0000 N   0  0
   11.0778  -10.3140    0.0000 C   0  0
   11.0766  -11.1398    0.0000 C   0  0
   11.7901  -11.5518    0.0000 C   0  0
   12.5053  -11.1393    0.0000 C   0  0
   12.5024  -10.3104    0.0000 C   0  0
   11.7883   -9.9019    0.0000 C   0  0
   11.7859   -9.0785    0.0000 N   0  0
   12.4978   -8.6647    0.0000 C   0  0
   13.2100   -9.0767    0.0000 N   0  0
   13.2001   -7.4298    0.0000 C   0  0
   12.4916   -7.8453    0.0000 N   0  0
   13.9194   -7.8391    0.0000 C   0  0
   13.9196   -8.6675    0.0000 C   0  0
   15.3507   -7.8388    0.0000 C   0  0
   14.6327   -7.4226    0.0000 C   0  0
   15.3509   -8.6672    0.0000 C   0  0
   14.6330   -9.0743    0.0000 C   0  0
   14.7984   -9.8829    0.0000 N   0  0
   15.6185   -9.9755    0.0000 N   0  0
   15.9592   -9.2245    0.0000 C   0  0
   14.2427  -10.4905    0.0000 C   0  0
   11.7905  -12.3704    0.0000 N   0  0
   11.0754  -12.7806    0.0000 C   0  0
   11.0732  -13.6005    0.0000 C   0  0
   11.7844  -14.0163    0.0000 N   0  0
   12.4995  -13.6060    0.0000 C   0  0
   12.5034  -12.7799    0.0000 C   0  0
   11.7811  -14.8398    0.0000 C   0  0
   16.8013  -10.4853    0.0000 C   0  0
  4  5  2  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 25 26  1  0
 12 16  1  0
  6  7  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  6 25  1  0
 15 16  2  0
 28 31  1  0
  7  8  1  0
  3 32  1  0
M  END

><pIC50 value against TTDC00088>
7.34678748622466

><pIC50 value against TTDC00006>
6.75696195131371

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
   11.9928    0.6875    0.0000 C   0  0
   11.9916   -0.1400    0.0000 C   0  0
   12.7045   -0.5530    0.0000 N   0  0
   13.4239   -0.1396    0.0000 C   0  0
   13.4207    0.6916    0.0000 N   0  0
   12.7025    1.1003    0.0000 C   0  0
   14.1386   -0.5514    0.0000 N   0  0
   14.8527   -0.1383    0.0000 C   0  0
   15.5652   -0.5551    0.0000 C   0  0
   16.2788   -0.1426    0.0000 C   0  0
   16.2785    0.6833    0.0000 C   0  0
   15.5586    1.0949    0.0000 C   0  0
   14.8480    0.6801    0.0000 C   0  0
   12.6986    1.9253    0.0000 C   0  0
   13.3652    2.4139    0.0000 S   0  0
   13.1066    3.1973    0.0000 C   0  0
   12.2816    3.1935    0.0000 N   0  0
   12.0305    2.4078    0.0000 C   0  0
   11.3115    2.0028    0.0000 C   0  0
   13.5884    3.8671    0.0000 C   0  0
   16.9920    1.0973    0.0000 N   0  0
   17.7074    0.6865    0.0000 C   0  0
 10 11  2  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
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
M  END

><pIC50 value against TTDC00088>
6.54363396687096

><pIC50 value against TTDC00006>
7.74472749489669

$$$$

          11280715502D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    5.3509  -11.1473    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7250  -11.6938    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0530  -12.4552    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0620  -11.5706    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8786  -12.3791    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5909  -12.8034    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2144  -12.2578    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8876  -11.4952    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0406  -12.2382    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4689  -12.9433    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4370  -11.5147    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6316  -13.1645    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0351  -13.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6137  -14.5933    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8601  -13.8944    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7890  -14.5805    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6006  -16.0172    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0181  -15.3082    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7713  -16.0095    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3670  -15.2908    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5585  -15.4533    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4631  -16.2725    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2127  -16.6161    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2618  -11.4963    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0086  -10.8096    0.0000 C   0  0  0  0  0  0           0  0  0
  3 12  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 14 16  2  0     0  0
 16 20  1  0     0  0
  7  8  1  0     0  0
 19 17  1  0     0  0
  8  4  1  0     0  0
 17 18  2  0     0  0
 18 14  1  0     0  0
 19 20  2  0     0  0
  4  5  1  0     0  0
  7  9  1  0     0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 19  1  0     0  0
  9 11  1  0     0  0
 11 24  1  0     0  0
  1  2  1  0     0  0
 11 25  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.36653154442041

><pIC50 value against TTDC00006>
6.79588001734407

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   -3.0789  -30.1971    0.0000 C   0  0
   -3.0821  -31.0246    0.0000 C   0  0
   -2.3701  -31.4392    0.0000 N   0  0
   -1.6498  -31.0274    0.0000 C   0  0
   -1.6512  -30.1964    0.0000 N   0  0
   -2.3683  -29.7860    0.0000 C   0  0
   -0.9360  -31.4408    0.0000 N   0  0
   -0.2210  -31.0294    0.0000 C   0  0
    0.4906  -31.4477    0.0000 C   0  0
    1.2050  -31.0368    0.0000 C   0  0
    1.2067  -30.2110    0.0000 C   0  0
    0.4877  -29.7977    0.0000 C   0  0
   -0.2238  -30.2110    0.0000 C   0  0
   -2.3703  -28.9610    0.0000 C   0  0
   -1.7026  -28.4738    0.0000 S   0  0
   -1.9594  -27.6895    0.0000 C   0  0
   -2.7846  -27.6918    0.0000 N   0  0
   -3.0374  -28.4770    0.0000 C   0  0
   -3.7572  -28.8802    0.0000 C   0  0
    1.9211  -29.7986    0.0000 N   0  0
    2.6322  -30.2136    0.0000 C   0  0
    3.3445  -29.8047    0.0000 C   0  0
    3.3488  -28.9794    0.0000 N   0  0
    2.6345  -28.5646    0.0000 C   0  0
    1.9159  -28.9752    0.0000 C   0  0
   -1.4760  -27.0209    0.0000 C   0  0
    4.0648  -28.5695    0.0000 S   0  0
    4.7777  -28.9847    0.0000 C   0  0
    4.4686  -27.8519    0.0000 O   0  0
    3.6436  -27.8519    0.0000 O   0  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 11 20  1  0
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6  1  1  0
 16 26  1  0
 12 13  2  0
 23 27  1  0
 13  8  1  0
 27 28  1  0
  1  2  2  0
 27 29  2  0
  6 14  1  0
 27 30  2  0
M  END

><pIC50 value against TTDC00088>
5.40153779952585

><pIC50 value against TTDC00006>
8.03621217265444

$$$$

  SciTegic01161211252D

 25 28  0  0  0  0            999 V2000
   -2.7112  -14.7479    0.0000 N   0  0
   -2.7124  -15.5744    0.0000 C   0  0
   -1.9983  -15.9869    0.0000 N   0  0
   -2.0001  -14.3355    0.0000 C   0  0
   -1.2854  -14.7442    0.0000 C   0  0
   -1.2820  -15.5719    0.0000 C   0  0
    0.1448  -14.7384    0.0000 C   0  0
   -0.5743  -14.3252    0.0000 C   0  0
    0.1482  -15.5660    0.0000 C   0  0
   -0.5685  -15.9818    0.0000 C   0  0
   -0.3947  -16.7919    0.0000 N   0  0
    0.4296  -16.8769    0.0000 N   0  0
    0.7649  -16.1194    0.0000 C   0  0
    1.4735  -15.7012    0.0000 C   0  0
    2.1912  -16.1064    0.0000 N   0  0
    1.4657  -14.8770    0.0000 O   0  0
   -3.4265  -15.9860    0.0000 N   0  0
   -4.1399  -15.5733    0.0000 C   0  0
   -4.1389  -14.7492    0.0000 C   0  0
   -4.8515  -14.3366    0.0000 C   0  0
   -5.5665  -14.7482    0.0000 C   0  0
   -5.5645  -15.5767    0.0000 C   0  0
   -4.8514  -15.9855    0.0000 C   0  0
   -0.8117  -17.5035    0.0000 C   0  0
   -4.8494  -16.8097    0.0000 F   0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 23 25  1  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00006>
5.92775010238649

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   -1.8593  -10.2672    0.0000 N   0  0
   -1.4527  -10.9877    0.0000 C   0  0
   -0.6272  -10.9948    0.0000 N   0  0
   -0.2074  -10.2821    0.0000 C   0  0
   -0.6191   -9.5608    0.0000 C   0  0
   -1.4432   -9.5573    0.0000 C   0  0
   -0.2033   -8.8483    0.0000 C   0  0
    0.6176  -10.2879    0.0000 C   0  0
    1.0463  -10.9900    0.0000 C   0  0
    1.8490  -10.7994    0.0000 N   0  0
    1.9158   -9.9770    0.0000 C   0  0
    1.1544   -9.6596    0.0000 C   0  0
    2.6203   -9.5477    0.0000 C   0  0
    2.6006   -8.7229    0.0000 O   0  0
    3.3443   -9.9430    0.0000 N   0  0
    4.0488   -9.5137    0.0000 C   0  0  1  0  0  0
    4.7729   -9.9091    0.0000 C   0  0
    4.0292   -8.6889    0.0000 C   0  0
    4.7336   -8.2595    0.0000 O   0  0
    4.7892  -10.7332    0.0000 C   0  0
    5.5124  -11.1285    0.0000 C   0  0
    6.2179  -10.6990    0.0000 C   0  0
    6.1955   -9.8701    0.0000 C   0  0
    5.4718   -9.4785    0.0000 C   0  0
   -1.8717  -11.6984    0.0000 N   0  0
   -2.6967  -11.6908    0.0000 C   0  0
   -3.0985  -10.9704    0.0000 C   0  0
   -3.9227  -10.9624    0.0000 C   0  0
   -4.3426  -11.6736    0.0000 C   0  0
   -3.9323  -12.3943    0.0000 C   0  0
   -3.1094  -12.3987    0.0000 C   0  0
    6.8985   -9.4382    0.0000 Cl  0  0
   -2.7004  -13.1151    0.0000 Cl  0  0
   -5.1676  -11.6671    0.0000 F   0  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
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 12  8  1  0
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  6  1  1  0
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  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
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 31 26  1  0
 13 15  1  0
 23 32  1  0
  3  4  2  0
 31 33  1  0
 15 16  1  0
 29 34  1  0
M  END

><pIC50 value against TTDC00088>
6.0695604052333

><pIC50 value against TTDC00006>
6.26760624017703

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   -2.1010  -14.9255    0.0000 N   0  0
   -1.6943  -15.6461    0.0000 C   0  0
   -0.8689  -15.6532    0.0000 N   0  0
   -0.4491  -14.9405    0.0000 C   0  0
   -0.8608  -14.2191    0.0000 C   0  0
   -1.6849  -14.2156    0.0000 C   0  0
   -0.4450  -13.5066    0.0000 C   0  0
    0.3759  -14.9463    0.0000 C   0  0
    0.8047  -15.6483    0.0000 C   0  0
    1.6074  -15.4577    0.0000 N   0  0
    1.6741  -14.6354    0.0000 C   0  0
    0.9127  -14.3179    0.0000 C   0  0
    2.3786  -14.2060    0.0000 C   0  0
    2.3590  -13.3812    0.0000 O   0  0
    3.1027  -14.6014    0.0000 N   0  0
    3.8071  -14.1720    0.0000 C   0  0  1  0  0  0
    4.5312  -14.5674    0.0000 C   0  0
    3.7875  -13.3472    0.0000 C   0  0
    4.4920  -12.9179    0.0000 O   0  0
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    5.2708  -15.7868    0.0000 C   0  0
    5.9762  -15.3574    0.0000 C   0  0
    5.9538  -14.5284    0.0000 C   0  0
    5.2301  -14.1368    0.0000 C   0  0
   -2.1134  -16.3567    0.0000 N   0  0
   -2.9383  -16.3491    0.0000 C   0  0
   -3.3402  -15.6287    0.0000 C   0  0
   -4.1644  -15.6208    0.0000 C   0  0
   -4.5843  -16.3320    0.0000 C   0  0
   -4.1740  -17.0526    0.0000 C   0  0
   -3.3511  -17.0570    0.0000 C   0  0
   -2.9421  -17.7735    0.0000 O   0  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 13 15  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00088>
7

><pIC50 value against TTDC00006>
7.00436480540245

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
   -5.8647  -24.5701    0.0000 C   0  0
   -5.8678  -25.3975    0.0000 C   0  0
   -5.1559  -25.8120    0.0000 N   0  0
   -4.4358  -25.4002    0.0000 C   0  0
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   -5.1541  -24.1590    0.0000 C   0  0
   -3.7220  -25.8136    0.0000 N   0  0
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   -1.5813  -25.4097    0.0000 C   0  0
   -1.5798  -24.5840    0.0000 C   0  0
   -2.2986  -24.1708    0.0000 C   0  0
   -3.0101  -24.5840    0.0000 C   0  0
   -5.1562  -23.3341    0.0000 C   0  0
   -4.4886  -22.8470    0.0000 S   0  0
   -4.7452  -22.0629    0.0000 C   0  0
   -5.5703  -22.0652    0.0000 N   0  0
   -5.8231  -22.8502    0.0000 C   0  0
   -6.5430  -23.2534    0.0000 C   0  0
   -4.3177  -21.3571    0.0000 N   0  0
   -0.8654  -24.1716    0.0000 N   0  0
   -0.1544  -24.5866    0.0000 C   0  0
    0.5578  -24.1777    0.0000 C   0  0
    0.5621  -23.3525    0.0000 N   0  0
   -0.1520  -22.9378    0.0000 C   0  0
   -0.8705  -23.3483    0.0000 C   0  0
    1.2781  -22.9427    0.0000 C   0  0
    1.9910  -23.3544    0.0000 O   0  0
    1.2814  -22.1145    0.0000 C   0  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
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  9 10  1  0
 11 21  1  0
 21 22  1  0
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  6  1  1  0
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 12 13  2  0
 24 27  1  0
 13  8  1  0
  1  2  2  0
 27 28  2  0
 27 29  1  0
M  END

><pIC50 value against TTDC00088>
6.28232949699774

><pIC50 value against TTDC00006>
8.11918640771921

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
   -0.2453    3.8448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2453    3.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4222    2.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127    2.5348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    1.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125   -0.2521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9565   -1.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360   -1.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3489   -0.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995   -1.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -2.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.7718    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1761   -2.8581    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8707   -3.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5049   -1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.5970    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
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
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 23 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  2  19   1  20  -1
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00006>
7.13667713987954

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
    9.7407    1.0745    0.0000 N   0  0
   10.1473    0.3539    0.0000 C   0  0
   10.9728    0.3468    0.0000 N   0  0
   11.3926    1.0595    0.0000 C   0  0
   10.9809    1.7809    0.0000 C   0  0
   10.1568    1.7844    0.0000 C   0  0
   11.3967    2.4934    0.0000 C   0  0
   12.2176    1.0537    0.0000 C   0  0
   12.6463    0.3517    0.0000 C   0  0
   13.4490    0.5423    0.0000 N   0  0
   13.5158    1.3646    0.0000 C   0  0
   12.7544    1.6821    0.0000 C   0  0
   14.2203    1.7940    0.0000 C   0  0
   14.2006    2.6188    0.0000 O   0  0
   14.9443    1.3986    0.0000 N   0  0
   15.6488    1.8280    0.0000 C   0  0  1  0  0  0
   16.3729    1.4326    0.0000 C   0  0
   15.6292    2.6528    0.0000 C   0  0
   16.3336    3.0821    0.0000 O   0  0
   16.3892    0.6085    0.0000 C   0  0
   17.1124    0.2132    0.0000 C   0  0
   17.8179    0.6426    0.0000 C   0  0
   17.7955    1.4716    0.0000 C   0  0
   17.0718    1.8632    0.0000 C   0  0
    9.7283   -0.3567    0.0000 N   0  0
    8.9033   -0.3491    0.0000 C   0  0
    8.5015    0.3713    0.0000 C   0  0
    7.6773    0.3792    0.0000 C   0  0
    7.2574   -0.3320    0.0000 C   0  0
    7.6677   -1.0526    0.0000 C   0  0
    8.4906   -1.0570    0.0000 C   0  0
   18.4985    1.9034    0.0000 Cl  0  0
    8.8996   -1.7735    0.0000 C   0  0
    7.2511   -1.7647    0.0000 C   0  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
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 20 21  1  0
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 12  8  1  0
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 26 27  2  0
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  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
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 30 31  2  0
 31 26  1  0
 13 15  1  0
 23 32  1  0
  3  4  2  0
 31 33  1  0
 15 16  1  0
 30 34  1  0
M  END

><pIC50 value against TTDC00088>
7.38721614328026

><pIC50 value against TTDC00006>
6.35654732351381

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
   10.3622  -15.2765    0.0000 N   0  0
   10.7689  -15.9971    0.0000 C   0  0
   11.5944  -16.0042    0.0000 N   0  0
   12.0142  -15.2915    0.0000 C   0  0
   11.6025  -14.5701    0.0000 C   0  0
   10.7783  -14.5666    0.0000 C   0  0
   12.0183  -13.8575    0.0000 C   0  0
   12.8392  -15.2973    0.0000 C   0  0
   13.2681  -15.9993    0.0000 C   0  0
   14.0708  -15.8087    0.0000 N   0  0
   14.1375  -14.9864    0.0000 C   0  0
   13.3761  -14.6689    0.0000 C   0  0
   14.8421  -14.5569    0.0000 C   0  0
   14.8225  -13.7321    0.0000 O   0  0
   15.5662  -14.9524    0.0000 N   0  0
   16.2707  -14.5229    0.0000 C   0  0  1  0  0  0
   16.9948  -14.9184    0.0000 C   0  0
   16.2511  -13.6981    0.0000 C   0  0
   16.9556  -13.2688    0.0000 O   0  0
   17.0111  -15.7425    0.0000 C   0  0
   17.7345  -16.1379    0.0000 C   0  0
   18.4399  -15.7084    0.0000 C   0  0
   18.4175  -14.8794    0.0000 C   0  0
   17.6938  -14.4877    0.0000 C   0  0
   10.3498  -16.7078    0.0000 N   0  0
    9.5248  -16.7002    0.0000 C   0  0
    9.1229  -15.9797    0.0000 C   0  0
    8.2986  -15.9718    0.0000 C   0  0
    7.8787  -16.6831    0.0000 C   0  0
   19.1205  -14.4475    0.0000 Cl  0  0
    9.1120  -17.4081    0.0000 C   0  0
    8.2902  -17.4065    0.0000 C   0  0
    8.0347  -18.1876    0.0000 C   0  0
    8.6987  -18.6720    0.0000 C   0  0
    9.3643  -18.1902    0.0000 C   0  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
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 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 32  1  0
 31 26  1  0
 13 14  2  0
 23 30  1  0
 31 32  2  0
  5  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
M  END

