
  SciTegic12131016252D

 30 34  0  0  0  0            999 V2000
    2.0902   -4.8208    0.0000 N   0  0
    2.0891   -5.6482    0.0000 C   0  0
    2.8039   -6.0610    0.0000 N   0  0
    2.8021   -4.4080    0.0000 C   0  0
    3.5175   -4.8172    0.0000 C   0  0
    3.5177   -5.6482    0.0000 C   0  0
    4.3082   -5.9040    0.0000 N   0  0
    4.7965   -5.2323    0.0000 N   0  0
    4.3078   -4.5602    0.0000 C   0  0
    4.7179   -3.8470    0.0000 C   0  0
    5.5440   -3.8467    0.0000 C   0  0
    5.9550   -3.1323    0.0000 C   0  0
    5.5411   -2.4177    0.0000 C   0  0
    4.7118   -2.4219    0.0000 C   0  0
    4.3045   -3.1369    0.0000 C   0  0
    2.7996   -3.5830    0.0000 N   0  0
    5.9513   -1.7018    0.0000 F   0  0
    6.7800   -3.1311    0.0000 O   0  0
    4.7087   -6.6253    0.0000 C   0  0
    5.5336   -6.6391    0.0000 C   0  0
    6.0112   -7.3170    0.0000 C   0  0
    6.7999   -7.0752    0.0000 N   0  0
    6.8137   -6.2502    0.0000 C   0  0
    6.0334   -5.9823    0.0000 O   0  0
    5.5811   -8.0169    0.0000 C   0  0
    4.7554   -7.9932    0.0000 C   0  0
    4.3238   -8.6954    0.0000 C   0  0
    4.7168   -9.4218    0.0000 C   0  0
    5.5458   -9.4416    0.0000 C   0  0
    5.9737   -8.7387    0.0000 C   0  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
 20 21  2  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 20  1  0
 11 12  1  0
  2  3  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  3  6  2  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  1  2  2  0
 29 30  2  0
 30 25  1  0
 21 25  1  0
M  END

><pIC50 value against TTDS00247>
7.3767507096021

><pIC50 value against TTDS00350>
6.24795155218056

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   -3.6973   -0.8625    0.0000 C   0  0
   -3.6984   -1.6898    0.0000 C   0  0
   -2.9836   -2.1027    0.0000 C   0  0
   -2.2672   -1.6894    0.0000 C   0  0
   -2.2700   -0.8588    0.0000 C   0  0
   -2.9854   -0.4497    0.0000 C   0  0
   -1.5520   -2.1007    0.0000 N   0  0
   -0.8382   -1.6871    0.0000 C   0  0
   -0.1265   -2.0989    0.0000 N   0  0
   -0.1341   -0.4489    0.0000 C   0  0
   -0.8445   -0.8642    0.0000 N   0  0
    0.5860   -0.8601    0.0000 C   0  0
    0.5849   -1.6857    0.0000 C   0  0
    1.2982   -2.0976    0.0000 N   0  0
    2.0130   -1.6851    0.0000 C   0  0
    2.0101   -0.8564    0.0000 C   0  0
    1.2963   -0.4482    0.0000 C   0  0
    1.2980   -2.9226    0.0000 C   0  0
    2.7282   -2.0964    0.0000 O   0  0
    2.7180   -0.4425    0.0000 C   0  0
    3.4344   -0.8539    0.0000 C   0  0
    4.1468   -0.4394    0.0000 C   0  0
    4.1440    0.3865    0.0000 C   0  0
    3.4230    0.7961    0.0000 C   0  0
    2.7135    0.3792    0.0000 C   0  0
    1.9964    0.7869    0.0000 Cl  0  0
    3.4367   -1.6789    0.0000 Cl  0  0
   -4.4118   -0.4501    0.0000 I   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
6.4672456210075

><pIC50 value against TTDS00350>
7.88605664769316

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
   -2.3769   -2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2209   -1.2218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -1.0503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -0.3358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7842    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813    0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    1.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8158    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
 13  5  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 23 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  2  0  0  0  0
 16 21  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.61978875828839