><pIC50 value against TTDC00088>
6.19246497193115

><pIC50 value against TTDC00006>
6.25963731050576

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   18.0069   -2.1333    0.0000 N   0  0
   18.0057   -2.9607    0.0000 C   0  0
   18.7206   -3.3735    0.0000 N   0  0
   18.7188   -1.7205    0.0000 C   0  0
   19.4341   -2.1297    0.0000 C   0  0
   19.4375   -2.9581    0.0000 C   0  0
   20.8658   -2.1238    0.0000 C   0  0
   20.1460   -1.7102    0.0000 C   0  0
   20.8692   -2.9523    0.0000 C   0  0
   20.1517   -3.3684    0.0000 C   0  0
   20.3257   -4.1794    0.0000 N   0  0
   21.1508   -4.2645    0.0000 N   0  0
   21.4866   -3.5061    0.0000 C   0  0
   22.1958   -3.0875    0.0000 C   0  0
   22.9142   -3.4931    0.0000 N   0  0
   22.1879   -2.2625    0.0000 O   0  0
   17.2909   -3.3726    0.0000 N   0  0
   16.5768   -2.9595    0.0000 C   0  0
   16.5779   -2.1347    0.0000 C   0  0
   15.8646   -1.7217    0.0000 C   0  0
   15.1488   -2.1337    0.0000 C   0  0
   15.1508   -2.9629    0.0000 C   0  0
   15.8647   -3.3722    0.0000 C   0  0
   19.9083   -4.8917    0.0000 C   0  0
   19.0834   -4.8864    0.0000 C   0  0
   20.3162   -5.6088    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 24 25  1  0
 10 11  1  0
 24 26  1  0
M  END

><pIC50 value against TTDC00088>
7.33724216831843

><pIC50 value against TTDC00006>
5.85636076472546

$$$$

  SciTegic12011113442D

 39 43  0  0  0  0            999 V2000
   -5.7868  -15.7900    0.0000 C   0  0
   -5.7880  -16.6171    0.0000 C   0  0
   -5.0734  -17.0298    0.0000 C   0  0
   -4.3572  -16.6166    0.0000 C   0  0
   -4.3601  -15.7864    0.0000 C   0  0
   -5.0752  -15.3774    0.0000 C   0  0
   -5.0776  -14.5527    0.0000 N   0  0
   -4.3647  -14.1382    0.0000 C   0  0
   -3.6514  -14.5509    0.0000 N   0  0
   -3.6614  -12.9015    0.0000 C   0  0
   -4.3709  -13.3176    0.0000 N   0  0
   -2.9409  -13.3114    0.0000 C   0  0
   -2.9407  -14.1410    0.0000 C   0  0
   -1.5074  -13.3111    0.0000 C   0  0
   -2.2266  -12.8943    0.0000 C   0  0
   -1.5072  -14.1407    0.0000 C   0  0
   -2.2263  -14.5485    0.0000 C   0  0
   -2.0606  -15.3583    0.0000 N   0  0
   -1.2392  -15.4510    0.0000 N   0  0
   -0.8974  -14.6985    0.0000 C   0  0
   -0.0894  -14.5333    0.0000 C   0  0
    0.4577  -15.1504    0.0000 N   0  0
    0.1714  -13.7509    0.0000 O   0  0
   -2.6171  -15.9669    0.0000 C   0  0
    1.2657  -14.9850    0.0000 C   0  0
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    2.8765  -14.6603    0.0000 C   0  0
    2.3303  -14.0413    0.0000 C   0  0
    2.6116  -15.4416    0.0000 C   0  0
    1.5190  -14.2035    0.0000 C   0  0
    1.5421  -16.3854    0.0000 C   0  0
    0.7334  -16.5467    0.0000 C   0  0
    0.9707  -13.5874    0.0000 C   0  0
    1.2300  -12.8046    0.0000 C   0  0
   -6.5024  -15.3779    0.0000 O   0  0
   -7.2212  -15.7903    0.0000 C   0  0
   -5.0736  -17.8545    0.0000 C   0  0
   -5.7879  -18.2667    0.0000 O   0  0
   -4.3595  -18.2670    0.0000 N   0  0
  9 13  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  1  0
  2  3  1  0
 21 23  2  0
 10 11  2  0
 18 24  1  0
 11  8  1  0
 22 25  1  0
 25 26  2  0
 12 13  2  0
 27 28  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
 25 30  1  0
 26 29  1  0
 29 27  2  0
 28 30  2  0
 12 15  1  0
 26 31  1  0
 13 17  1  0
 31 32  1  0
 16 14  1  0
 30 33  1  0
 14 15  1  0
 33 34  1  0
 16 17  2  0
  1 35  1  0
  3  4  2  0
 35 36  1  0
  7  8  1  0
  3 37  1  0
 37 38  2  0
  8  9  2  0
 37 39  1  0
M  END

><pIC50 value against TTDC00088>
5.25430077339749

><pIC50 value against TTDC00006>
6.11463877996849

$$$$

  SciTegic01161211242D

 27 31  0  0  0  0            999 V2000
   16.6763  -12.5426    0.0000 N   0  0
   16.6751  -13.3694    0.0000 C   0  0
   17.3895  -13.7821    0.0000 N   0  0
   17.3877  -12.1301    0.0000 C   0  0
   18.1027  -12.5389    0.0000 C   0  0
   18.1061  -13.3669    0.0000 C   0  0
   19.5334  -12.5331    0.0000 C   0  0
   18.8140  -12.1198    0.0000 C   0  0
   19.5368  -13.3610    0.0000 C   0  0
   18.8198  -13.7770    0.0000 C   0  0
   18.9937  -14.5874    0.0000 N   0  0
   19.8183  -14.6725    0.0000 N   0  0
   20.1539  -13.9146    0.0000 C   0  0
   20.8627  -13.4963    0.0000 C   0  0
   21.5807  -13.9016    0.0000 N   0  0
   20.8548  -12.6718    0.0000 O   0  0
   15.9607  -13.7812    0.0000 N   0  0
   15.2470  -13.3683    0.0000 C   0  0
   15.2480  -12.5439    0.0000 C   0  0
   14.5352  -12.1312    0.0000 C   0  0
   13.8199  -12.5429    0.0000 C   0  0
   13.8219  -13.3717    0.0000 C   0  0
   14.5353  -13.7807    0.0000 C   0  0
   18.5766  -15.2993    0.0000 C   0  0
   21.5886  -14.7261    0.0000 C   0  0
   21.1852  -15.4436    0.0000 C   0  0
   22.0098  -15.4357    0.0000 C   0  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 15 25  1  0
 26 25  1  0
 27 26  1  0
 25 27  1  0
 10 11  1  0
 11 12  1  0
M  END

><pIC50 value against TTDC00088>
7.09151498112135

><pIC50 value against TTDC00006>
6.67162039656126

$$$$

  SciTegic01161211263D

 31 35  0  0  0  0            999 V2000
    9.7882   -9.0894    0.0000 C   0  0
   10.1821   -8.3662    0.0000 O   0  0
   10.2175   -9.7921    0.0000 N   0  0
    4.0996  -10.3440    0.0000 C   0  0
    4.0984  -11.1698    0.0000 C   0  0
    4.8120  -11.5819    0.0000 C   0  0
    5.5271  -11.1694    0.0000 C   0  0
    5.5242  -10.3403    0.0000 C   0  0
    4.8102   -9.9319    0.0000 C   0  0
    4.8077   -9.1084    0.0000 N   0  0
    5.5196   -8.6945    0.0000 C   0  0
    6.2319   -9.1065    0.0000 N   0  0
    6.2219   -7.4594    0.0000 C   0  0
    5.5134   -7.8750    0.0000 N   0  0
    6.9414   -7.8689    0.0000 C   0  0
    6.9416   -8.6973    0.0000 C   0  0
    8.3728   -7.8686    0.0000 C   0  0
    7.6547   -7.4522    0.0000 C   0  0
    8.3730   -8.6970    0.0000 C   0  0
    7.6551   -9.1042    0.0000 C   0  0
    7.8204   -9.9128    0.0000 N   0  0
    8.6406  -10.0055    0.0000 N   0  0
    8.9813   -9.2543    0.0000 C   0  0
    7.2647  -10.5205    0.0000 C   0  0
    4.8123  -12.4005    0.0000 N   0  0
    4.0972  -12.8108    0.0000 C   0  0
    4.0950  -13.6308    0.0000 C   0  0
    4.8063  -14.0465    0.0000 N   0  0
    5.5214  -13.6363    0.0000 C   0  0
    5.5252  -12.8100    0.0000 C   0  0
    4.8030  -14.8700    0.0000 C   0  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 25 26  1  0
 12 16  1  0
  6  7  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  6 25  1  0
 15 16  2  0
 28 31  1  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00006>
7.27572413039921

$$$$

  SciTegic01161211243D

 30 34  0  0  0  0            999 V2000
    8.6776  -17.2872    0.0000 C   0  0
    9.0716  -16.5640    0.0000 O   0  0
    9.1070  -17.9900    0.0000 N   0  0
    2.9890  -18.5418    0.0000 C   0  0
    2.9878  -19.3676    0.0000 C   0  0
    3.7015  -19.7797    0.0000 C   0  0
    4.4166  -19.3672    0.0000 C   0  0
    4.4137  -18.5381    0.0000 C   0  0
    3.6997  -18.1297    0.0000 C   0  0
    3.6972  -17.3062    0.0000 N   0  0
    4.4091  -16.8923    0.0000 C   0  0
    5.1214  -17.3043    0.0000 N   0  0
    5.1114  -15.6572    0.0000 C   0  0
    4.4029  -16.0728    0.0000 N   0  0
    5.8308  -16.0667    0.0000 C   0  0
    5.8310  -16.8951    0.0000 C   0  0
    7.2623  -16.0664    0.0000 C   0  0
    6.5442  -15.6500    0.0000 C   0  0
    7.2625  -16.8948    0.0000 C   0  0
    6.5446  -17.3020    0.0000 C   0  0
    6.7099  -18.1106    0.0000 N   0  0
    7.5301  -18.2033    0.0000 N   0  0
    7.8708  -17.4521    0.0000 C   0  0
    6.1542  -18.7183    0.0000 C   0  0
    3.7018  -20.5983    0.0000 N   0  0
    2.9866  -21.0086    0.0000 C   0  0
    2.9845  -21.8286    0.0000 C   0  0
    3.6958  -22.2443    0.0000 O   0  0
    4.4109  -21.8341    0.0000 C   0  0
    4.4147  -21.0078    0.0000 C   0  0
 15 16  2  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 25 26  1  0
 12 16  1  0
  6  7  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  6 25  1  0
M  END

><pIC50 value against TTDC00088>
7.85387196432176

><pIC50 value against TTDC00006>
7.29242982390206

$$$$

  SciTegic12011113442D

 46 51  0  0  0  0            999 V2000
   -0.9421  -16.5919    0.0000 C   0  0
   -1.6966  -16.9895    0.0000 N   0  0
   -1.8361  -17.7810    0.0000 C   0  0
   -0.1903  -16.9411    0.0000 C   0  0
   -0.0055  -17.7394    0.0000 C   0  0
   -0.5356  -18.4123    0.0000 N   0  0
   -1.3279  -18.4123    0.0000 C   0  0
   -3.1223  -14.5125    0.0000 C   0  0
   -3.1234  -15.3398    0.0000 C   0  0
   -2.4086  -15.7527    0.0000 C   0  0
   -1.6922  -15.3394    0.0000 C   0  0
   -1.6950  -14.5088    0.0000 C   0  0
   -2.4104  -14.0997    0.0000 C   0  0
   -2.4129  -13.2747    0.0000 N   0  0
   -1.6996  -12.8601    0.0000 C   0  0
   -0.9861  -13.2728    0.0000 N   0  0
   -0.9961  -11.6228    0.0000 C   0  0
   -1.7059  -12.0391    0.0000 N   0  0
   -0.2753  -12.0330    0.0000 C   0  0
   -0.2752  -12.8629    0.0000 C   0  0
    1.1587  -12.0327    0.0000 C   0  0
    0.4393  -11.6156    0.0000 C   0  0
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    0.4396  -13.2705    0.0000 C   0  0
    0.6053  -14.0806    0.0000 N   0  0
    1.4270  -14.1734    0.0000 N   0  0
    1.7690  -13.4206    0.0000 C   0  0
    2.5772  -13.2552    0.0000 C   0  0
    3.1246  -13.8725    0.0000 N   0  0
    2.8382  -12.4726    0.0000 O   0  0
    0.0485  -14.6894    0.0000 C   0  0
    3.9328  -13.7072    0.0000 C   0  0
    4.4741  -14.3267    0.0000 C   0  0
    5.5443  -13.3824    0.0000 C   0  0
    4.9978  -12.7630    0.0000 C   0  0
    5.2792  -14.1640    0.0000 C   0  0
    4.1863  -12.9253    0.0000 C   0  0
    4.2094  -15.1081    0.0000 C   0  0
    3.4003  -15.2695    0.0000 C   0  0
    3.6377  -12.3091    0.0000 C   0  0
    3.8971  -11.5260    0.0000 C   0  0
   -3.8368  -14.1001    0.0000 O   0  0
   -4.5512  -14.5128    0.0000 C   0  0
   -2.4088  -16.5777    0.0000 C   0  0
   -3.1234  -16.9900    0.0000 O   0  0
   -0.1754  -19.1545    0.0000 C   0  0
 23 21  1  0
 21 22  1  0
 23 24  2  0
  5  6  1  0
 11 12  1  0
  6  7  1  0
 12 13  2  0
 13  8  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
  7  3  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
  4  5  1  0
 28 30  2  0
 14 15  1  0
 25 31  1  0
 29 32  1  0
 32 33  2  0
 15 16  2  0
 34 35  1  0
 16 20  1  0
  1  2  1  0
 19 17  1  0
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 32 37  1  0
 33 36  1  0
 36 34  2  0
 35 37  2  0
 17 18  2  0
 33 38  1  0
 18 15  1  0
 38 39  1  0
 19 20  2  0
 37 40  1  0
  2  3  1  0
 40 41  1  0
  9 10  1  0
  8 42  1  0
  1  4  1  0
 42 43  1  0
 10 11  2  0
 10 44  1  0
 19 22  1  0
 44 45  2  0
 44  2  1  0
 20 24  1  0
  6 46  1  0
M  END

><pIC50 value against TTDC00088>
5.44069198909299

><pIC50 value against TTDC00006>
6.4294570601181

$$$$

  SciTegic01161211252D

 26 28  0  0  0  0            999 V2000
    3.1197   -4.4229    0.0000 C   0  0
    3.1184   -5.2505    0.0000 C   0  0
    3.8314   -5.6633    0.0000 N   0  0
    4.5507   -5.2499    0.0000 C   0  0
    4.5475   -4.4189    0.0000 N   0  0
    3.8294   -4.0100    0.0000 C   0  0
    5.2656   -5.6618    0.0000 N   0  0
    5.9796   -5.2486    0.0000 C   0  0
    6.6920   -5.6654    0.0000 C   0  0
    7.4057   -5.2529    0.0000 C   0  0
    7.4054   -4.4270    0.0000 C   0  0
    6.6855   -4.0154    0.0000 C   0  0
    5.9748   -4.4302    0.0000 C   0  0
    3.8254   -3.1850    0.0000 C   0  0
    4.4920   -2.6964    0.0000 S   0  0
    4.2334   -1.9130    0.0000 C   0  0
    3.4084   -1.9168    0.0000 N   0  0
    3.1573   -2.7027    0.0000 C   0  0
    2.4384   -3.1075    0.0000 C   0  0
    4.7152   -1.2433    0.0000 C   0  0
    8.1189   -4.0130    0.0000 O   0  0
    8.8343   -4.4238    0.0000 C   0  0
    6.6818   -3.1904    0.0000 O   0  0
    7.3945   -2.7747    0.0000 C   0  0
    8.1203   -5.6652    0.0000 O   0  0
    8.1207   -6.4902    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
6.62160209905186

><pIC50 value against TTDC00006>
9.39794000867204

$$$$

  SciTegic01161211242D

 35 39  0  0  0  0            999 V2000
    9.3956  -20.1188    0.0000 N   0  0
    9.8023  -20.8394    0.0000 C   0  0
   10.6278  -20.8465    0.0000 N   0  0
   11.0476  -20.1337    0.0000 C   0  0
   10.6359  -19.4123    0.0000 C   0  0
    9.8118  -19.4088    0.0000 C   0  0
   11.0518  -18.6998    0.0000 C   0  0
   11.8727  -20.1395    0.0000 C   0  0
   12.3015  -20.8417    0.0000 C   0  0
   13.1042  -20.6510    0.0000 N   0  0
   13.1710  -19.8286    0.0000 C   0  0
   12.4095  -19.5111    0.0000 C   0  0
   13.8755  -19.3992    0.0000 C   0  0
   13.8559  -18.5744    0.0000 O   0  0
   14.5997  -19.7946    0.0000 N   0  0
   15.3042  -19.3652    0.0000 C   0  0  1  0  0  0
   16.0283  -19.7607    0.0000 C   0  0
   15.2846  -18.5404    0.0000 C   0  0
   15.9891  -18.1109    0.0000 O   0  0
   16.0447  -20.5848    0.0000 C   0  0
   16.7679  -20.9802    0.0000 C   0  0
   17.4735  -20.5506    0.0000 C   0  0
   17.4511  -19.7217    0.0000 C   0  0
   16.7273  -19.3300    0.0000 C   0  0
    9.3831  -21.5501    0.0000 N   0  0
    8.5582  -21.5425    0.0000 C   0  0
    8.1562  -20.8220    0.0000 C   0  0
    7.3320  -20.8140    0.0000 C   0  0
    6.9120  -21.5253    0.0000 C   0  0
   18.1540  -19.2897    0.0000 Cl  0  0
    8.1453  -22.2505    0.0000 C   0  0
    7.3236  -22.2489    0.0000 C   0  0
    7.0682  -23.0299    0.0000 O   0  0
    7.7320  -23.5143    0.0000 C   0  0
    8.3978  -23.0325    0.0000 O   0  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 32  1  0
 31 26  1  0
 13 14  2  0
 23 30  1  0
 31 32  2  0
  5  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
M  END