><pIC50 value against TTDS00350>
7.3767507096021

$$$$

  CDK    9/16/09,10:7

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.3859    1.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3846    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0974    0.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8134    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    0.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6048    0.2175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    0.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6039    1.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8557    2.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6638    2.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9183    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3657    3.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5554    3.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3048    2.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0916    2.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8603   -0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3067   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591   -1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3654   -2.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9190   -1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -0.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    3.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6178   -2.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4240   -3.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764   -3.8827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2769    2.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4826   -4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350   -4.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5412   -5.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1226   -4.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7936   -5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 26 31  1  0  0  0  0 
 15 10  1  0  0  0  0 
 30 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.32790214206428

><pIC50 value against TTDS00350>
6.30102999566398

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.3056   -6.4958    0.0000 N   0  0
   -5.3068   -7.3232    0.0000 C   0  0
   -4.5919   -7.7360    0.0000 N   0  0
   -4.5937   -6.0830    0.0000 C   0  0
   -3.8784   -6.4922    0.0000 C   0  0
   -3.8781   -7.3232    0.0000 C   0  0
   -3.0876   -7.5798    0.0000 N   0  0
   -2.5993   -6.9073    0.0000 N   0  0
   -3.0881   -6.2352    0.0000 C   0  0
   -2.6779   -5.5220    0.0000 C   0  0
   -1.8518   -5.5217    0.0000 C   0  0
   -1.4408   -4.8073    0.0000 C   0  0
   -1.8547   -4.0927    0.0000 C   0  0
   -2.6840   -4.0969    0.0000 C   0  0
   -3.0913   -4.8119    0.0000 C   0  0
   -2.6750   -8.2934    0.0000 C   0  0
   -3.0875   -9.0079    0.0000 C   0  0
   -1.8500   -8.2933    0.0000 C   0  0
   -4.5962   -5.2580    0.0000 N   0  0
   -0.6158   -4.8061    0.0000 O   0  0
   -1.4446   -3.3768    0.0000 Br  0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
  8  9  2  0
  4 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 13 21  1  0
M  END

><pIC50 value against TTDS00247>
8

><pIC50 value against TTDS00350>
9

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    0.2611  -24.9583    0.0000 N   0  0
    0.2599  -25.7857    0.0000 C   0  0
    0.9747  -26.1985    0.0000 N   0  0
    0.9729  -24.5455    0.0000 C   0  0
    1.6883  -24.9547    0.0000 C   0  0
    1.6886  -25.7857    0.0000 C   0  0
    2.4810  -26.0401    0.0000 N   0  0
    2.9674  -25.3698    0.0000 N   0  0
    2.4786  -24.6977    0.0000 C   0  0
    2.8887  -23.9845    0.0000 C   0  0
    3.7149  -23.9842    0.0000 C   0  0
    2.8827  -22.5594    0.0000 C   0  0
    2.4754  -23.2744    0.0000 C   0  0
    0.9705  -23.7205    0.0000 N   0  0
    3.7107  -22.5547    0.0000 C   0  0
    4.1225  -23.2708    0.0000 C   0  0
    4.9467  -23.2713    0.0000 C   0  0
    5.3601  -22.5563    0.0000 C   0  0
    4.9432  -21.8394    0.0000 C   0  0
    4.1204  -21.8425    0.0000 N   0  0
    2.7406  -26.8262    0.0000 C   0  0
    2.2571  -27.4947    0.0000 C   0  0
    2.7434  -28.1611    0.0000 C   0  0
    3.5275  -27.9045    0.0000 C   0  0
    3.5257  -27.0795    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00247>
6.09151498112135

><pIC50 value against TTDS00350>
5.82390874094432

$$$$

  CDK    9/16/09,10:7

 23 26  0  0  0  0  0  0  0  0999 V2000
   -4.7122   -8.0983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7136   -8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0014   -9.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0034   -7.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2861   -8.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2856   -8.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954   -9.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -8.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4963   -7.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447   -7.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -6.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1832   -6.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352   -5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5447   -5.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -6.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414   -9.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7941  -10.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397  -11.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7327  -11.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808  -10.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4383  -10.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073   -6.8620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -5.9310    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.7