><pIC50 value against TTDC00088>
6.67985371388895

><pIC50 value against TTDC00006>
7.82390874094432

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    7.1020    2.7914    0.0000 N   0  0
    7.1009    1.9641    0.0000 C   0  0
    7.8156    1.5513    0.0000 N   0  0
    7.8138    3.2042    0.0000 C   0  0
    8.5292    2.7950    0.0000 C   0  0
    8.5326    1.9667    0.0000 C   0  0
    9.9606    2.8009    0.0000 C   0  0
    9.2409    3.2145    0.0000 C   0  0
    9.9640    1.9725    0.0000 C   0  0
    9.2466    1.5564    0.0000 C   0  0
    9.4207    0.7455    0.0000 N   0  0
   10.2457    0.6604    0.0000 N   0  0
   10.5814    1.4188    0.0000 C   0  0
   11.2906    1.8373    0.0000 C   0  0
   12.0088    1.4318    0.0000 N   0  0
   11.2827    2.6622    0.0000 O   0  0
    6.3862    1.5522    0.0000 N   0  0
    5.6720    1.9653    0.0000 C   0  0
    5.6731    2.7900    0.0000 C   0  0
    4.9599    3.2030    0.0000 C   0  0
    4.2442    2.7910    0.0000 C   0  0
    4.2462    1.9619    0.0000 C   0  0
    4.9600    1.5526    0.0000 C   0  0
    9.0033    0.0333    0.0000 C   0  0
    8.1784    0.0386    0.0000 C   0  0
    7.7613   -0.6731    0.0000 F   0  0
    7.7705    0.7557    0.0000 F   0  0
    7.3535    0.0458    0.0000 F   0  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 24 25  1  0
 10 11  1  0
 25 26  1  0
 11 12  1  0
 25 27  1  0
 12 13  2  0
 25 28  1  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00006>
7.3767507096021

$$$$

  SciTegic01161211252D

 29 33  0  0  0  0            999 V2000
    7.9482   -1.3776    0.0000 N   0  0
    7.9470   -2.2041    0.0000 C   0  0
    8.6611   -2.6165    0.0000 N   0  0
    8.6593   -0.9653    0.0000 C   0  0
    9.3739   -1.3740    0.0000 C   0  0
    9.3773   -2.2016    0.0000 C   0  0
   10.8040   -1.3681    0.0000 C   0  0
   10.0850   -0.9550    0.0000 C   0  0
   10.8074   -2.1957    0.0000 C   0  0
   10.0907   -2.6113    0.0000 C   0  0
   10.2645   -3.4215    0.0000 N   0  0
   11.0887   -3.5065    0.0000 N   0  0
   11.4241   -2.7489    0.0000 C   0  0
   12.1325   -2.3308    0.0000 C   0  0
   12.8502   -2.7360    0.0000 N   0  0
   12.1246   -1.5068    0.0000 O   0  0
    7.2330   -2.6155    0.0000 N   0  0
    6.5197   -2.2030    0.0000 C   0  0
    6.5208   -1.3790    0.0000 C   0  0
    5.8083   -0.9664    0.0000 C   0  0
    5.0932   -1.3780    0.0000 C   0  0
    5.0952   -2.2064    0.0000 C   0  0
    5.8084   -2.6151    0.0000 C   0  0
    9.8475   -4.1330    0.0000 C   0  0
    9.0219   -4.1257    0.0000 C   0  0
    8.6052   -4.8331    0.0000 C   0  0
    9.0094   -5.5523    0.0000 C   0  0
    9.8350   -5.5596    0.0000 C   0  0
   10.2564   -4.8477    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
 24 25  1  0
  2  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  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 TTDC00088>
8.15490195998574

><pIC50 value against TTDC00006>
6.77211329538633

$$$$

  CDK    9/16/09,9:56
 
 18 20  0  0  0  0  0  0  0  0999 V2000
    1.7086   -1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068   -0.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905   -0.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2055   -0.3221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2764   -0.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1025   -0.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5901   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3737   -0.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5847   -1.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    1.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4280    1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104   -1.6569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -1.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1841    0.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  2  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12  9  2  0  0  0  0 
  8  9  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
  8 16  1  0  0  0  0 
  5 16  1  0  0  0  0 
 11 17  1  0  0  0  0 
 12 17  1  0  0  0  0 
 10 18  1  0  0  0  0 
 13 18  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.00436480540245

><pIC50 value against TTDC00006>
7.15490195998574

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   12.1865   -4.3880    0.0000 N   0  0
   12.5932   -5.1086    0.0000 C   0  0
   13.4186   -5.1157    0.0000 N   0  0
   13.8384   -4.4030    0.0000 C   0  0
   13.4267   -3.6816    0.0000 C   0  0
   12.6026   -3.6781    0.0000 C   0  0
   13.8425   -2.9691    0.0000 C   0  0
   14.6634   -4.4088    0.0000 C   0  0
   15.0922   -5.1108    0.0000 C   0  0
   15.8949   -4.9202    0.0000 N   0  0
   15.9616   -4.0979    0.0000 C   0  0
   15.2002   -3.7804    0.0000 C   0  0
   16.6661   -3.6685    0.0000 C   0  0
   16.6465   -2.8437    0.0000 O   0  0
   17.3902   -4.0639    0.0000 N   0  0
   18.0946   -3.6345    0.0000 C   0  0  1  0  0  0
   18.8187   -4.0299    0.0000 C   0  0
   18.0750   -2.8097    0.0000 C   0  0
   18.7795   -2.3804    0.0000 O   0  0
   18.8350   -4.8540    0.0000 C   0  0
   19.5583   -5.2493    0.0000 C   0  0
   20.2637   -4.8199    0.0000 C   0  0
   20.2413   -3.9909    0.0000 C   0  0
   19.5176   -3.5993    0.0000 C   0  0
   12.1741   -5.8192    0.0000 N   0  0
   11.3492   -5.8116    0.0000 C   0  0
   10.9473   -5.0912    0.0000 C   0  0
   10.1231   -5.0833    0.0000 C   0  0
    9.7032   -5.7945    0.0000 C   0  0
   10.1135   -6.5151    0.0000 C   0  0
   10.9364   -6.5195    0.0000 C   0  0
   20.9443   -3.5591    0.0000 Cl  0  0
   11.3454   -7.2360    0.0000 C   0  0
    8.8782   -5.7880    0.0000 Cl  0  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 13 15  1  0
 23 32  1  0
  3  4  2  0
 31 33  1  0
 15 16  1  0
 29 34  1  0
M  END

><pIC50 value against TTDC00088>
7.11918640771921

><pIC50 value against TTDC00006>
6.38721614328026

$$$$

  SciTegic01161211243D

 34 38  0  0  0  0            999 V2000
   16.5427    0.8303    0.0000 C   0  0
   16.9366    1.5535    0.0000 O   0  0
   16.9721    0.1276    0.0000 N   0  0
   10.8541   -0.4242    0.0000 C   0  0
   10.8529   -1.2501    0.0000 C   0  0
   11.5665   -1.6622    0.0000 C   0  0
   12.2817   -1.2497    0.0000 C   0  0
   12.2788   -0.4205    0.0000 C   0  0
   11.5647   -0.0122    0.0000 C   0  0
   11.5623    0.8113    0.0000 N   0  0
   12.2742    1.2252    0.0000 C   0  0
   12.9865    0.8132    0.0000 N   0  0
   12.9765    2.4603    0.0000 C   0  0
   12.2680    2.0447    0.0000 N   0  0
   13.6959    2.0508    0.0000 C   0  0
   13.6961    1.2224    0.0000 C   0  0
   15.1274    2.0511    0.0000 C   0  0
   14.4093    2.4675    0.0000 C   0  0
   15.1276    1.2227    0.0000 C   0  0
   14.4096    0.8155    0.0000 C   0  0
   14.5750    0.0069    0.0000 N   0  0
   15.3952   -0.0857    0.0000 N   0  0
   15.7359    0.6654    0.0000 C   0  0
   14.0193   -0.6008    0.0000 C   0  0
   15.5347    2.7700    0.0000 C   0  0
   15.8383    1.6429    0.0000 C   0  0
   16.5781   -0.5956    0.0000 C   0  0
   12.9932   -1.6640    0.0000 N   0  0
   12.9925   -2.4885    0.0000 C   0  0
   13.7022   -2.8990    0.0000 C   0  0
   14.4172   -2.4896    0.0000 N   0  0
   14.4179   -1.6652    0.0000 C   0  0
   13.7036   -1.2501    0.0000 C   0  0
   15.1295   -2.9030    0.0000 C   0  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
 17 25  1  0
  6  7  2  0
 17 26  1  0
 15 13  1  0
  3 27  1  0
 28 29  1  0
 13 14  2  0
 14 11  1  0
 15 16  2  0
  7  8  1  0
  4  5  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 28  1  0
  8  9  2  0
 31 34  1  0
M  END

><pIC50 value against TTDC00088>
7.50863830616573

><pIC50 value against TTDC00006>
6

$$$$

  SciTegic01161211243D

 33 37  0  0  0  0            999 V2000
    8.4025   -6.4270    0.0000 C   0  0
    8.7964   -5.7039    0.0000 O   0  0
    8.8317   -7.1297    0.0000 N   0  0
    2.7143   -7.6814    0.0000 C   0  0
    2.7131   -8.5073    0.0000 C   0  0
    3.4267   -8.9193    0.0000 C   0  0
    4.1417   -8.5068    0.0000 C   0  0
    4.1388   -7.6778    0.0000 C   0  0
    3.4249   -7.2694    0.0000 C   0  0
    3.4224   -6.4459    0.0000 N   0  0
    4.1343   -6.0321    0.0000 C   0  0
    4.8465   -6.4441    0.0000 N   0  0
    4.8365   -4.7972    0.0000 C   0  0
    4.1281   -5.2127    0.0000 N   0  0
    5.5559   -5.2065    0.0000 C   0  0
    5.5561   -6.0349    0.0000 C   0  0
    6.9872   -5.2062    0.0000 C   0  0
    6.2691   -4.7900    0.0000 C   0  0
    6.9874   -6.0346    0.0000 C   0  0
    6.2695   -6.4417    0.0000 C   0  0
    6.4348   -7.2503    0.0000 N   0  0
    7.2550   -7.3429    0.0000 N   0  0
    7.5957   -6.5919    0.0000 C   0  0
    5.8792   -7.8580    0.0000 C   0  0
    7.3944   -4.4874    0.0000 C   0  0
    7.6981   -5.6145    0.0000 C   0  0
    8.4378   -7.8528    0.0000 C   0  0
    4.8532   -8.9166    0.0000 N   0  0
    4.8525   -9.7409    0.0000 C   0  0
    5.5622  -10.1515    0.0000 C   0  0
    6.2771   -9.7421    0.0000 O   0  0
    6.2778   -8.9177    0.0000 C   0  0
    5.5636   -8.5027    0.0000 C   0  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
  6  7  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  2  0
 17 25  1  0
  7  8  1  0
 17 26  1  0
  4  5  2  0
  3 27  1  0
 28 29  1  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  7 28  1  0
M  END

><pIC50 value against TTDC00088>
6.60554831917378

><pIC50 value against TTDC00006>
6.20411998265593

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
   -2.7241  -12.0807    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3500  -12.6271    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0220  -13.3886    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0130  -12.5039    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1964  -13.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4841  -13.7367    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8606  -13.1911    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1874  -12.4285    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0344  -13.1716    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3939  -13.8766    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3620  -12.4480    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4434  -14.0978    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0399  -14.8174    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4613  -15.5266    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2149  -14.8277    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2860  -15.5139    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7073  -16.2223    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3037  -16.9429    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4744  -16.9506    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0569  -16.2415    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1857  -12.4319    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5821  -11.7092    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1536  -11.0032    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0680  -11.7475    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3260  -11.0265    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1013  -10.3268    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9225  -10.3471    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3145  -11.0728    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8849  -11.7694    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7241  -17.6527    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  4  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
  2  3  1  0     0  0
 11 21  2  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 25  1  0     0  0
 24 11  1  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  3 12  1  0     0  0
 25 26  2  0     0  0
  3  5  2  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
  4  1  2  0     0  0
 28 29  1  0     0  0
 29 24  2  0     0  0
 13 14  1  0     0  0
 18 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.97881070093006

><pIC50 value against TTDC00006>
6.35654732351381

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   19.5445   -1.7276    0.0000 N   0  0
   19.5433   -2.5543    0.0000 C   0  0
   20.2575   -2.9669    0.0000 N   0  0
   20.2557   -1.3153    0.0000 C   0  0
   20.9705   -1.7240    0.0000 C   0  0
   20.9739   -2.5518    0.0000 C   0  0
   22.4009   -1.7181    0.0000 C   0  0
   21.6817   -1.3049    0.0000 C   0  0
   22.4043   -2.5459    0.0000 C   0  0
   21.6875   -2.9617    0.0000 C   0  0
   21.8613   -3.7720    0.0000 N   0  0
   22.6857   -3.8570    0.0000 N   0  0
   23.0211   -3.0993    0.0000 C   0  0
   23.7298   -2.6810    0.0000 C   0  0
   24.4476   -3.0864    0.0000 N   0  0
   23.7219   -1.8568    0.0000 O   0  0
   18.8291   -2.9659    0.0000 N   0  0
   18.1156   -2.5532    0.0000 C   0  0
   18.1166   -1.7290    0.0000 C   0  0
   17.4039   -1.3164    0.0000 C   0  0
   16.6888   -1.7280    0.0000 C   0  0
   16.6908   -2.5566    0.0000 C   0  0
   17.4040   -2.9655    0.0000 C   0  0
   21.4443   -4.4837    0.0000 C   0  0
   15.9747   -1.3163    0.0000 O   0  0
   15.9742   -0.4920    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 21 25  1  0
 10 11  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDC00006>
6.89279003035213

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -5.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -5.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -6.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -4.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3  4  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00006>
5.95860731484178

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   18.2155  -10.0243    0.0000 N   0  0
   18.2143  -10.8509    0.0000 C   0  0
   18.9285  -11.2633    0.0000 N   0  0
   18.9267   -9.6118    0.0000 C   0  0
   19.6414  -10.0207    0.0000 C   0  0
   19.6448  -10.8483    0.0000 C   0  0
   21.0718  -10.0148    0.0000 C   0  0
   20.3526   -9.6015    0.0000 C   0  0
   21.0752  -10.8425    0.0000 C   0  0
   20.3583  -11.2582    0.0000 C   0  0
   20.5322  -12.0685    0.0000 N   0  0
   21.3565  -12.1535    0.0000 N   0  0
   21.6920  -11.3958    0.0000 C   0  0
   22.4006  -10.9776    0.0000 C   0  0
   23.1183  -11.3828    0.0000 N   0  0
   22.3927  -10.1533    0.0000 O   0  0
   17.5001  -11.2624    0.0000 N   0  0
   16.7867  -10.8497    0.0000 C   0  0
   16.7878  -10.0257    0.0000 C   0  0
   16.0751   -9.6130    0.0000 C   0  0
   15.3599  -10.0247    0.0000 C   0  0
   15.3619  -10.8531    0.0000 C   0  0
   16.0752  -11.2620    0.0000 C   0  0
   20.1151  -12.7802    0.0000 C   0  0
   16.0771  -12.0863    0.0000 N   0  0
   15.3642  -12.5000    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 23 25  1  0
 10 11  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
7.76955107862173

><pIC50 value against TTDC00006>
5.53760200210104

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    3.9100  -24.6861    0.0000 C   0  0
    3.9070  -25.5136    0.0000 C   0  0
    4.6189  -25.9280    0.0000 N   0  0
    5.3390  -25.5164    0.0000 C   0  0
    5.3378  -24.6853    0.0000 N   0  0
    4.6207  -24.2749    0.0000 C   0  0
    6.0529  -25.9298    0.0000 N   0  0
    6.7678  -25.5182    0.0000 C   0  0
    7.4792  -25.9366    0.0000 C   0  0
    8.1937  -25.5258    0.0000 C   0  0
    8.1953  -24.7000    0.0000 C   0  0
    7.4764  -24.2868    0.0000 C   0  0
    6.7649  -24.6999    0.0000 C   0  0
    4.6186  -23.4500    0.0000 C   0  0
    5.2862  -22.9630    0.0000 S   0  0
    5.0296  -22.1787    0.0000 C   0  0
    4.2045  -22.1810    0.0000 N   0  0
    3.9516  -22.9662    0.0000 C   0  0
    3.2318  -23.3693    0.0000 C   0  0
    5.4571  -21.4729    0.0000 N   0  0
    8.9096  -24.2876    0.0000 N   0  0
    9.6207  -24.7026    0.0000 C   0  0
   10.3330  -24.2936    0.0000 C   0  0
   10.3373  -23.4684    0.0000 N   0  0
    9.6231  -23.0537    0.0000 C   0  0
    8.9046  -23.4643    0.0000 C   0  0
   11.0533  -23.0587    0.0000 C   0  0
   11.7662  -23.4704    0.0000 O   0  0
   11.0566  -22.2303    0.0000 C   0  0
    6.2819  -21.4904    0.0000 C   0  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 24 27  1  0
 13  8  1  0
  1  2  2  0
 27 28  2  0
 27 29  1  0
  6 14  1  0
 20 30  1  0
M  END

><pIC50 value against TTDC00088>
6.52724355068279

><pIC50 value against TTDC00006>
7.92081875395237

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   12.1540   -9.6094    0.0000 N   0  0
   12.5606  -10.3301    0.0000 C   0  0
   13.3862  -10.3372    0.0000 N   0  0
   13.8060   -9.6244    0.0000 C   0  0
   13.3943   -8.9031    0.0000 C   0  0
   12.5701   -8.8995    0.0000 C   0  0
   13.8101   -8.1904    0.0000 C   0  0
   14.6311   -9.6302    0.0000 C   0  0
   15.0598  -10.3324    0.0000 C   0  0
   15.8625  -10.1418    0.0000 N   0  0
   15.9293   -9.3193    0.0000 C   0  0
   15.1679   -9.0018    0.0000 C   0  0
   16.6339   -8.8899    0.0000 C   0  0
   16.6142   -8.0651    0.0000 O   0  0
   17.3579   -9.2853    0.0000 N   0  0
   18.0625   -8.8559    0.0000 C   0  0  1  0  0  0
   18.7866   -9.2513    0.0000 C   0  0
   18.0429   -8.0311    0.0000 C   0  0
   18.7473   -7.6017    0.0000 O   0  0
   18.8029  -10.0755    0.0000 C   0  0
   19.5262  -10.4709    0.0000 C   0  0
   20.2317  -10.0414    0.0000 C   0  0
   20.2093   -9.2123    0.0000 C   0  0
   19.4856   -8.8208    0.0000 C   0  0
   12.1416  -11.0407    0.0000 N   0  0
   11.3165  -11.0331    0.0000 C   0  0
   10.9147  -10.3128    0.0000 C   0  0
   10.0905  -10.3048    0.0000 C   0  0
    9.6705  -11.0160    0.0000 C   0  0
   10.0809  -11.7367    0.0000 C   0  0
   10.9038  -11.7411    0.0000 C   0  0
   20.9124   -8.7805    0.0000 Cl  0  0
   11.3128  -12.4576    0.0000 F   0  0
    8.8455  -11.0095    0.0000 Cl  0  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 13 15  1  0
 23 32  1  0
  3  4  2  0
 31 33  1  0
 15 16  1  0
 29 34  1  0
M  END

><pIC50 value against TTDC00088>
6.5003129173816

><pIC50 value against TTDC00006>
6.26760624017703

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   -5.8590  -17.9252    0.0000 C   0  0
   -5.8603  -18.7528    0.0000 C   0  0
   -5.1473  -19.1656    0.0000 N   0  0
   -4.4280  -18.7523    0.0000 C   0  0
   -4.4312  -17.9212    0.0000 N   0  0
   -5.1493  -17.5123    0.0000 C   0  0
   -3.7131  -19.1641    0.0000 N   0  0
   -2.9991  -18.7509    0.0000 C   0  0
   -2.2867  -19.1677    0.0000 C   0  0
   -1.5730  -18.7552    0.0000 C   0  0
   -1.5733  -17.9294    0.0000 C   0  0
   -2.2931  -17.5177    0.0000 C   0  0
   -3.0038  -17.9325    0.0000 C   0  0
   -5.1532  -16.6874    0.0000 C   0  0
   -4.4866  -16.1987    0.0000 S   0  0
   -4.7450  -15.4150    0.0000 C   0  0
   -5.5702  -15.4192    0.0000 N   0  0
   -5.8214  -16.2050    0.0000 C   0  0
   -6.5403  -16.6098    0.0000 C   0  0
   -4.2632  -14.7453    0.0000 N   0  0
   -0.8598  -17.5153    0.0000 N   0  0
   -0.1477  -17.9287    0.0000 C   0  0
    0.5636  -17.5182    0.0000 C   0  0
    0.5661  -16.6927    0.0000 O   0  0
   -0.1492  -16.2797    0.0000 C   0  0
   -0.8668  -16.6920    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
6.4089353929735

><pIC50 value against TTDC00006>
8.09691001300806

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    4.3002   -3.6016    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6751   -4.1474    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0026   -4.9081    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0106   -4.0244    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8274   -4.8321    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5389   -5.2558    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1617   -4.7108    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8352   -3.9491    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9868   -4.6913    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4148   -5.3955    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3829   -3.9685    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5817   -5.6165    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9848   -6.3353    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5639   -7.0437    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8088   -6.3456    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7401   -7.0310    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3193   -7.7386    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7224   -8.4584    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5507   -8.4661    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9678   -7.7578    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4953   -7.7279    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
  3 12  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  4  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
  2  3  1  0     0  0
 17 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.67571754470231

><pIC50 value against TTDC00006>
5.31425826139774

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
   11.7362   -5.2157    0.0000 C   0  0
   11.7349   -6.0433    0.0000 C   0  0
   12.4479   -6.4563    0.0000 N   0  0
   13.1672   -6.0428    0.0000 C   0  0
   13.1641   -5.2117    0.0000 N   0  0
   12.4459   -4.8030    0.0000 C   0  0
   13.8821   -6.4546    0.0000 N   0  0
   14.5962   -6.0415    0.0000 C   0  0
   15.3086   -6.4582    0.0000 C   0  0
   16.0222   -6.0459    0.0000 C   0  0
   16.0219   -5.2200    0.0000 C   0  0
   15.3020   -4.8083    0.0000 C   0  0
   14.5913   -5.2231    0.0000 C   0  0
   12.4421   -3.9780    0.0000 C   0  0
   13.1087   -3.4893    0.0000 S   0  0
   12.8502   -2.7055    0.0000 C   0  0
   12.0250   -2.7097    0.0000 N   0  0
   11.7738   -3.4955    0.0000 C   0  0
   11.0549   -3.9003    0.0000 C   0  0
   13.2596   -1.9893    0.0000 N   0  0
   16.7354   -4.8058    0.0000 O   0  0
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   15.2984   -3.9833    0.0000 O   0  0
   16.0110   -3.5676    0.0000 C   0  0
   16.7369   -6.4580    0.0000 O   0  0
   16.7372   -7.2830    0.0000 C   0  0
   14.0846   -1.9857    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
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 14 15  1  0
  4  7  1  0
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M  END

><pIC50 value against TTDC00088>
6.59176003468815

><pIC50 value against TTDC00006>
9

$$$$

  Mrv0541 04051115152D          

 23 25  0  0  0  0            999 V2000
    0.5126    2.3699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4942   -3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
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 10  9  2  0  0  0  0
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 17 18  2  0  0  0  0
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 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.65757731917779

><pIC50 value against TTDC00006>
8.16115090926274

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
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 23 32  1  0
  3  4  2  0
 31 33  1  0
 15 16  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00088>
6.34678748622466

><pIC50 value against TTDC00006>
6.14266750356873

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   -3.4973    1.0292    0.0000 C   0  0
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   -2.7836   -0.2110    0.0000 C   0  0
   -2.7854    1.4420    0.0000 C   0  0
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   -2.0698    0.2064    0.0000 C   0  0
   -1.2837   -0.0488    0.0000 N   0  0
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   -1.2841    1.2884    0.0000 C   0  0
   -1.0328    2.0694    0.0000 C   0  0
   -0.2482    2.3246    0.0000 C   0  0
   -0.2485    3.1496    0.0000 N   0  0
   -1.0333    3.4043    0.0000 N   0  0
   -1.5179    2.7366    0.0000 C   0  0
   -2.7814   -1.0360    0.0000 N   0  0
   -3.4948   -1.4504    0.0000 C   0  0
   -4.2526   -1.1160    0.0000 S   0  0
   -4.8030   -1.7306    0.0000 N   0  0
   -4.3886   -2.4440    0.0000 C   0  0
   -3.5821   -2.2702    0.0000 C   0  0
   -4.2118    1.4415    0.0000 S   0  0
   -4.9262    1.0289    0.0000 C   0  0
   -4.7220   -3.1986    0.0000 C   0  0
  2  3  2  0
  3  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
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 21 22  1  0
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 19 23  1  0
M  END

><pIC50 value against TTDC00088>
5.64340056427503

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  SciTegic01161211243D

 33 37  0  0  0  0            999 V2000
    0.6170   -7.4584    0.0000 C   0  0
    1.0110   -6.7353    0.0000 O   0  0
    1.0463   -8.1611    0.0000 N   0  0
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   -4.3644  -12.4151    0.0000 O   0  0
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   -3.6456  -11.1787    0.0000 C   0  0
   -0.3910   -5.5189    0.0000 C   0  0
   -0.0873   -6.6458    0.0000 C   0  0
    0.6524   -8.8842    0.0000 C   0  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
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 23  1  1  0
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 15 16  2  0
 17 31  1  0
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 17 32  1  0
  4  5  2  0
  3 33  1  0
M  END

><pIC50 value against TTDC00088>
6.86327943284359

><pIC50 value against TTDC00006>
6.18775530319963

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   -2.5551   -4.6130    0.0000 N   0  0
   -2.1485   -5.3336    0.0000 C   0  0
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   -3.8053   -6.7445    0.0000 C   0  0
    6.2026   -3.7841    0.0000 Cl  0  0
   -3.3962   -7.4610    0.0000 C   0  0
   -5.0447   -7.4522    0.0000 F   0  0
  4  8  1  0
 16 17  1  0
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 16 18  1  6
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 17 20  2  0
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 22 23  1  0
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 12  8  1  0
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 26 27  2  0
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 28 29  2  0
 13 14  2  0
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 30 31  2  0
 31 26  1  0
 13 15  1  0
 23 32  1  0
  3  4  2  0
 31 33  1  0
 15 16  1  0
 30 34  1  0
M  END

><pIC50 value against TTDC00088>
6.82390874094432

><pIC50 value against TTDC00006>
6.38721614328026

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   11.3741  -11.8431    0.0000 C   0  0
   11.3729  -12.6708    0.0000 C   0  0
   12.0858  -13.0837    0.0000 N   0  0
   12.8052  -12.6702    0.0000 C   0  0
   12.8020  -11.8392    0.0000 N   0  0
   12.0838  -11.4304    0.0000 C   0  0
   13.5200  -13.0820    0.0000 N   0  0
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   12.4882   -9.3330    0.0000 C   0  0
   11.6630   -9.3371    0.0000 N   0  0
   11.4118  -10.1230    0.0000 C   0  0
   10.6928  -10.5278    0.0000 C   0  0
   12.9698   -8.6633    0.0000 C   0  0
   16.3733  -11.4333    0.0000 N   0  0
   17.0855  -11.8468    0.0000 C   0  0
   17.7968  -11.4361    0.0000 C   0  0
   17.7992  -10.6108    0.0000 O   0  0
   17.0840  -10.1977    0.0000 C   0  0
   16.3664  -10.6099    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
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  3  4  2  0
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 10 11  2  0
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 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
5.98338445244282

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  SciTegic01161211252D

 27 29  0  0  0  0            999 V2000
    3.1104  -11.9162    0.0000 C   0  0
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    9.5385  -11.5032    0.0000 C   0  0
   10.2560  -11.9122    0.0000 O   0  0
    9.5388  -10.6763    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
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 20 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 11 23  1  0
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 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 12 13  2  0
 25 26  2  0
 25 27  1  0
M  END

><pIC50 value against TTDC00088>
7.49485002168009

><pIC50 value against TTDC00006>
8.30102999566398

$$$$

  SciTegic01161211252D

 25 28  0  0  0  0            999 V2000
   18.4742    3.2257    0.0000 N   0  0
   18.4730    2.3992    0.0000 C   0  0
   19.1871    1.9868    0.0000 N   0  0
   19.1853    3.6380    0.0000 C   0  0
   19.8998    3.2293    0.0000 C   0  0
   19.9032    2.4018    0.0000 C   0  0
   21.3300    3.2352    0.0000 C   0  0
   20.6110    3.6483    0.0000 C   0  0
   21.3334    2.4076    0.0000 C   0  0
   20.6167    1.9919    0.0000 C   0  0
   20.7905    1.1818    0.0000 N   0  0
   21.6147    1.0968    0.0000 N   0  0
   21.9501    1.8544    0.0000 C   0  0
   22.6585    2.2725    0.0000 C   0  0
   23.3762    1.8674    0.0000 N   0  0
   22.6506    3.0966    0.0000 O   0  0
   17.7590    1.9877    0.0000 N   0  0
   17.0457    2.4004    0.0000 C   0  0
   17.0468    3.2243    0.0000 C   0  0
   16.3342    3.6368    0.0000 C   0  0
   15.6192    3.2253    0.0000 C   0  0
   15.6212    2.3970    0.0000 C   0  0
   16.3343    1.9881    0.0000 C   0  0
   20.3735    0.4703    0.0000 C   0  0
   16.3362    1.1640    0.0000 N   0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 23 25  1  0
M  END

><pIC50 value against TTDC00088>
8.15490195998574

><pIC50 value against TTDC00006>
5.60258145764865

$$$$

  SciTegic01161211253D

 21 25  0  0  0  0            999 V2000
   -2.8246    3.8041    0.0000 C   0  0
   -3.5392    2.5614    0.0000 C   0  0
   -3.5379    3.3920    0.0000 C   0  0
   -4.3276    3.6500    0.0000 O   0  0
   -4.8169    2.9786    0.0000 C   0  0
   -4.3296    2.3059    0.0000 O   0  0
   -2.0778    3.3859    0.0000 C   0  0
   -1.3971    2.1525    0.0000 C   0  0
   -0.8192    2.9253    0.0000 N   0  0
   -1.2812    3.6128    0.0000 C   0  0
   -2.1079    2.5606    0.0000 C   0  0
   -2.8237    2.1498    0.0000 C   0  0
   -1.3945    1.3286    0.0000 C   0  0
   -2.1110    0.9128    0.0000 C   0  0
   -2.8220    1.3252    0.0000 C   0  0
   -3.5325    0.9156    0.0000 C   0  0
   -3.5332    0.0940    0.0000 C   0  0
   -2.8175   -0.3164    0.0000 C   0  0
   -2.1099    0.0954    0.0000 C   0  0
   -0.9971    4.3959    0.0000 O   0  0
   -1.3930   -0.3162    0.0000 O   0  0
  8  9  1  0
  9 10  1  0
 10  7  1  0
  2  3  1  0
  3  4  1  0
 11 12  1  0
 12 15  1  0
  4  5  1  0
 14 13  1  0
 13  8  2  0
  5  6  1  0
  6  2  1  0
 14 15  2  0
  7 11  2  0
 15 16  1  0
  2 12  2  0
 16 17  2  0
 17 18  1  0
  7  1  1  0
 18 19  2  0
 19 14  1  0
  1  3  2  0
 10 20  2  0
 11  8  1  0
 19 21  1  0
M  END

><pIC50 value against TTDC00088>
7.45593195564972

><pIC50 value against TTDC00006>
5.66958622665081

$$$$

  SciTegic01161211242D

 24 27  0  0  0  0            999 V2000
   -2.5239    2.4518    0.0000 N   0  0
   -2.5251    1.6252    0.0000 C   0  0
   -1.8110    1.2128    0.0000 N   0  0
   -1.8128    2.8642    0.0000 C   0  0
   -1.0981    2.4554    0.0000 C   0  0
   -1.0947    1.6278    0.0000 C   0  0
    0.3321    2.4613    0.0000 C   0  0
   -0.3870    2.8745    0.0000 C   0  0
    0.3355    1.6336    0.0000 C   0  0
   -0.3812    1.2179    0.0000 C   0  0
   -0.2074    0.4077    0.0000 N   0  0
    0.6169    0.3227    0.0000 N   0  0
    0.9523    1.0803    0.0000 C   0  0
    1.6609    1.4985    0.0000 C   0  0
    2.3786    1.0933    0.0000 N   0  0
    1.6530    2.3227    0.0000 O   0  0
   -3.2392    1.2137    0.0000 N   0  0
   -3.9526    1.6264    0.0000 C   0  0
   -3.9516    2.4504    0.0000 C   0  0
   -4.6642    2.8630    0.0000 C   0  0
   -5.3792    2.4514    0.0000 C   0  0
   -5.3772    1.6230    0.0000 C   0  0
   -4.6641    1.2141    0.0000 C   0  0
   -0.6244   -0.3039    0.0000 C   0  0
  2  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00006>
7.30102999566398

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.2206  -22.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369  -22.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340  -21.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2188  -20.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943  -22.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976  -21.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825  -21.1327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7643  -21.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771  -22.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902  -21.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779  -21.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8614  -21.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8580  -22.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724  -22.4780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6705  -20.4230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894  -19.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143  -19.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469  -20.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3629  -21.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634  -22.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752  -22.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7904  -22.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893  -21.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729  -20.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6834  -18.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1023  -18.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6976  -17.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129  -16.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382  -16.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464  -17.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294  -18.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
  8 10  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.92081875395237

><pIC50 value against TTDC00006>
8.24412514432751

$$$$

  Mrv0541 04051115152D          

 24 27  0  0  0  0            999 V2000
    0.8029    0.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0229   -0.5374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0217    0.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    1.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    0.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -0.4919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5327   -0.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4722    0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2821   -1.2129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -1.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967   -0.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7559   -1.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -1.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -1.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1022    1.1753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785    0.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9560    1.9872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  6  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
 10  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10  9  2  0  0  0  0
 13  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 22  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00006>
7.79588001734407

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDC00088>
5.39794000867204

><pIC50 value against TTDC00006>
6.72124639904717

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
    8.6951   -0.7659    0.0000 N   0  0
    8.6940   -1.5926    0.0000 C   0  0
    9.4082   -2.0052    0.0000 N   0  0
    9.4064   -0.3536    0.0000 C   0  0
   10.1212   -0.7623    0.0000 C   0  0
   10.1246   -1.5901    0.0000 C   0  0
   11.5515   -0.7564    0.0000 C   0  0
   10.8324   -0.3432    0.0000 C   0  0
   11.5549   -1.5842    0.0000 C   0  0
   10.8381   -2.0000    0.0000 C   0  0
   11.0119   -2.8103    0.0000 N   0  0
   11.8364   -2.8953    0.0000 N   0  0
   12.1718   -2.1375    0.0000 C   0  0
   12.8805   -1.7193    0.0000 C   0  0
   13.5982   -2.1246    0.0000 N   0  0
   12.8726   -0.8951    0.0000 O   0  0
    7.9798   -2.0042    0.0000 N   0  0
    7.2663   -1.5915    0.0000 C   0  0
    7.2674   -0.7673    0.0000 C   0  0
    6.5547   -0.3547    0.0000 C   0  0
    5.8395   -0.7663    0.0000 C   0  0
    5.8415   -1.5949    0.0000 C   0  0
    6.5548   -2.0038    0.0000 C   0  0
   10.5950   -3.5219    0.0000 C   0  0
    5.1288   -2.0089    0.0000 O   0  0
    4.4139   -1.5988    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 22 25  1  0
 10 11  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
8.30102999566398

><pIC50 value against TTDC00006>
6.80134291304558

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    2.9985  -17.6763    0.0000 C   0  0
    2.9953  -18.5040    0.0000 C   0  0
    3.7073  -18.9184    0.0000 N   0  0
    4.4276  -18.5067    0.0000 C   0  0
    4.4263  -17.6756    0.0000 N   0  0
    3.7091  -17.2652    0.0000 C   0  0
    5.1415  -18.9202    0.0000 N   0  0
    5.8565  -18.5086    0.0000 C   0  0
    6.5681  -18.9270    0.0000 C   0  0
    7.2825  -18.5162    0.0000 C   0  0
    7.2842  -17.6903    0.0000 C   0  0
    6.5652  -17.2770    0.0000 C   0  0
    5.8536  -17.6902    0.0000 C   0  0
    3.7071  -16.4402    0.0000 C   0  0
    4.3748  -15.9531    0.0000 S   0  0
    4.1180  -15.1687    0.0000 C   0  0
    3.2928  -15.1710    0.0000 N   0  0
    3.0399  -15.9563    0.0000 C   0  0
    2.3201  -16.3594    0.0000 C   0  0
    4.5457  -14.4628    0.0000 N   0  0
    7.9986  -17.2778    0.0000 N   0  0
    8.7097  -17.6928    0.0000 C   0  0
    9.4221  -17.2839    0.0000 C   0  0
    9.4264  -16.4585    0.0000 O   0  0
    8.7121  -16.0438    0.0000 C   0  0
    7.9934  -16.4545    0.0000 C   0  0
    5.3705  -14.4802    0.0000 C   0  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
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 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
M  END

><pIC50 value against TTDC00088>
6.80687540164554

><pIC50 value against TTDC00006>
7.72124639904717

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    9.1636  -22.8564    0.0000 N   0  0
    9.1624  -23.6832    0.0000 C   0  0
    9.8769  -24.0958    0.0000 N   0  0
    9.8751  -22.4438    0.0000 C   0  0
   10.5899  -22.8528    0.0000 C   0  0
   10.5933  -23.6806    0.0000 C   0  0
   12.0207  -22.8469    0.0000 C   0  0
   11.3014  -22.4335    0.0000 C   0  0
   12.0241  -23.6748    0.0000 C   0  0
   11.3071  -24.0907    0.0000 C   0  0
   11.4809  -24.9012    0.0000 N   0  0
   12.3055  -24.9862    0.0000 N   0  0
   12.6411  -24.2283    0.0000 C   0  0
   13.3499  -23.8099    0.0000 C   0  0
   14.0678  -24.2153    0.0000 N   0  0
   13.3420  -22.9855    0.0000 O   0  0
    8.4481  -24.0949    0.0000 N   0  0
    7.7344  -23.6820    0.0000 C   0  0
    7.7355  -22.8577    0.0000 C   0  0
    7.0227  -22.4450    0.0000 C   0  0
    6.3073  -22.8568    0.0000 C   0  0
    6.3093  -23.6854    0.0000 C   0  0
    7.0228  -24.0945    0.0000 C   0  0
   11.0638  -25.6130    0.0000 C   0  0
    5.5931  -22.4448    0.0000 C   0  0
    5.5927  -21.6203    0.0000 F   0  0
    4.8792  -22.8574    0.0000 F   0  0
    4.8761  -22.0319    0.0000 F   0  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 21 25  1  0
 10 11  1  0
 25 26  1  0
 11 12  1  0
 25 27  1  0
 12 13  2  0
 25 28  1  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00006>
6.56863623584101

$$$$

          11280715502D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   13.3050  -11.2682    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6792  -11.8146    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0071  -12.5761    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0162  -11.6914    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8328  -12.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5451  -12.9242    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1686  -12.3786    0.0000 N   0  0  3  0  0  0           0  0  0
   14.8418  -11.6160    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9947  -12.3591    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4231  -13.0641    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5857  -13.2853    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9893  -14.0049    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5679  -14.7141    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8142  -14.0152    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7432  -14.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5547  -16.1381    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9723  -15.4290    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7255  -16.1304    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3211  -15.4117    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5126  -15.5741    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4173  -16.3933    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1669  -16.7370    0.0000 O   0  0  0  0  0  0           0  0  0
   16.3907  -11.6353    0.0000 N   0  0  0  0  0  0           0  0  0
   17.2154  -11.6163    0.0000 C   0  0  3  0  0  0           0  0  0
   17.6114  -10.8925    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6443  -12.3211    0.0000 C   0  0  0  0  0  0           0  0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 12 14  2  0     0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
 15 19  1  0     0  0
  6  7  1  0     0  0
 18 16  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 18 19  2  0     0  0
  8  4  1  0     0  0
  4  5  1  0     0  0
  7  9  1  0     0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 18  1  0     0  0
  9 23  1  0     0  0
  3 11  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 24 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.92081875395237