><pIC50 value against TTDS00350>
6.22184874961636

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.9777  -12.0000    0.0000 N   0  0
   13.9766  -12.8273    0.0000 C   0  0
   14.6914  -13.2402    0.0000 N   0  0
   14.6896  -11.5872    0.0000 C   0  0
   15.4050  -11.9963    0.0000 C   0  0
   15.4052  -12.8274    0.0000 C   0  0
   16.1957  -13.0832    0.0000 N   0  0
   16.6840  -12.4115    0.0000 N   0  0
   16.1953  -11.7393    0.0000 C   0  0
   16.6054  -11.0262    0.0000 C   0  0
   17.4315  -11.0259    0.0000 C   0  0
   17.8425  -10.3115    0.0000 C   0  0
   17.4286   -9.5968    0.0000 C   0  0
   16.5993   -9.6011    0.0000 C   0  0
   16.1920  -10.3161    0.0000 C   0  0
   14.6871  -10.7622    0.0000 N   0  0
   17.8388   -8.8810    0.0000 Cl  0  0
   18.6675  -10.3103    0.0000 O   0  0
   16.4526  -13.8674    0.0000 C   0  0
   15.9680  -14.5351    0.0000 C   0  0
   16.4533  -15.2023    0.0000 C   0  0
   17.2378  -14.9469    0.0000 C   0  0
   17.2373  -14.1220    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
9.92081875395237

><pIC50 value against TTDS00350>
8.92081875395237

$$$$

          11280715452D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    0.3042   -0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0208   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000   -0.6125    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0292   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -0.2000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3708    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.6875    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8458   -0.2125    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0958    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6333    1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4458    1.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1833    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7208    0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4542   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -1.8667    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.3583    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5333    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  8  1  0     0  0
  7 10  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  1  2  0     0  0
 11  5  1  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14  6  1  0     0  0
 15 14  2  0     0  0
 16  4  2  0     0  0
 17 11  1  0     0  0
 18 11  2  0     0  0
 19 17  1  0     0  0
 20 12  1  0     0  0
 21 23  2  0     0  0
 22 17  2  0     0  0
 23 18  1  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
  2  7  2  0     0  0
 22 21  1  0     0  0
 12 13  2  0     0  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00350>
8.52287874528034

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.9736  -11.5833    0.0000 N   0  0
    0.9724  -12.4107    0.0000 C   0  0
    1.6872  -12.8235    0.0000 N   0  0
    1.6854  -11.1705    0.0000 C   0  0
    2.4008  -11.5797    0.0000 C   0  0
    2.4011  -12.4107    0.0000 C   0  0
    3.1915  -12.6673    0.0000 N   0  0
    3.6799  -11.9948    0.0000 N   0  0
    3.1911  -11.3227    0.0000 C   0  0
    3.6012  -10.6095    0.0000 C   0  0
    4.4274  -10.6092    0.0000 C   0  0
    4.8384   -9.8948    0.0000 C   0  0
    4.4244   -9.1802    0.0000 C   0  0
    3.5952   -9.1844    0.0000 C   0  0
    3.1879   -9.8994    0.0000 C   0  0
    1.6830  -10.3455    0.0000 N   0  0
    4.8346   -8.4643    0.0000 F   0  0
    5.6634   -9.8936    0.0000 O   0  0
    3.4467  -13.4519    0.0000 C   0  0
    2.8948  -14.0651    0.0000 C   0  0
    4.2537  -13.6232    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00247>
8.16115090926274

><pIC50 value against TTDS00350>
7.85387196432176

$$$$

  CDK    9/16/09,9:59

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.1868  -21.6531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058  -22.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305  -22.8756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8884  -21.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6135  -21.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6385  -22.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4321  -22.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8973  -21.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915  -21.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472  -23.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373  -24.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8525  -24.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124  -24.1037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4396  -25.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540  -26.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6799  -26.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0896  -25.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6728  -24.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5013  -22.9095    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773  -22.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8658  -20.3984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687  -19.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2893  -20.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9918  -19.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696  -19.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2391  -18.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397  -19.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7171  -20.3240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
 11 13  1  0  0  0  0 
 24 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.85387196432176

><pIC50 value against TTDS00350>
6.39794000867204

$$$$

          11280715222D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
    2.5375   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5000   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2125   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9250   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -0.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5000   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -0.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -1.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7000   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2500   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1750    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  6  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10  1  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13 11  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 18  2  0     0  0
 18 11  1  0     0  0
 19 17  1  0     0  0
  9  2  2  0     0  0
  4  8  2  0     0  0
 15 19  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.22184874961636