><pIC50 value against TTDC00006>
6.4089353929735

$$$$

  CDK    9/16/09,9:56

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.4497  -14.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1662  -14.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1633  -13.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4479  -13.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7349  -14.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7316  -13.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466  -13.2348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4647  -13.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520  -14.5685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387  -13.9108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1510  -13.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3674  -13.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708  -14.3286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565  -14.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583  -12.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1394  -11.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3145  -11.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8762  -13.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5922  -13.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927  -14.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047  -14.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200  -14.2945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189  -13.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3024  -13.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5455  -11.0961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266  -10.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5324   -9.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1142   -8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883   -8.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8825   -9.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3030  -10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573   -9.6610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 27 32  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.63827216398241

><pIC50 value against TTDC00006>
8.55284196865778

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   12.9693    2.7233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7762    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3283    3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    3.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2887    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2887    5.0295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0733    5.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5582    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3832    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8682    5.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6528    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673    5.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0817    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0817    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3673    3.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6528    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8682    3.9495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0312    1.7672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8381    1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0931    0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    0.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7341    0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4791    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.2839966563652

><pIC50 value against TTDC00006>
8.22914798835786

$$$$

  CDK    9/16/09,9:56

 30 34  0  0  0  0  0  0  0  0999 V2000
   -1.0630   -6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3463   -6.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -5.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -5.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7778   -6.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -5.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -5.3939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -6.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5609   -6.7278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -6.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3623   -5.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459   -5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -6.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -6.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9548   -4.6841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -3.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -3.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1988   -3.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480   -3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1542   -1.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9767   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3792   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3637   -5.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0799   -5.6336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -6.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079   -6.4538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -5.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901   -5.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8 10  1  0  0  0  0 
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 18  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
 10 11  1  0  0  0  0 
 20 21  2  0  0  0  0 
  4  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 10  2  0  0  0  0 
 25 30  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00006>
8.45593195564972

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   -1.9718  -10.0755    0.0000 N   0  0
   -1.5652  -10.7961    0.0000 C   0  0
   -0.7397  -10.8032    0.0000 N   0  0
   -0.3199  -10.0905    0.0000 C   0  0
   -0.7316   -9.3691    0.0000 C   0  0
   -1.5557   -9.3656    0.0000 C   0  0
   -0.3158   -8.6566    0.0000 C   0  0
    0.5051  -10.0963    0.0000 C   0  0
    0.9338  -10.7983    0.0000 C   0  0
    1.7365  -10.6077    0.0000 N   0  0
    1.8033   -9.7854    0.0000 C   0  0
    1.0419   -9.4679    0.0000 C   0  0
    2.5078   -9.3560    0.0000 C   0  0
    2.4881   -8.5312    0.0000 O   0  0
    3.2318   -9.7514    0.0000 N   0  0
    3.9363   -9.3220    0.0000 C   0  0  1  0  0  0
    4.6604   -9.7174    0.0000 C   0  0
    3.9167   -8.4972    0.0000 C   0  0
    4.6211   -8.0679    0.0000 O   0  0
    4.6767  -10.5415    0.0000 C   0  0
    5.3999  -10.9368    0.0000 C   0  0
    6.1054  -10.5074    0.0000 C   0  0
    6.0830   -9.6784    0.0000 C   0  0
    5.3593   -9.2868    0.0000 C   0  0
   -1.9842  -11.5067    0.0000 N   0  0
   -2.8092  -11.4991    0.0000 C   0  0
   -3.2110  -10.7787    0.0000 C   0  0
   -4.0352  -10.7708    0.0000 C   0  0
   -4.4551  -11.4820    0.0000 C   0  0
   -4.0448  -12.2026    0.0000 C   0  0
   -3.2219  -12.2070    0.0000 C   0  0
   -2.8129  -12.9235    0.0000 F   0  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 13 15  1  0
 31 32  1  0
M  END

><pIC50 value against TTDC00088>
7.24412514432751

><pIC50 value against TTDC00006>
6.79588001734407

$$$$

  SciTegic01161211252D

 23 26  0  0  0  0            999 V2000
   -1.9620   -1.9771    0.0000 N   0  0
   -1.9632   -2.8037    0.0000 C   0  0
   -1.2491   -3.2162    0.0000 N   0  0
   -1.2509   -1.5649    0.0000 C   0  0
   -0.5362   -1.9736    0.0000 C   0  0
   -0.5328   -2.8012    0.0000 C   0  0
    0.8940   -1.9677    0.0000 C   0  0
    0.1749   -1.5545    0.0000 C   0  0
    0.8974   -2.7953    0.0000 C   0  0
    0.1807   -3.2110    0.0000 C   0  0
    0.3545   -4.0212    0.0000 N   0  0
    1.1788   -4.1062    0.0000 N   0  0
    1.5142   -3.3486    0.0000 C   0  0
    2.2228   -2.9304    0.0000 C   0  0
    2.9405   -3.3357    0.0000 N   0  0
    2.2149   -2.1063    0.0000 O   0  0
   -2.6773   -3.2152    0.0000 N   0  0
   -3.3907   -2.8026    0.0000 C   0  0
   -3.3897   -1.9785    0.0000 C   0  0
   -4.1022   -1.5660    0.0000 C   0  0
   -4.8172   -1.9775    0.0000 C   0  0
   -4.8152   -2.8060    0.0000 C   0  0
   -4.1021   -3.2148    0.0000 C   0  0
  2  3  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00006>
7.03621217265444

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.2154   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -3.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -5.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  1  0  0  0 
 10 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 13 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 10  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  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 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.33535802444387

><pIC50 value against TTDC00006>
8.60205999132796

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   13.5260  -25.0001    0.0000 C   0  0
   13.5229  -25.8276    0.0000 C   0  0
   14.2349  -26.2422    0.0000 N   0  0
   14.9551  -25.8304    0.0000 C   0  0
   14.9539  -24.9993    0.0000 N   0  0
   14.2366  -24.5889    0.0000 C   0  0
   15.6690  -26.2438    0.0000 N   0  0
   16.3840  -25.8323    0.0000 C   0  0
   17.0956  -26.2507    0.0000 C   0  0
   17.8101  -25.8398    0.0000 C   0  0
   17.8117  -25.0140    0.0000 C   0  0
   17.0927  -24.6007    0.0000 C   0  0
   16.3811  -25.0140    0.0000 C   0  0
   14.2346  -23.7639    0.0000 C   0  0
   14.9023  -23.2768    0.0000 S   0  0
   14.6457  -22.4925    0.0000 C   0  0
   13.8205  -22.4948    0.0000 N   0  0
   13.5675  -23.2800    0.0000 C   0  0
   12.8477  -23.6832    0.0000 C   0  0
   18.5261  -24.6016    0.0000 N   0  0
   19.2372  -25.0166    0.0000 C   0  0
   19.9496  -24.6076    0.0000 C   0  0
   19.9539  -23.7823    0.0000 N   0  0
   19.2395  -23.3675    0.0000 C   0  0
   18.5210  -23.7781    0.0000 C   0  0
   20.6698  -23.3725    0.0000 C   0  0
   21.3829  -23.7842    0.0000 O   0  0
   20.6731  -22.5441    0.0000 C   0  0
   15.1289  -21.8238    0.0000 C   0  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 11 20  1  0
 20 21  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  6  1  1  0
 23 26  1  0
 12 13  2  0
 13  8  1  0
 26 27  2  0
 26 28  1  0
  1  2  2  0
 16 29  1  0
M  END

><pIC50 value against TTDC00088>
6.36451625318509

><pIC50 value against TTDC00006>
8.08618614761628

$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
   -1.3318    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6174    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    2.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    2.6325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    4.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    4.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2405    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    3.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    1.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096   -1.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8003   -1.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6208   -1.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4648   -2.5331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497   -3.2006    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7702   -3.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1057   -2.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -3.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0991   -4.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7635   -5.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570   -5.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5419   -4.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063   -4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 15  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  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
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 32  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
6.61978875828839

><pIC50 value against TTDC00006>
5.80966830182971

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
    2.8132    3.5983    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1874    3.0518    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5153    2.2905    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5243    3.1751    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3409    2.3666    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0532    1.9423    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6766    2.4878    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3498    3.2504    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5028    2.5074    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9310    1.8024    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8991    3.2309    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0940    1.5812    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4974    0.8617    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0761    0.1525    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3224    0.8514    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2514    0.1653    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8301   -0.5431    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2337   -1.2636    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0630   -1.2713    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4804   -0.5623    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8134   -1.9734    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
  3 12  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  4  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
  2  3  1  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.96657624451305

><pIC50 value against TTDC00006>
5.66958622665081

$$$$

  SciTegic01161211243D

 35 39  0  0  0  0            999 V2000
   16.5087   -5.6856    0.0000 C   0  0
   16.9029   -4.9621    0.0000 O   0  0
   16.9382   -6.3887    0.0000 N   0  0
   10.8175   -6.9407    0.0000 C   0  0
   10.8163   -7.7669    0.0000 C   0  0
   11.5302   -8.1793    0.0000 C   0  0
   12.2457   -7.7665    0.0000 C   0  0
   12.2428   -6.9371    0.0000 C   0  0
   11.5284   -6.5285    0.0000 C   0  0
   11.5259   -5.7046    0.0000 N   0  0
   12.2382   -5.2905    0.0000 C   0  0
   12.9508   -5.7027    0.0000 N   0  0
   12.9408   -4.0549    0.0000 C   0  0
   12.2320   -4.4706    0.0000 N   0  0
   13.6606   -4.4645    0.0000 C   0  0
   13.6608   -5.2933    0.0000 C   0  0
   15.0927   -4.4642    0.0000 C   0  0
   14.3742   -4.0477    0.0000 C   0  0
   15.0929   -5.2930    0.0000 C   0  0
   14.3746   -5.7004    0.0000 C   0  0
   14.5400   -6.5094    0.0000 N   0  0
   15.3606   -6.6021    0.0000 N   0  0
   15.7015   -5.8506    0.0000 C   0  0
   13.9841   -7.1174    0.0000 C   0  0
   15.5001   -3.7450    0.0000 C   0  0
   15.8039   -4.8727    0.0000 C   0  0
   16.5440   -7.1122    0.0000 C   0  0
   11.5300   -9.0032    0.0000 O   0  0
   10.8164   -9.4149    0.0000 C   0  0
   10.1064   -9.0005    0.0000 C   0  0
    9.3949   -9.4088    0.0000 C   0  0
    9.3905  -10.2331    0.0000 N   0  0
   10.1037  -10.6473    0.0000 C   0  0
   10.8214  -10.2374    0.0000 C   0  0
    8.6752  -10.6421    0.0000 C   0  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
 17 25  1  0
  6  7  2  0
 17 26  1  0
 15 13  1  0
  3 27  1  0
  6 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14 11  1  0
 15 16  2  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  9  4  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00088>
7.53760200210104

><pIC50 value against TTDC00006>
5.87192398733128

$$$$

  SciTegic01161211243D

 35 39  0  0  0  0            999 V2000
   16.6259  -13.6063    0.0000 C   0  0
   17.0199  -12.8831    0.0000 O   0  0
   17.0552  -14.3091    0.0000 N   0  0
   10.9373  -14.8609    0.0000 C   0  0
   10.9361  -15.6867    0.0000 C   0  0
   11.6497  -16.0988    0.0000 C   0  0
   12.3648  -15.6863    0.0000 C   0  0
   12.3619  -14.8572    0.0000 C   0  0
   11.6479  -14.4488    0.0000 C   0  0
   11.6454  -13.6253    0.0000 N   0  0
   12.3573  -13.2114    0.0000 C   0  0
   13.0697  -13.6234    0.0000 N   0  0
   13.0597  -11.9763    0.0000 C   0  0
   12.3512  -12.3919    0.0000 N   0  0
   13.7791  -12.3858    0.0000 C   0  0
   13.7793  -13.2142    0.0000 C   0  0
   15.2105  -12.3855    0.0000 C   0  0
   14.4924  -11.9691    0.0000 C   0  0
   15.2107  -13.2139    0.0000 C   0  0
   14.4928  -13.6211    0.0000 C   0  0
   14.6581  -14.4297    0.0000 N   0  0
   15.4784  -14.5224    0.0000 N   0  0
   15.8190  -13.7712    0.0000 C   0  0
   14.1024  -15.0374    0.0000 C   0  0
   15.6178  -11.6666    0.0000 C   0  0
   15.9215  -12.7938    0.0000 C   0  0
   16.6612  -15.0323    0.0000 C   0  0
   13.0787  -16.0968    0.0000 C   0  0
   13.0800  -16.9204    0.0000 N   0  0
   12.3644  -17.3284    0.0000 C   0  0
   12.3637  -18.1484    0.0000 C   0  0
   13.0758  -18.5628    0.0000 N   0  0
   13.7901  -18.1512    0.0000 C   0  0
   13.7925  -17.3250    0.0000 C   0  0
   13.0740  -19.3863    0.0000 C   0  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
 17 25  1  0
  6  7  2  0
 17 26  1  0
 15 13  1  0
  3 27  1  0
  7 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14 11  1  0
 15 16  2  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  9  4  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00088>
7.22914798835786

><pIC50 value against TTDC00006>
5.9266482976131

$$$$

  SciTegic12201110432D

 31 35  0  0  0  0            999 V2000
    0.0665    4.5057    0.0000 F   0  0
   -0.1884    3.7211    0.0000 C   0  0
    0.3636    3.1080    0.0000 C   0  0
    0.1087    2.3234    0.0000 C   0  0
   -0.6983    2.1518    0.0000 C   0  0
   -1.2503    2.7649    0.0000 C   0  0
   -0.9954    3.5496    0.0000 C   0  0
   -0.9532    1.3672    0.0000 C   0  0
   -1.7602    1.1957    0.0000 O   0  0
   -0.4012    0.7541    0.0000 N   0  0
   -0.6561   -0.0305    0.0000 C   0  0
   -1.4407   -0.2854    0.0000 C   0  0
   -1.4407   -1.1104    0.0000 N   0  0
   -0.6561   -1.3654    0.0000 N   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    4.0668   -1.5229    0.0000 C   0  0
    4.0668   -2.3479    0.0000 N   0  0
    4.7812   -2.7604    0.0000 C   0  0
    4.7812   -3.5854    0.0000 C   0  0
    4.0668   -3.9979    0.0000 O   0  0
    3.3523   -3.5854    0.0000 C   0  0
    3.3523   -2.7604    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 N   0  0
  2  1  1  0
  2  3  2  0
  2  7  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  8  1  0
  6  7  2  0
  8 10  1  0
  8  9  2  0
 11 10  1  0
 11 15  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 15 14  2  0
 15 16  1  0
 16 17  2  0
 16 31  1  0
 18 17  1  0
 18 19  2  0
 18 30  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 29  1  0
 22 23  1  0
 28 23  1  0
 24 23  1  0
 24 25  1  0
 25 26  1  0
 27 26  1  0
 27 28  1  0
 29 30  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00088>
6.27572413039921

><pIC50 value against TTDC00006>
8

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   -2.2245   -0.8867    0.0000 N   0  0
   -2.2257   -1.7133    0.0000 C   0  0
   -1.5115   -2.1259    0.0000 N   0  0
   -1.5133   -0.4743    0.0000 C   0  0
   -0.7985   -0.8830    0.0000 C   0  0
   -0.7951   -1.7108    0.0000 C   0  0
    0.6319   -0.8773    0.0000 C   0  0
   -0.0873   -0.4640    0.0000 C   0  0
    0.6353   -1.7050    0.0000 C   0  0
   -0.0815   -2.1208    0.0000 C   0  0
    0.0923   -2.9310    0.0000 N   0  0
    0.9167   -3.0160    0.0000 N   0  0
    1.2521   -2.2583    0.0000 C   0  0
    1.9608   -1.8401    0.0000 C   0  0
    2.6786   -2.2454    0.0000 N   0  0
    1.9529   -1.0158    0.0000 O   0  0
   -2.9399   -2.1250    0.0000 N   0  0
   -3.6534   -1.7122    0.0000 C   0  0
   -3.6524   -0.8880    0.0000 C   0  0
   -4.3651   -0.4754    0.0000 C   0  0
   -5.0802   -0.8870    0.0000 C   0  0
   -5.0782   -1.7156    0.0000 C   0  0
   -4.3650   -2.1245    0.0000 C   0  0
   -0.3247   -3.6427    0.0000 C   0  0
   -4.3630   -2.9488    0.0000 O   0  0
   -5.0760   -3.3626    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 23 25  1  0
 10 11  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
7.38721614328026

><pIC50 value against TTDC00006>
6.21681130892474

$$$$

  SciTegic01161211243D

 31 35  0  0  0  0            999 V2000
    0.5509   -8.9704    0.0000 C   0  0
    0.9451   -8.2468    0.0000 O   0  0
    0.9805   -9.6736    0.0000 N   0  0
   -5.1414  -10.2258    0.0000 C   0  0
   -5.1425  -11.0521    0.0000 C   0  0
   -4.4285  -11.4646    0.0000 C   0  0
   -3.7129  -11.0517    0.0000 C   0  0
   -3.7157  -10.2221    0.0000 C   0  0
   -4.4303   -9.8135    0.0000 C   0  0
   -4.4328   -8.9894    0.0000 N   0  0
   -3.7203   -8.5753    0.0000 C   0  0
   -3.0077   -8.9875    0.0000 N   0  0
   -3.0176   -7.3394    0.0000 C   0  0
   -3.7266   -7.7552    0.0000 N   0  0
   -2.2977   -7.7491    0.0000 C   0  0
   -2.2976   -8.5781    0.0000 C   0  0
   -0.8653   -7.7488    0.0000 C   0  0
   -1.5839   -7.3322    0.0000 C   0  0
   -0.8652   -8.5778    0.0000 C   0  0
   -1.5836   -8.9852    0.0000 C   0  0
   -1.4181   -9.7944    0.0000 N   0  0
   -0.5973   -9.8871    0.0000 N   0  0
   -0.2564   -9.1354    0.0000 C   0  0
   -1.9742  -10.4025    0.0000 C   0  0
    0.5863  -10.3973    0.0000 C   0  0
    1.0159  -11.1005    0.0000 C   0  0
    0.6187  -11.8230    0.0000 C   0  0
    1.0476  -12.5258    0.0000 C   0  0
    1.8724  -12.5057    0.0000 C   0  0
    2.2662  -11.7770    0.0000 C   0  0
    1.8351  -11.0773    0.0000 C   0  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
  3 25  1  0
  6  7  2  0
 25 26  1  0
 15 13  1  0
 26 27  2  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
 14 11  1  0
 29 30  1  0
 15 16  2  0
 30 31  2  0
 31 26  1  0
M  END

><pIC50 value against TTDC00088>
5.97757162881451

><pIC50 value against TTDC00006>
6.42712839779952

$$$$

          11280715502D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -3.5826    3.4779    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2078    2.9321    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8801    2.1715    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8723    3.0552    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0555    2.2475    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3440    1.8237    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7212    2.3687    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0476    3.1305    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8959    2.3882    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4681    1.6840    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4999    3.1110    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3011    1.4631    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8980    0.7443    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3189    0.0359    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0739    0.7340    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1427    0.0485    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5635   -0.6591    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1604   -1.3788    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3320   -1.3865    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9150   -0.6782    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
  3 12  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  4  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.93930215964639

><pIC50 value against TTDC00006>
5.50723961097316

$$$$

  SciTegic01161211242D

 31 34  0  0  0  0            999 V2000
   10.1449  -15.6255    0.0000 N   0  0
   10.5515  -16.3461    0.0000 C   0  0
   11.3770  -16.3532    0.0000 N   0  0
   11.7967  -15.6405    0.0000 C   0  0
   11.3851  -14.9191    0.0000 C   0  0
   10.5610  -14.9156    0.0000 C   0  0
   11.8009  -14.2066    0.0000 C   0  0
   12.6218  -15.6463    0.0000 C   0  0
   13.0505  -16.3483    0.0000 C   0  0
   13.8532  -16.1577    0.0000 N   0  0
   13.9200  -15.3354    0.0000 C   0  0
   13.1585  -15.0179    0.0000 C   0  0
   14.6244  -14.9060    0.0000 C   0  0
   14.6048  -14.0812    0.0000 O   0  0
   15.3485  -15.3014    0.0000 N   0  0
   16.0530  -14.8720    0.0000 C   0  0  2  0  0  0
   16.7770  -15.2674    0.0000 C   0  0
   16.0334  -14.0472    0.0000 C   0  0
   16.7378  -13.6179    0.0000 O   0  0
   16.7934  -16.0915    0.0000 C   0  0
   17.5166  -16.4868    0.0000 C   0  0
   18.2221  -16.0574    0.0000 C   0  0
   18.1997  -15.2284    0.0000 C   0  0
   17.4760  -14.8368    0.0000 C   0  0
   10.1324  -17.0567    0.0000 N   0  0
    9.3075  -17.0491    0.0000 C   0  0
    8.9056  -16.3287    0.0000 C   0  0
    8.0814  -16.3208    0.0000 C   0  0
    7.6615  -17.0320    0.0000 C   0  0
    8.0719  -17.7526    0.0000 C   0  0
    8.8947  -17.7570    0.0000 C   0  0
 13 15  1  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  1
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
M  END

><pIC50 value against TTDC00088>
5.95860731484178

><pIC50 value against TTDC00006>
6.56863623584101

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
   11.8898  -17.7814    0.0000 C   0  0
   11.8866  -18.6089    0.0000 C   0  0
   12.5986  -19.0235    0.0000 N   0  0
   13.3189  -18.6117    0.0000 C   0  0
   13.3176  -17.7807    0.0000 N   0  0
   12.6004  -17.3703    0.0000 C   0  0
   14.0327  -19.0252    0.0000 N   0  0
   14.7477  -18.6137    0.0000 C   0  0
   15.4593  -19.0320    0.0000 C   0  0
   16.1738  -18.6211    0.0000 C   0  0
   16.1754  -17.7953    0.0000 C   0  0
   15.4564  -17.3820    0.0000 C   0  0
   14.7449  -17.7953    0.0000 C   0  0
   12.5984  -16.5453    0.0000 C   0  0
   13.2661  -16.0581    0.0000 S   0  0
   13.0094  -15.2738    0.0000 C   0  0
   12.1842  -15.2761    0.0000 N   0  0
   11.9312  -16.0613    0.0000 C   0  0
   11.2114  -16.4645    0.0000 C   0  0
   13.4370  -14.5680    0.0000 N   0  0
   16.8898  -17.3829    0.0000 N   0  0
   17.6009  -17.7979    0.0000 C   0  0
   18.3133  -17.3890    0.0000 C   0  0
   18.3176  -16.5637    0.0000 O   0  0
   17.6032  -16.1489    0.0000 C   0  0
   16.8847  -16.5595    0.0000 C   0  0
   14.2618  -14.5853    0.0000 C   0  0
   14.6892  -13.8796    0.0000 C   0  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
 13  8  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00088>
6.82102305270683

><pIC50 value against TTDC00006>
7.85387196432176

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
    2.0846   -3.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2308   -2.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071   -2.0265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371   -2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
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 22 23  1  0  0  0  0
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 29 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.34678748622466

><pIC50 value against TTDC00006>
5.97839728397176

$$$$

  SciTegic01161211262D

 27 30  0  0  0  0            999 V2000
   -3.6156    1.8085    0.0000 C   0  0
   -4.3210    2.2230    0.0000 C   0  0
   -3.6179    0.9835    0.0000 O   0  0
   -2.8990    2.2173    0.0000 C   0  0
   -0.0431    3.0459    0.0000 N   0  0
   -0.0443    2.2185    0.0000 C   0  0
    0.6706    1.8056    0.0000 N   0  0
    0.6688    3.4586    0.0000 C   0  0
    1.3841    3.0495    0.0000 C   0  0
    1.3875    2.2210    0.0000 C   0  0
    2.8158    3.0554    0.0000 C   0  0
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    2.1017    1.8108    0.0000 C   0  0
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    3.1008    0.9147    0.0000 N   0  0
    3.4366    1.6731    0.0000 C   0  0
    4.1458    2.0917    0.0000 C   0  0
    4.8642    1.6860    0.0000 N   0  0
    4.1379    2.9166    0.0000 O   0  0
   -0.7590    1.8066    0.0000 N   0  0
   -1.4732    2.2196    0.0000 C   0  0
   -1.4721    3.0445    0.0000 C   0  0
   -2.1854    3.4575    0.0000 C   0  0
   -2.9012    3.0455    0.0000 C   0  0
   -2.1853    1.8070    0.0000 C   0  0
    1.8583    0.2875    0.0000 C   0  0
  6  7  1  0
  7 10  2  0
  1  4  1  0
  9  8  2  0
  8  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 10  1  0
 17 18  1  0
 18 19  1  0
  1  3  2  0
 18 20  2  0
  5  6  2  0
  6 21  1  0
  1  2  1  0
 21 22  1  0
  9 12  1  0
 22 23  2  0
 10 14  1  0
 23 24  1  0
 13 11  1  0
 24 25  2  0
 25  4  1  0
 11 12  1  0
  4 26  2  0
 26 22  1  0
 13 14  2  0
 15 27  1  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00006>
6.75448733218585

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
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 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
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 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
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 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
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 23 24  2  0  0  0  0 
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 22 25  1  0  0  0  0 
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 25 26  1  0  0  0  0 
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 26 27  1  0  0  0  0 
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 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.08618614761628

><pIC50 value against TTDC00006>
6.55284196865778

$$$$

  SciTegic01161211243D

 33 37  0  0  0  0            999 V2000
    0.2510    1.0798    0.0000 C   0  0
    0.6450    1.8029    0.0000 O   0  0
    0.6803    0.3771    0.0000 N   0  0
   -5.4371   -0.1747    0.0000 C   0  0
   -5.4382   -1.0004    0.0000 C   0  0
   -4.7247   -1.4125    0.0000 C   0  0
   -4.0097   -1.0000    0.0000 C   0  0
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   -4.7265    0.2374    0.0000 C   0  0
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   -4.0115   -2.6405    0.0000 C   0  0
   -4.7337   -4.7004    0.0000 C   0  0
   -0.7569    3.0193    0.0000 C   0  0
   -0.4533    1.8922    0.0000 C   0  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
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 17 18  1  0
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  1  3  1  0
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 10 11  1  0
  1  2  2  0
 20 21  1  0
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 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 25 26  1  0
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 15 13  1  0
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 29 30  1  0
  6 25  1  0
 15 16  2  0
 28 31  1  0
  7  8  1  0
 17 32  1  0
  4  5  2  0
 17 33  1  0
M  END

><pIC50 value against TTDC00088>
7.76955107862173

><pIC50 value against TTDC00006>
6.23507701535011

$$$$

  SciTegic01161211213D

 27 30  0  0  0  0            999 V2000
    0.2552   -4.1022    0.0000 C   0  0
    0.6492   -3.3791    0.0000 O   0  0
    0.6845   -4.8049    0.0000 N   0  0
   -5.4329   -5.3566    0.0000 C   0  0
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   -4.7223   -4.9446    0.0000 C   0  0
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   -4.0130   -3.7073    0.0000 C   0  0
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   -4.0192   -2.8879    0.0000 N   0  0
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   -2.5911   -3.7100    0.0000 C   0  0
   -1.1600   -2.8815    0.0000 C   0  0
   -1.8781   -2.4652    0.0000 C   0  0
   -1.1598   -3.7097    0.0000 C   0  0
   -1.8777   -4.1170    0.0000 C   0  0
   -1.7124   -4.9256    0.0000 N   0  0
   -0.8922   -5.0181    0.0000 N   0  0
   -0.5516   -4.2671    0.0000 C   0  0
   -2.2680   -5.5332    0.0000 C   0  0
    1.5077   -4.7844    0.0000 C   0  0
    1.9370   -5.4872    0.0000 C   0  0
    2.7602   -5.4668    0.0000 O   0  0
 13 14  2  0
 14 11  1  0
 15 16  2  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
  3 25  1  0
  6  7  2  0
 25 26  1  0
 15 13  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00088>
7.13076828026902

><pIC50 value against TTDC00006>
6.43889861635094

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   -3.1747   -3.6349    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7999   -4.1808    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4723   -4.9413    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4644   -4.0576    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.9360   -5.2891    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3133   -4.7442    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.6397   -3.9824    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4881   -4.7246    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0601   -5.4289    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0921   -4.0019    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8932   -5.6498    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4901   -6.3685    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9110   -7.0770    0.0000 C   0  0  0  0  0  0           0  0  0
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  9 11  1  0     0  0
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 21 22  3  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.79860287567955

><pIC50 value against TTDC00006>
5.07058107428571

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
9.44369749923271

><pIC50 value against TTDC00006>
9.22184874961636

$$$$

  SciTegic01161211242D

 25 28  0  0  0  0            999 V2000
    6.5955  -13.0398    0.0000 N   0  0
    6.5944  -13.8663    0.0000 C   0  0
    7.3084  -14.2788    0.0000 N   0  0
    7.3066  -12.6276    0.0000 C   0  0
    8.0212  -13.0363    0.0000 C   0  0
    8.0246  -13.8638    0.0000 C   0  0
    9.4513  -13.0304    0.0000 C   0  0
    8.7323  -12.6172    0.0000 C   0  0
    9.4547  -13.8580    0.0000 C   0  0
    8.7379  -14.2736    0.0000 C   0  0
    8.9119  -15.0837    0.0000 N   0  0
    9.7361  -15.1687    0.0000 N   0  0
   10.0714  -14.4111    0.0000 C   0  0
   10.7799  -13.9930    0.0000 C   0  0
   11.4974  -14.3983    0.0000 N   0  0
   10.7720  -13.1690    0.0000 O   0  0
    5.8804  -14.2778    0.0000 N   0  0
    5.1670  -13.8652    0.0000 C   0  0
    5.1681  -13.0412    0.0000 C   0  0
    4.4555  -12.6287    0.0000 C   0  0
    3.7405  -13.0402    0.0000 C   0  0
    3.7425  -13.8686    0.0000 C   0  0
    4.4556  -14.2774    0.0000 C   0  0
    8.4949  -15.7952    0.0000 C   0  0
   11.5053  -15.2223    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 15 25  1  0
M  END

><pIC50 value against TTDC00088>
7.72124639904717

><pIC50 value against TTDC00006>
6.50584540598156

$$$$

  SciTegic01161211243D

 31 35  0  0  0  0            999 V2000
    0.8873  -16.9391    0.0000 C   0  0
    1.2812  -16.2161    0.0000 O   0  0
    1.3165  -17.6418    0.0000 N   0  0
   -4.8004  -18.1934    0.0000 C   0  0
   -4.8015  -19.0192    0.0000 C   0  0
   -4.0881  -19.4312    0.0000 C   0  0
   -3.3731  -19.0187    0.0000 C   0  0
   -3.3759  -18.1898    0.0000 C   0  0
   -4.0899  -17.7815    0.0000 C   0  0
   -4.0924  -16.9581    0.0000 N   0  0
   -3.3805  -16.5442    0.0000 C   0  0
   -2.6684  -16.9562    0.0000 N   0  0
   -2.6783  -15.3094    0.0000 C   0  0
   -3.3867  -15.7249    0.0000 N   0  0
   -1.9590  -15.7188    0.0000 C   0  0
   -1.9589  -16.5470    0.0000 C   0  0
   -0.5278  -15.7185    0.0000 C   0  0
   -1.2458  -15.3022    0.0000 C   0  0
   -0.5277  -16.5467    0.0000 C   0  0
   -1.2455  -16.9539    0.0000 C   0  0
   -1.0801  -17.7624    0.0000 N   0  0
   -0.2600  -17.8549    0.0000 N   0  0
    0.0806  -17.1040    0.0000 C   0  0
   -1.6358  -18.3700    0.0000 C   0  0
   -2.6571  -19.4284    0.0000 N   0  0
   -2.6578  -20.2528    0.0000 C   0  0
   -1.9482  -20.6633    0.0000 C   0  0
   -1.2333  -20.2539    0.0000 N   0  0
   -1.2326  -19.4296    0.0000 C   0  0
   -1.9468  -19.0146    0.0000 C   0  0
   -0.5212  -20.6672    0.0000 C   0  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 25 26  1  0
 12 16  1  0
  6  7  2  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
  7 25  1  0
 15 16  2  0
 28 31  1  0
M  END

><pIC50 value against TTDC00088>
9

><pIC50 value against TTDC00006>
7.52287874528034

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    8.0405    3.3668    0.0000 C   0  0
    7.3352    2.9523    0.0000 C   0  0
    8.0383    4.1921    0.0000 O   0  0
    8.7571    2.9580    0.0000 C   0  0
   11.6152    2.9584    0.0000 N   0  0
   11.6141    2.1310    0.0000 C   0  0
   12.3289    1.7181    0.0000 N   0  0
   12.3271    3.3711    0.0000 C   0  0
   13.0425    2.9620    0.0000 C   0  0
   13.0459    2.1335    0.0000 C   0  0
   14.4741    2.9679    0.0000 C   0  0
   13.7543    3.3815    0.0000 C   0  0
   14.4775    2.1394    0.0000 C   0  0
   13.7600    1.7233    0.0000 C   0  0
   13.9340    0.9123    0.0000 N   0  0
   14.7592    0.8272    0.0000 N   0  0
   15.0949    1.5856    0.0000 C   0  0
   15.8042    2.0042    0.0000 C   0  0
   16.5226    1.5985    0.0000 N   0  0
   15.7963    2.8291    0.0000 O   0  0
   10.8993    1.7191    0.0000 N   0  0
   10.1851    2.1321    0.0000 C   0  0
   10.1862    2.9570    0.0000 C   0  0
    9.4729    3.3700    0.0000 C   0  0
    8.7591    2.1287    0.0000 C   0  0
    9.4730    1.7195    0.0000 C   0  0
   13.5167    0.2000    0.0000 C   0  0
  6  7  1  0
  7 10  2  0
  1  4  1  0
  9  8  2  0
  8  5  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 13  1  0
  9 10  1  0
 17 18  1  0
 18 19  1  0
  1  3  2  0
 18 20  2  0
  5  6  2  0
  6 21  1  0
  1  2  1  0
 21 22  1  0
  9 12  1  0
 22 23  2  0
 10 14  1  0
 23 24  1  0
 24  4  2  0
 13 11  1  0
  4 25  1  0
 11 12  1  0
 25 26  2  0
 26 22  1  0
 13 14  2  0
 15 27  1  0
M  END

><pIC50 value against TTDC00088>
8.69897000433602

><pIC50 value against TTDC00006>
6.93554201077308

$$$$

  SciTegic01161211243D

 34 38  0  0  0  0            999 V2000
   12.0840  -20.8059    0.0000 C   0  0
   12.4780  -20.0827    0.0000 O   0  0
   12.5134  -21.5086    0.0000 N   0  0
    6.3954  -22.0605    0.0000 C   0  0
    6.3942  -22.8863    0.0000 C   0  0
    7.1079  -23.2984    0.0000 C   0  0
    7.8230  -22.8859    0.0000 C   0  0
    7.8201  -22.0568    0.0000 C   0  0
    7.1061  -21.6484    0.0000 C   0  0
    7.1036  -20.8249    0.0000 N   0  0
    7.8155  -20.4110    0.0000 C   0  0
    8.5278  -20.8230    0.0000 N   0  0
    8.5178  -19.1759    0.0000 C   0  0
    7.8093  -19.5915    0.0000 N   0  0
    9.2372  -19.5854    0.0000 C   0  0
    9.2374  -20.4138    0.0000 C   0  0
   10.6687  -19.5851    0.0000 C   0  0
    9.9506  -19.1687    0.0000 C   0  0
   10.6689  -20.4135    0.0000 C   0  0
    9.9510  -20.8207    0.0000 C   0  0
   10.1163  -21.6293    0.0000 N   0  0
   10.9365  -21.7220    0.0000 N   0  0
   11.2772  -20.9708    0.0000 C   0  0
    9.5606  -22.2370    0.0000 C   0  0
   11.0759  -18.8662    0.0000 C   0  0
   11.3796  -19.9934    0.0000 C   0  0
   12.1194  -22.2318    0.0000 C   0  0
    8.5368  -23.2964    0.0000 C   0  0
    8.5381  -24.1200    0.0000 N   0  0
    7.8226  -24.5280    0.0000 C   0  0
    7.8219  -25.3480    0.0000 C   0  0
    8.5339  -25.7624    0.0000 O   0  0
    9.2482  -25.3508    0.0000 C   0  0
    9.2506  -24.5246    0.0000 C   0  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
 17 25  1  0
  6  7  2  0
 17 26  1  0
 15 13  1  0
  3 27  1  0
  7 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14 11  1  0
 15 16  2  0
  7  8  1  0
  4  5  2  0
  8  9  2  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 TTDC00088>
6.79588001734407