><pIC50 value against TTDS00350>
6.38721614328026

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.3631  -14.3890    0.0000 N   0  0
    6.3619  -15.2171    0.0000 C   0  0
    7.0775  -15.6304    0.0000 N   0  0
    7.0756  -13.9758    0.0000 C   0  0
    7.7917  -14.3853    0.0000 C   0  0
    7.7920  -15.2172    0.0000 C   0  0
    8.5852  -15.4719    0.0000 N   0  0
    9.0720  -14.8009    0.0000 N   0  0
    8.5828  -14.1281    0.0000 C   0  0
    8.9934  -13.4143    0.0000 C   0  0
    9.8203  -13.4140    0.0000 C   0  0
    8.9873  -11.9878    0.0000 C   0  0
    8.5796  -12.7035    0.0000 C   0  0
    7.0732  -13.1500    0.0000 N   0  0
    9.0071  -16.1818    0.0000 C   0  0
    8.6031  -16.9021    0.0000 C   0  0
    9.8328  -16.1714    0.0000 C   0  0
    9.8176  -11.9845    0.0000 C   0  0
   10.2283  -12.6999    0.0000 C   0  0
   11.0356  -12.5303    0.0000 N   0  0
   11.1238  -11.7100    0.0000 C   0  0
   10.3710  -11.3728    0.0000 C   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

><pIC50 value against TTDS00247>
7.3767507096021

><pIC50 value against TTDS00350>
6.69897000433602

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9500   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  2  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19  9  1  0     0  0
 20 19  2  0     0  0
 21 22  2  0     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 20  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 16 24  2  0     0  0
 15 23  2  0     0  0
M  END

><pIC50 value against TTDS00247>
8.69897000433602

><pIC50 value against TTDS00350>
6.74472749489669

$$$$

  SciTegic12131016252D

 20 23  0  0  0  0            999 V2000
   -5.8074  -25.5013    0.0000 N   0  0
   -5.8086  -26.3294    0.0000 C   0  0
   -5.0930  -26.7427    0.0000 N   0  0
   -5.0948  -25.0880    0.0000 C   0  0
   -4.3787  -25.4976    0.0000 C   0  0
   -4.3784  -26.3295    0.0000 C   0  0
   -3.5852  -26.5842    0.0000 N   0  0
   -3.0983  -25.9132    0.0000 N   0  0
   -3.5876  -25.2403    0.0000 C   0  0
   -3.1771  -24.5265    0.0000 C   0  0
   -2.3500  -24.5262    0.0000 C   0  0
   -3.1831  -23.0999    0.0000 N   0  0
   -3.5908  -23.8156    0.0000 C   0  0
   -5.0972  -24.2622    0.0000 N   0  0
   -3.1634  -27.2941    0.0000 C   0  0
   -2.3528  -23.0966    0.0000 C   0  0
   -1.9420  -23.8120    0.0000 C   0  0
   -1.1347  -23.6424    0.0000 C   0  0
   -1.0464  -22.8221    0.0000 C   0  0
   -1.7993  -22.4848    0.0000 N   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 17  1  0
 16 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
M  END

><pIC50 value against TTDS00247>
6.35654732351381

><pIC50 value against TTDS00350>
6.50863830616573

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   14.0486  -11.7458    0.0000 N   0  0
   14.0474  -12.5732    0.0000 C   0  0
   14.7622  -12.9860    0.0000 N   0  0
   14.7604  -11.3330    0.0000 C   0  0
   15.4758  -11.7422    0.0000 C   0  0
   15.4761  -12.5732    0.0000 C   0  0
   16.2666  -12.8290    0.0000 N   0  0
   16.7549  -12.1573    0.0000 N   0  0
   16.2661  -11.4852    0.0000 C   0  0
   16.6762  -10.7720    0.0000 C   0  0
   17.5024  -10.7717    0.0000 C   0  0
   17.9134  -10.0573    0.0000 C   0  0
   17.4994   -9.3427    0.0000 C   0  0
   16.6702   -9.3469    0.0000 C   0  0
   16.2629  -10.0619    0.0000 C   0  0
   14.7580  -10.5080    0.0000 N   0  0
   17.9096   -8.6268    0.0000 F   0  0
   18.7384  -10.0561    0.0000 O   0  0
   16.6787  -13.5437    0.0000 C   0  0  1  0  0  0
   16.2658  -14.2579    0.0000 C   0  0
   17.5037  -13.5441    0.0000 C   0  0
   17.9158  -14.2588    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  6
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00247>
6.39254497678533