><pIC50 value against TTDC00006>
6.19517932127884

$$$$

          11280715502D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -3.4241  -20.3140    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0500  -20.8605    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7220  -21.6219    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7130  -20.7372    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8964  -21.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1841  -21.9701    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5606  -21.4245    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8874  -20.6619    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7344  -21.4049    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3061  -22.1100    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3380  -20.6814    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1434  -22.3312    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7399  -23.0507    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1613  -23.7600    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9149  -23.0610    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.7569  -24.4748    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1723  -25.1799    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7686  -25.8943    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9464  -25.9020    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5297  -25.1893    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9358  -24.4778    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
  3 12  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 16 14  1  0     0  0
  7  8  1  0     0  0
 16 17  2  0     0  0
  8  4  1  0     0  0
 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
  7  9  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
M  END

><pIC50 value against TTDC00088>
6.35654732351381

><pIC50 value against TTDC00006>
5.63638802010786

$$$$

  SciTegic01161211252D

 29 33  0  0  0  0            999 V2000
   16.6821    2.8514    0.0000 N   0  0
   16.6809    2.0248    0.0000 C   0  0
   17.3950    1.6124    0.0000 N   0  0
   17.3932    3.2638    0.0000 C   0  0
   18.1079    2.8550    0.0000 C   0  0
   18.1113    2.0274    0.0000 C   0  0
   19.5381    2.8609    0.0000 C   0  0
   18.8190    3.2741    0.0000 C   0  0
   19.5415    2.0332    0.0000 C   0  0
   18.8248    1.6175    0.0000 C   0  0
   18.9986    0.8073    0.0000 N   0  0
   19.8229    0.7223    0.0000 N   0  0
   20.1583    1.4799    0.0000 C   0  0
   20.8669    1.8981    0.0000 C   0  0
   21.5846    1.4929    0.0000 N   0  0
   20.8590    2.7223    0.0000 O   0  0
   15.9668    1.6133    0.0000 N   0  0
   15.2534    2.0260    0.0000 C   0  0
   15.2544    2.8500    0.0000 C   0  0
   14.5418    3.2626    0.0000 C   0  0
   13.8268    2.8510    0.0000 C   0  0
   13.8288    2.0226    0.0000 C   0  0
   14.5419    1.6137    0.0000 C   0  0
   18.5816    0.0957    0.0000 C   0  0
   17.7559    0.1038    0.0000 C   0  0
   17.3390   -0.6069    0.0000 C   0  0
   17.7468   -1.3248    0.0000 C   0  0
   18.5758   -1.3275    0.0000 C   0  0
   18.9889   -0.6161    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 24 25  2  0
 10 11  1  0
 25 26  1  0
 11 12  1  0
 26 27  2  0
 12 13  2  0
 27 28  1  0
 13  9  1  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDC00088>
7.82390874094432

><pIC50 value against TTDC00006>
5.62708799702989

$$$$

  SciTegic01161211243D

 35 39  0  0  0  0            999 V2000
    0.2721  -14.6776    0.0000 C   0  0
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   -3.2958  -13.0469    0.0000 C   0  0
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   -3.9913  -18.4013    0.0000 C   0  0
   -3.9920  -19.2216    0.0000 C   0  0
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   -2.5650  -19.2245    0.0000 C   0  0
   -2.5626  -18.3980    0.0000 C   0  0
   -3.2816  -20.4602    0.0000 C   0  0
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 16 20  1  0
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 17 18  1  0
 19 20  2  0
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  9 10  1  0
  5  6  1  0
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  1  2  2  0
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 23 19  1  0
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 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  9  4  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00088>
7.32790214206428

><pIC50 value against TTDC00006>
5.80024482274653

$$$$

          11280715502D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    4.4134    3.0110    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7875    2.4645    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1155    1.7031    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1245    2.5878    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.6534    1.3549    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.1031    1.9201    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5314    1.2150    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.2875   -4.1939    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1219   -3.3857    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
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 16 14  1  0     0  0
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 16 17  2  0     0  0
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 17 18  1  0     0  0
  4  5  1  0     0  0
 18 19  2  0     0  0
  7  9  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  2  0     0  0
 21 16  1  0     0  0
  9 10  2  0     0  0
 11 22  1  0     0  0
 22 23  1  0     0  0
  9 11  1  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  1  0     0  0
  3 12  1  0     0  0
 19 26  1  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
7.48148606012211

><pIC50 value against TTDC00006>
5.3767507096021

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
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 18 20  2  0
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 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDC00088>
8.67162039656126

><pIC50 value against TTDC00006>
9

$$$$

  SciTegic01161211253D

 18 20  0  0  0  0            999 V2000
   14.5784   -8.6163    0.0000 C   0  0
   14.5772   -9.4432    0.0000 C   0  0
   15.2916   -9.8558    0.0000 C   0  0
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   16.0057   -9.4390    0.0000 C   0  0
   16.7206   -9.8498    0.0000 N   0  0
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   17.4304   -8.6057    0.0000 C   0  0
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   18.7061   -9.0071    0.0000 N   0  0
   18.2141   -8.3430    0.0000 C   0  0
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   16.7106   -7.3741    0.0000 O   0  0
   17.4224   -6.9580    0.0000 C   0  0
   13.8642   -8.2042    0.0000 O   0  0
   13.1502   -8.6166    0.0000 C   0  0
  8  5  1  0
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 17 18  1  0
M  END

><pIC50 value against TTDC00088>
7.69897000433602

><pIC50 value against TTDC00006>
5.45593195564972

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
    9.9240  -19.9297    0.0000 N   0  0
   10.3307  -20.6502    0.0000 C   0  0
   11.1561  -20.6573    0.0000 N   0  0
   11.5759  -19.9446    0.0000 C   0  0
   11.1642  -19.2233    0.0000 C   0  0
   10.3401  -19.2198    0.0000 C   0  0
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   18.6818  -19.1007    0.0000 Cl  0  0
  3  4  2  0
 15 16  1  0
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 16 17  1  0
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 16 18  1  6
 18 19  1  0
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 17 20  2  0
  2  3  1  0
 20 21  1  0
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 21 22  2  0
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 22 23  1  0
 10 11  1  0
 23 24  2  0
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 11 12  2  0
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 12  8  1  0
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 26 27  2  0
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 13 14  2  0
 29 30  1  0
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 30 31  2  0
 31 26  1  0
 13 15  1  0
 23 32  1  0
M  END

><pIC50 value against TTDC00088>
6.53760200210104

><pIC50 value against TTDC00006>
7.72124639904717

$$$$

  SciTegic12011113442D

 32 36  0  0  0  0            999 V2000
   -6.0313  -10.5187    0.0000 C   0  0
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   -4.5988  -11.3439    0.0000 C   0  0
   -4.6017  -10.5152    0.0000 C   0  0
   -5.3156  -10.1069    0.0000 C   0  0
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    1.8491  -11.7225    0.0000 C   0  0
 16 14  1  0
 14 15  1  0
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 12 15  1  0
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 28 31  1  0
 31 29  2  0
 30 32  2  0
M  END

><pIC50 value against TTDC00088>
6.15676722190199

><pIC50 value against TTDC00006>
6.16941133131486

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
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   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
5.46980030179692

><pIC50 value against TTDC00006>
5.60554831917378

$$$$

  SciTegic01161211242D

 36 40  0  0  0  0            999 V2000
   -4.4760  -20.7797    0.0000 N   0  0
   -4.0693  -21.5002    0.0000 C   0  0
   -3.2439  -21.5073    0.0000 N   0  0
   -2.8241  -20.7946    0.0000 C   0  0
   -3.2358  -20.0733    0.0000 C   0  0
   -4.0599  -20.0698    0.0000 C   0  0
   -2.8200  -19.3608    0.0000 C   0  0
   -1.9991  -20.8004    0.0000 C   0  0
   -1.5703  -21.5025    0.0000 C   0  0
   -0.7676  -21.3119    0.0000 N   0  0
   -0.7009  -20.4895    0.0000 C   0  0
   -1.4623  -20.1721    0.0000 C   0  0
    0.0036  -20.0602    0.0000 C   0  0
   -0.0160  -19.2354    0.0000 O   0  0
    0.7277  -20.4555    0.0000 N   0  0
    1.4321  -20.0262    0.0000 C   0  0  1  0  0  0
    2.1562  -20.4216    0.0000 C   0  0
    1.4125  -19.2014    0.0000 C   0  0
    2.1170  -18.7720    0.0000 O   0  0
    2.1725  -21.2457    0.0000 C   0  0
    2.8958  -21.6410    0.0000 C   0  0
    3.6012  -21.2115    0.0000 C   0  0
    3.5788  -20.3826    0.0000 C   0  0
    2.8551  -19.9910    0.0000 C   0  0
   -4.4884  -22.2109    0.0000 N   0  0
   -5.3133  -22.2033    0.0000 C   0  0
   -5.7152  -21.4829    0.0000 C   0  0
   -6.5439  -21.4749    0.0000 C   0  0
   -6.9657  -22.1861    0.0000 C   0  0
    4.2818  -19.9507    0.0000 Cl  0  0
   -5.7261  -22.9112    0.0000 C   0  0
   -6.5539  -22.9102    0.0000 C   0  0
   -6.9619  -23.6160    0.0000 C   0  0
   -6.5522  -24.3272    0.0000 C   0  0
   -5.7278  -24.3282    0.0000 C   0  0
   -5.3147  -23.6179    0.0000 C   0  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 32  1  0
 31 26  1  0
 13 14  2  0
 23 30  1  0
 31 32  2  0
  5  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  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 TTDC00088>
6.60205999132796

><pIC50 value against TTDC00006>
6.55284196865778

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
   -2.7595    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    2.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6161    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    3.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    1.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3305    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7687   -2.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -2.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5367   -3.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -3.5148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928   -2.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9982   -3.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3337   -2.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -1.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
 14  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 31  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
7.79588001734407

><pIC50 value against TTDC00006>
7.82390874094432

$$$$

  CDK    6/4/10,11:42

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

><pIC50 value against TTDC00088>
5.16115090926275

><pIC50 value against TTDC00006>
5.26760624017703

$$$$

  CDK    9/16/09,9:56

 31 35  0  0  0  0  0  0  0  0999 V2000
   10.8122  -21.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287  -21.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5258  -20.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104  -19.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0974  -21.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0941  -20.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3091  -20.0056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8272  -20.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3145  -21.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0012  -20.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5135  -20.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7299  -20.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7333  -21.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5190  -21.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208  -19.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5019  -18.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770  -18.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2387  -19.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9547  -20.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9552  -21.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6672  -21.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825  -21.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3814  -20.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6649  -19.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080  -17.8669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4891  -17.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8949  -16.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4767  -15.7288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6508  -15.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2450  -16.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6655  -17.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.79588001734407

><pIC50 value against TTDC00006>
7.88605664769316

$$$$

  SciTegic12201110432D

 31 35  0  0  0  0            999 V2000
   -1.7602    1.1957    0.0000 O   0  0
   -0.9532    1.3672    0.0000 C   0  0
   -0.4012    0.7541    0.0000 N   0  0
   -0.6561   -0.0305    0.0000 C   0  0
   -1.4407   -0.2854    0.0000 C   0  0
   -1.4407   -1.1104    0.0000 N   0  0
   -0.6561   -1.3654    0.0000 N   0  0
   -0.1712   -0.6979    0.0000 C   0  0
    0.6538   -0.6979    0.0000 C   0  0
    1.1387   -0.0305    0.0000 N   0  0
    1.9233   -0.2854    0.0000 C   0  0
    2.6378    0.1271    0.0000 C   0  0
    3.3523   -0.2854    0.0000 C   0  0
    4.0668    0.1271    0.0000 C   0  0
    4.7812   -0.2854    0.0000 N   0  0
    4.7812   -1.1104    0.0000 C   0  0
    5.4957   -1.5229    0.0000 C   0  0
    6.2102   -1.1104    0.0000 O   0  0
    6.2102   -0.2854    0.0000 C   0  0
    5.4957    0.1271    0.0000 C   0  0
    3.3523   -1.1104    0.0000 C   0  0
    2.6378   -1.5229    0.0000 C   0  0
    1.9233   -1.1104    0.0000 C   0  0
    1.1387   -1.3654    0.0000 N   0  0
   -0.6983    2.1518    0.0000 N   0  0
    0.1087    2.3234    0.0000 C   0  0
    0.3636    3.1080    0.0000 C   0  0
    1.1706    3.2795    0.0000 C   0  0
    1.7226    2.6664    0.0000 C   0  0
    1.4677    1.8818    0.0000 C   0  0
    0.6607    1.7103    0.0000 C   0  0
  2  1  2  0
  2 25  1  0
  2  3  1  0
  4  3  1  0
  4  8  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  8  7  2  0
  9  8  1  0
  9 10  2  0
  9 24  1  0
 11 10  1  0
 11 12  2  0
 11 23  1  0
 12 13  1  0
 13 14  1  0
 13 21  2  0
 14 15  1  0
 16 15  1  0
 20 15  1  0
 16 17  1  0
 17 18  1  0
 19 18  1  0
 19 20  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 26 25  1  0
 26 27  2  0
 26 31  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
M  END

><pIC50 value against TTDC00088>
5.74472749489669

><pIC50 value against TTDC00006>
7.92081875395237

$$$$

  CDK    9/16/09,10:6

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.3015  -11.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5886  -12.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7291  -11.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4458  -12.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587  -11.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1548  -10.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4380  -10.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4481  -12.8651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
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  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
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 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
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 11 16  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
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 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 18 23  2  0  0  0  0 
 21 24  1  0  0  0  0 
 17 18  1  0  0  0  0 
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 14 25  1  0  0  0  0 
 10 13  1  0  0  0  0 
  5 10  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 26 31  2  0  0  0  0 
 27 32  1  0  0  0  0 
  9 26  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.49485002168009

><pIC50 value against TTDC00006>
8

$$$$

  SciTegic01161211252D

 28 30  0  0  0  0            999 V2000
   -4.8920  -11.5361    0.0000 C   0  0
   -4.8932  -12.3637    0.0000 C   0  0
   -4.1803  -12.7766    0.0000 N   0  0
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   -3.4641  -11.5321    0.0000 N   0  0
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   -0.6062  -11.5403    0.0000 C   0  0
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   -2.0367  -11.5435    0.0000 C   0  0
   -4.1861  -10.2983    0.0000 C   0  0
   -3.5195   -9.8097    0.0000 S   0  0
   -3.7779   -9.0260    0.0000 C   0  0
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   -5.5733  -10.2208    0.0000 C   0  0
   -3.3686   -8.3096    0.0000 N   0  0
    0.1072  -11.1263    0.0000 O   0  0
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    0.1087  -12.7783    0.0000 O   0  0
    0.1090  -13.6033    0.0000 C   0  0
   -2.5436   -8.3060    0.0000 C   0  0
   -2.1342   -7.5898    0.0000 C   0  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
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 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 12 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 10 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 20 27  1  0
 13  8  1  0
 27 28  1  0
M  END

><pIC50 value against TTDC00088>
6.33441900898205

><pIC50 value against TTDC00006>
8.52287874528034

$$$$

  SciTegic01161211243D

 34 38  0  0  0  0            999 V2000
    3.0378  -21.6505    0.0000 C   0  0
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   -1.9403  -22.4930    0.0000 C   0  0
   -1.9428  -21.6695    0.0000 N   0  0
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   -0.5185  -21.6677    0.0000 N   0  0
   -0.5285  -20.0207    0.0000 C   0  0
   -1.2370  -20.4362    0.0000 N   0  0
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    2.0297  -19.7108    0.0000 C   0  0
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    3.0731  -23.0765    0.0000 C   0  0
   -1.9387  -24.9667    0.0000 C   0  0
   -2.6520  -25.3783    0.0000 N   0  0
   -3.3616  -24.9640    0.0000 C   0  0
   -4.0729  -25.3721    0.0000 C   0  0
   -4.0773  -26.1960    0.0000 O   0  0
   -3.3643  -26.6101    0.0000 C   0  0
   -2.6470  -26.2004    0.0000 C   0  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
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  5  6  1  0
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  1  2  2  0
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 21 22  1  0
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  6 28  1  0
 13 14  2  0
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  4  5  2  0
  8  9  2  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 TTDC00088>
7.44369749923271

><pIC50 value against TTDC00006>
6.27164621797877

$$$$

  CDK    9/16/09,9:56

 33 37  0  0  0  0  0  0  0  0999 V2000
   20.8414  -14.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5578  -14.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5550  -13.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8396  -13.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1266  -14.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1232  -13.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3382  -13.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8564  -14.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3436  -14.7560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0303  -14.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5427  -13.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591  -13.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7625  -14.5161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5481  -14.7677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9500  -12.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5311  -12.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7061  -12.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2679  -13.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9839  -13.6618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.9844  -14.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6963  -14.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4117  -14.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4105  -13.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6941  -13.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9372  -11.2836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5183  -10.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9240   -9.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5058   -9.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6800   -9.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741   -9.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6947  -10.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7490   -9.8485    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2911  -11.3024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  2  0  0  0  0 
  3 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
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 10 11  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  5  1  1  0  0  0  0 
 16 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  2  0  0  0  0 
 26 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  2  0  0  0  0 
 14 10  2  0  0  0  0 
 29 30  1  0  0  0  0 
  8 10  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 27 32  1  0  0  0  0 
 11 15  1  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.79588001734407

><pIC50 value against TTDC00006>
8.82390874094432

$$$$

  SciTegic06011109532D

 17 19  0  0  0  0            999 V2000
   11.5568   -9.5021    0.0000 C   0  0
   11.5556  -10.3285    0.0000 C   0  0
   12.2697  -10.7410    0.0000 C   0  0
   12.2679   -9.0898    0.0000 C   0  0
   12.9824   -9.4984    0.0000 C   0  0
   12.9873  -10.3286    0.0000 C   0  0
   13.7784  -10.5805    0.0000 N   0  0
   14.2624   -9.9060    0.0000 N   0  0
   13.7705   -9.2374    0.0000 C   0  0
   14.1762   -8.5199    0.0000 N   0  0
   10.8436  -10.7403    0.0000 C   0  0
   10.1298  -10.3260    0.0000 C   0  0
    9.4163  -10.7368    0.0000 C   0  0
    9.4152  -11.5618    0.0000 N   0  0
   10.1336  -11.9742    0.0000 C   0  0
   10.8443  -11.5611    0.0000 N   0  0
   10.1358  -12.7983    0.0000 N   0  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  2 11  1  0
  6  7  1  0
 15 17  1  0
M  END

><pIC50 value against TTDC00088>
6.55284196865778

><pIC50 value against TTDC00006>
6.4089353929735

$$$$

  SciTegic01161211252D

 21 23  0  0  0  0            999 V2000
   -5.2035   -5.4585    0.0000 C   0  0
   -5.2048   -6.2860    0.0000 C   0  0
   -4.4918   -6.6989    0.0000 N   0  0
   -3.7725   -6.2856    0.0000 C   0  0
   -3.7756   -5.4545    0.0000 N   0  0
   -4.4938   -5.0457    0.0000 C   0  0
   -3.0577   -6.6974    0.0000 N   0  0
   -2.3436   -6.2843    0.0000 C   0  0
   -1.6311   -6.7010    0.0000 C   0  0
   -0.9176   -6.2886    0.0000 C   0  0
   -0.9179   -5.4627    0.0000 C   0  0
   -1.6377   -5.0511    0.0000 C   0  0
   -2.3484   -5.4659    0.0000 C   0  0
   -4.4976   -4.2207    0.0000 C   0  0
   -3.8310   -3.7321    0.0000 S   0  0
   -4.0896   -2.9488    0.0000 C   0  0
   -4.9147   -2.9526    0.0000 N   0  0
   -5.1658   -3.7383    0.0000 C   0  0
   -5.8848   -4.1432    0.0000 C   0  0
   -3.6079   -2.2790    0.0000 C   0  0
   -0.2044   -5.0487    0.0000 N   0  0
  2  3  1  0
 10 11  2  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
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
M  END

><pIC50 value against TTDC00088>
6.77469071827414

><pIC50 value against TTDC00006>
7.50863830616573

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   -2.9926  -25.7672    0.0000 N   0  0
   -2.5860  -26.4877    0.0000 C   0  0
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   -1.3408  -25.7821    0.0000 C   0  0
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   -2.5765  -25.0573    0.0000 C   0  0
   -1.3366  -24.3483    0.0000 C   0  0
   -0.5157  -25.7879    0.0000 C   0  0
   -0.0870  -26.4900    0.0000 C   0  0
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    1.4869  -25.0477    0.0000 C   0  0
    1.4673  -24.2229    0.0000 O   0  0
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    2.9155  -25.0137    0.0000 C   0  0  1  0  0  0
    3.6395  -25.4091    0.0000 C   0  0
    2.8959  -24.1889    0.0000 C   0  0
    3.6003  -23.7595    0.0000 O   0  0
    3.6559  -26.2332    0.0000 C   0  0
    4.3791  -26.6285    0.0000 C   0  0
    5.0846  -26.1990    0.0000 C   0  0
    5.0622  -25.3701    0.0000 C   0  0
    4.3385  -24.9785    0.0000 C   0  0
   -3.0051  -27.1984    0.0000 N   0  0
   -3.8300  -27.1908    0.0000 C   0  0
   -4.2319  -26.4704    0.0000 C   0  0
   -5.0561  -26.4624    0.0000 C   0  0
   -5.4760  -27.1736    0.0000 C   0  0
   -5.0656  -27.8943    0.0000 C   0  0
   -4.2428  -27.8987    0.0000 C   0  0
    5.7651  -24.9382    0.0000 C   0  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 13 15  1  0
 23 32  1  0
M  END

><pIC50 value against TTDC00088>
7.16115090926274

><pIC50 value against TTDC00006>
7.34678748622466

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
   10.2615   -4.4213    0.0000 N   0  0
   10.6682   -5.1419    0.0000 C   0  0
   11.4936   -5.1490    0.0000 N   0  0
   11.9134   -4.4363    0.0000 C   0  0
   11.5017   -3.7150    0.0000 C   0  0
   10.6776   -3.7114    0.0000 C   0  0
   11.9175   -3.0024    0.0000 C   0  0
   12.7384   -4.4421    0.0000 C   0  0
   13.1672   -5.1442    0.0000 C   0  0
   13.9699   -4.9535    0.0000 N   0  0
   14.0366   -4.1312    0.0000 C   0  0
   13.2752   -3.8137    0.0000 C   0  0
   14.7411   -3.7018    0.0000 C   0  0
   14.7215   -2.8771    0.0000 O   0  0
   15.4652   -4.0972    0.0000 N   0  0
   16.1696   -3.6678    0.0000 C   0  0  1  0  0  0
   16.8937   -4.0632    0.0000 C   0  0
   16.1500   -2.8431    0.0000 C   0  0
   16.8545   -2.4137    0.0000 O   0  0
   16.9100   -4.8873    0.0000 C   0  0
   17.6333   -5.2827    0.0000 C   0  0
   18.3387   -4.8532    0.0000 C   0  0
   18.3163   -4.0242    0.0000 C   0  0
   17.5926   -3.6327    0.0000 C   0  0
   10.2491   -5.8525    0.0000 N   0  0
    9.4242   -5.8449    0.0000 C   0  0
    9.0223   -5.1246    0.0000 C   0  0
    8.1981   -5.1166    0.0000 C   0  0
    7.7782   -5.8278    0.0000 C   0  0
    8.1885   -6.5484    0.0000 C   0  0
    9.0114   -6.5528    0.0000 C   0  0
    9.4204   -7.2693    0.0000 C   0  0
    9.0045   -7.9818    0.0000 C   0  0
 15 16  1  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 13 15  1  0
 31 32  1  0
  3  4  2  0
 32 33  1  0
M  END

><pIC50 value against TTDC00088>
6.67778070526608

><pIC50 value against TTDC00006>
5.84466396253494

$$$$

  SciTegic01161211243D

 31 34  0  0  0  0            999 V2000
   11.8335   -6.8471    0.0000 C   0  0
   12.2275   -6.1239    0.0000 O   0  0
   12.2628   -7.5497    0.0000 N   0  0
    6.1454   -8.1014    0.0000 C   0  0
    6.1442   -8.9273    0.0000 C   0  0
    6.8577   -9.3394    0.0000 C   0  0
    7.5728   -8.9268    0.0000 C   0  0
    7.5699   -8.0978    0.0000 C   0  0
    6.8559   -7.6895    0.0000 C   0  0
    6.8535   -6.8660    0.0000 N   0  0
    7.5653   -6.4521    0.0000 C   0  0
    8.2776   -6.8641    0.0000 N   0  0
    8.2676   -5.2172    0.0000 C   0  0
    7.5591   -5.6327    0.0000 N   0  0
    8.9870   -5.6267    0.0000 C   0  0
    8.9872   -6.4549    0.0000 C   0  0
   10.4183   -5.6264    0.0000 C   0  0
    9.7002   -5.2100    0.0000 C   0  0
   10.4185   -6.4546    0.0000 C   0  0
    9.7006   -6.8618    0.0000 C   0  0
    9.8659   -7.6704    0.0000 N   0  0
   10.6861   -7.7629    0.0000 N   0  0
   11.0267   -7.0120    0.0000 C   0  0
    9.3102   -8.2781    0.0000 C   0  0
   10.8255   -4.9075    0.0000 C   0  0
   11.1291   -6.0345    0.0000 C   0  0
   11.8689   -8.2729    0.0000 C   0  0
    8.2866   -9.3374    0.0000 C   0  0
    8.2879  -10.1609    0.0000 N   0  0
    9.0016  -10.5715    0.0000 C   0  0
    7.5754  -10.5737    0.0000 C   0  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
 17 25  1  0
  6  7  2  0
 17 26  1  0
 15 13  1  0
  3 27  1  0
  7 28  1  0
 13 14  2  0
 28 29  1  0
 14 11  1  0
 29 30  1  0
 15 16  2  0
 29 31  1  0
M  END

><pIC50 value against TTDC00088>
7.08092190762393

><pIC50 value against TTDC00006>
5.53165266958784

$$$$

          11280715502D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   14.7463    3.5214    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1209    2.9753    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4486    2.2143    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4571    3.0985    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2738    2.2904    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9857    1.8663    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6088    2.4116    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2822    3.1737    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4345    2.4312    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8626    1.7265    0.0000 O   0  0  0  0  0  0           0  0  0
   17.8307    3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0275    1.5054    0.0000 N   0  0  0  0  0  0           0  0  0
   14.4308    0.7863    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0097    0.0775    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2552    0.7760    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1855    0.0902    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7644   -0.6177    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1678   -1.3379    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9965   -1.3456    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4138   -0.6369    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7497   -2.0450    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1540   -2.7636    0.0000 C   0  0  0  0  0  0           0  0  0
  9 11  1  0     0  0
  1  2  1  0     0  0
  3 12  1  0     0  0
  3  5  2  0     0  0
 12 13  1  0     0  0
  4  1  2  0     0  0
 13 14  1  0     0  0
  5  6  1  0     0  0
 13 15  2  0     0  0
  6  7  1  0     0  0
 14 16  2  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
  8  4  1  0     0  0
 17 18  2  0     0  0
  4  5  1  0     0  0
 18 19  1  0     0  0
  7  9  1  0     0  0
 19 20  2  0     0  0
 20 14  1  0     0  0
  2  3  1  0     0  0
  9 10  2  0     0  0
 21 22  1  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.86327943284359

><pIC50 value against TTDC00006>
6.18045606445813

$$$$

  SciTegic01161211242D

 36 40  0  0  0  0            999 V2000
   -3.2554  -26.5526    0.0000 N   0  0
   -2.8487  -27.2732    0.0000 C   0  0
   -2.0232  -27.2803    0.0000 N   0  0
   -1.6034  -26.5676    0.0000 C   0  0
   -2.0151  -25.8461    0.0000 C   0  0
   -2.8392  -25.8426    0.0000 C   0  0
   -1.5992  -25.1336    0.0000 C   0  0
   -0.7783  -26.5734    0.0000 C   0  0
   -0.3495  -27.2754    0.0000 C   0  0
    0.4532  -27.0848    0.0000 N   0  0
    0.5200  -26.2625    0.0000 C   0  0
   -0.2415  -25.9449    0.0000 C   0  0
    1.2245  -25.8330    0.0000 C   0  0
    1.2049  -25.0082    0.0000 O   0  0
    1.9487  -26.2285    0.0000 N   0  0
    2.6532  -25.7990    0.0000 C   0  0  1  0  0  0
    3.3773  -26.1945    0.0000 C   0  0
    2.6336  -24.9742    0.0000 C   0  0
    3.3381  -24.5448    0.0000 O   0  0
    3.3937  -27.0186    0.0000 C   0  0
    4.1169  -27.4140    0.0000 C   0  0
    4.8225  -26.9845    0.0000 C   0  0
    4.8001  -26.1555    0.0000 C   0  0
    4.0763  -25.7638    0.0000 C   0  0
   -3.2679  -27.9839    0.0000 N   0  0
   -4.0928  -27.9763    0.0000 C   0  0
   -4.4948  -27.2558    0.0000 C   0  0
   -5.3190  -27.2479    0.0000 C   0  0
   -5.7390  -27.9592    0.0000 C   0  0
    5.5030  -25.7236    0.0000 Cl  0  0
   -4.5057  -28.6843    0.0000 C   0  0
   -5.3257  -28.6833    0.0000 C   0  0
   -5.7344  -29.3891    0.0000 O   0  0
   -5.3274  -30.1004    0.0000 C   0  0
   -4.5074  -30.1014    0.0000 C   0  0
   -4.0941  -29.3910    0.0000 O   0  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 32  1  0
 31 26  1  0
 13 14  2  0
 23 30  1  0
 31 32  2  0
  5  7  1  0
 13 15  1  0
  3  4  2  0
 15 16  1  0
  4  8  1  0
 16 17  1  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 TTDC00088>
6.86012091359876

><pIC50 value against TTDC00006>
7.95860731484177

$$$$

  SciTegic01161211252D

 25 28  0  0  0  0            999 V2000
   -2.6831  -10.1559    0.0000 N   0  0
   -2.6842  -10.9827    0.0000 C   0  0
   -1.9698  -11.3953    0.0000 N   0  0
   -1.9716   -9.7434    0.0000 C   0  0
   -1.2567  -10.1522    0.0000 C   0  0
   -1.2533  -10.9802    0.0000 C   0  0
    0.1740  -10.1464    0.0000 C   0  0
   -0.5453   -9.7331    0.0000 C   0  0
    0.1774  -10.9743    0.0000 C   0  0
   -0.5396  -11.3902    0.0000 C   0  0
   -0.3657  -12.2006    0.0000 N   0  0
    0.4589  -12.2856    0.0000 N   0  0
    0.7944  -11.5278    0.0000 C   0  0
    1.5032  -11.1095    0.0000 C   0  0
    2.2211  -11.5148    0.0000 N   0  0
    1.4953  -10.2850    0.0000 O   0  0
   -3.3985  -11.3944    0.0000 N   0  0
   -4.1122  -10.9816    0.0000 C   0  0
   -4.1111  -10.1572    0.0000 C   0  0
   -4.8240   -9.7445    0.0000 C   0  0
   -5.5393  -10.1562    0.0000 C   0  0
   -5.5373  -10.9850    0.0000 C   0  0
   -4.8239  -11.3939    0.0000 C   0  0
   -0.7828  -12.9124    0.0000 C   0  0
   -4.8220  -12.2184    0.0000 C   0  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 14 16  2  0
  6 10  1  0
  2 17  1  0
  9  7  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  5  4  2  0
 20 21  2  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 18  1  0
 11 24  1  0
  2  3  1  0
 23 25  1  0
M  END

><pIC50 value against TTDC00088>
8.52287874528034

><pIC50 value against TTDC00006>
6.21824462534753

$$$$

  SciTegic01161211243D

 30 33  0  0  0  0            999 V2000
    1.7438    0.7011    0.0000 C   0  0
    2.1376    1.4241    0.0000 O   0  0
    2.1730   -0.0014    0.0000 N   0  0
   -3.9432   -0.5530    0.0000 C   0  0
   -3.9444   -1.3786    0.0000 C   0  0
   -3.2311   -1.7907    0.0000 C   0  0
   -2.5161   -1.3781    0.0000 C   0  0
   -2.5190   -0.5494    0.0000 C   0  0
   -3.2329   -0.1411    0.0000 C   0  0
   -3.2353    0.6822    0.0000 N   0  0
   -2.5236    1.0960    0.0000 C   0  0
   -1.8114    0.6841    0.0000 N   0  0
   -1.8214    2.3307    0.0000 C   0  0
   -2.5298    1.9152    0.0000 N   0  0
   -1.1022    1.9213    0.0000 C   0  0
   -1.1020    1.0932    0.0000 C   0  0
    0.3288    1.9216    0.0000 C   0  0
   -0.3891    2.3379    0.0000 C   0  0
    0.3290    1.0935    0.0000 C   0  0
   -0.3888    0.6864    0.0000 C   0  0
   -0.2234   -0.1220    0.0000 N   0  0
    0.5966   -0.2146    0.0000 N   0  0
    0.9372    0.5363    0.0000 C   0  0
   -0.7790   -0.7296    0.0000 C   0  0
    0.7360    2.6403    0.0000 C   0  0
    1.0395    1.5136    0.0000 C   0  0
    1.7791   -0.7244    0.0000 C   0  0
   -3.2313   -2.6140    0.0000 N   0  0
   -3.9443   -3.0254    0.0000 C   0  0
   -2.5184   -3.0257    0.0000 C   0  0
 15 16  2  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
 17 25  1  0
  6  7  2  0
 17 26  1  0
 15 13  1  0
  3 27  1  0
  6 28  1  0
 13 14  2  0
 28 29  1  0
 14 11  1  0
 28 30  1  0
M  END

><pIC50 value against TTDC00088>
7.22914798835786

><pIC50 value against TTDC00006>
6.06803388527183

$$$$

  SciTegic01161211243D

 30 33  0  0  0  0            999 V2000
   11.5859    0.2605    0.0000 C   0  0
   11.9797    0.9834    0.0000 O   0  0
   12.0151   -0.4422    0.0000 N   0  0
    5.8989   -0.9937    0.0000 C   0  0
    5.8977   -1.8194    0.0000 C   0  0
    6.6110   -2.2314    0.0000 C   0  0
    7.3260   -1.8189    0.0000 C   0  0
    7.3231   -0.9901    0.0000 C   0  0
    6.6092   -0.5818    0.0000 C   0  0
    6.6068    0.2415    0.0000 N   0  0
    7.3185    0.6552    0.0000 C   0  0
    8.0307    0.2433    0.0000 N   0  0
    8.0207    1.8899    0.0000 C   0  0
    7.3123    1.4744    0.0000 N   0  0
    8.7399    1.4806    0.0000 C   0  0
    8.7401    0.6524    0.0000 C   0  0
   10.1709    1.4809    0.0000 C   0  0
    9.4530    1.8971    0.0000 C   0  0
   10.1711    0.6527    0.0000 C   0  0
    9.4533    0.2457    0.0000 C   0  0
    9.6187   -0.5627    0.0000 N   0  0
   10.4387   -0.6553    0.0000 N   0  0
   10.7793    0.0955    0.0000 C   0  0
    9.0631   -1.1703    0.0000 C   0  0
   10.5781    2.1996    0.0000 C   0  0
   10.8817    1.0728    0.0000 C   0  0
   11.6212   -1.1651    0.0000 C   0  0
    8.0396   -2.2295    0.0000 N   0  0
    8.0409   -3.0528    0.0000 C   0  0
    8.7520   -1.8166    0.0000 C   0  0
 15 16  2  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
  9  4  1  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
  1  2  2  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 23 19  1  0
 11 12  2  0
 21 24  1  0
 23  1  1  0
 12 16  1  0
 17 25  1  0
  6  7  2  0
 17 26  1  0
 15 13  1  0
  3 27  1  0
  7 28  1  0
 13 14  2  0
 28 29  1  0
 14 11  1  0
 28 30  1  0
M  END

><pIC50 value against TTDC00088>
6.65757731917779

><pIC50 value against TTDC00006>
5.84254323186577

$$$$

  SciTegic01161211263D

 35 39  0  0  0  0            999 V2000
    9.0173  -13.9743    0.0000 C   0  0
    9.4112  -13.2513    0.0000 O   0  0
    9.4466  -14.6770    0.0000 N   0  0
    3.3297  -15.2287    0.0000 C   0  0
    3.3285  -16.0544    0.0000 C   0  0
    4.0418  -16.4664    0.0000 C   0  0
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    4.7541  -15.2251    0.0000 C   0  0
    4.0400  -14.8166    0.0000 C   0  0
    4.0376  -13.9933    0.0000 N   0  0
    4.7495  -13.5794    0.0000 C   0  0
    5.4617  -13.9915    0.0000 N   0  0
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    4.7433  -12.7602    0.0000 N   0  0
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    3.3336  -18.5234    0.0000 C   0  0
    1.1887  -18.9277    0.0000 C   0  0
 15 18  1  0
 16 20  1  0
 19 17  1  0
 17 18  1  0
 19 20  2  0
  1  3  1  0
  9 10  1  0
  5  6  1  0
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  1  2  2  0
 20 21  1  0
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 22 23  2  0
 23 19  1  0
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 21 24  1  0
 23  1  1  0
 12 16  1  0
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  6  7  2  0
 17 26  1  0
 15 13  1  0
  3 27  1  0
  6 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 14 11  1  0
 15 16  2  0
  7  8  1  0
  4  5  2  0
  8  9  2  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  9  4  1  0
 32 35  1  0
M  END

><pIC50 value against TTDC00088>
7.25963731050576

><pIC50 value against TTDC00006>
5.79182747333288

$$$$