><pIC50 value against TTDS00350>
6.13906337929991

$$$$

          11290712382D 1   1.00000     0.00000     0

 43 48  0     0  0            999 V2000
    3.2747   -9.7819    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9912   -9.3685    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9883   -8.5380    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2729   -8.1289    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5599   -9.3690    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5622   -8.5393    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8459   -8.1242    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1269   -8.5377    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1286   -9.3706    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8454   -9.7820    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7012   -8.1228    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4142   -7.7104    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2712   -7.3039    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9848   -6.8899    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7005   -7.3060    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4136   -6.8927    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4123   -6.0668    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6920   -5.6607    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9818   -6.0716    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1244   -5.6501    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.2664   -5.6608    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.1288   -7.3040    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8426   -6.8904    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4151   -9.7848    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3356   -9.4496    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8861  -10.0640    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4719  -10.7775    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3346  -10.6039    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7068   -9.9797    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4123   -8.1254    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3021   -8.5380    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0442   -9.2268    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.5594   -8.5549    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8934   -7.8045    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7137   -7.7157    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.1995   -8.3841    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8644   -9.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1140   -6.9943    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6905   -6.2890    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0901   -5.5681    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9158   -5.5536    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3404   -6.2659    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9384   -6.9839    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 16 22  1  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  3 11  1  0     0  0
  9 24  1  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 11 12  3  0     0  0
  5  6  2  0     0  0
  4 13  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
  2  3  1  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
  8 30  1  0     0  0
  6  7  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 29 32  1  0     0  0
 32 33  1  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
  3  4  2  0     0  0
 32 37  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 35 38  1  0     0  0
  8  9  1  0     0  0
 38 39  2  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 40 41  2  0     0  0
  4  6  1  0     0  0
 41 42  1  0     0  0
 17 20  1  0     0  0
 42 43  2  0     0  0
 43 38  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.44369749923271

><pIC50 value against TTDS00350>
9.36653154442041

$$$$

  CDK    9/16/09,9:59

 27 30  0  0  0  0  0  0  0  0999 V2000
   -3.5217  -21.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027  -21.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780  -22.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202  -20.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949  -20.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699  -21.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2763  -22.0191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111  -21.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170  -20.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612  -22.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711  -23.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560  -24.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0961  -23.4511    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688  -24.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544  -25.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0284  -25.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3813  -24.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355  -24.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2073  -22.2569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9313  -21.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428  -19.7455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398  -19.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191  -19.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166  -19.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387  -18.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4694  -18.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1688  -18.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.92081875395237

><pIC50 value against TTDS00350>
6.39794000867204

$$$$

  SciTegic01161211242D

 30 33  0  0  0  0            999 V2000
    8.8986   -7.4291    0.0000 C   0  0
    8.8974   -8.2565    0.0000 C   0  0
    9.6122   -8.6694    0.0000 C   0  0
   10.3287   -8.2560    0.0000 C   0  0
   10.3258   -7.4255    0.0000 C   0  0
    9.6104   -7.0164    0.0000 C   0  0
   11.0438   -8.6674    0.0000 N   0  0
   11.7576   -8.2538    0.0000 C   0  0
   12.4694   -8.6656    0.0000 N   0  0
   12.4617   -7.0156    0.0000 C   0  0
   11.7513   -7.4309    0.0000 N   0  0
   13.1819   -7.4268    0.0000 C   0  0
   13.1808   -8.2523    0.0000 C   0  0
   13.8940   -8.6643    0.0000 N   0  0
   14.6089   -8.2518    0.0000 C   0  0
   14.6060   -7.4231    0.0000 C   0  0
   13.8921   -7.0149    0.0000 C   0  0
   13.8939   -9.4893    0.0000 C   0  0
   15.3240   -8.6631    0.0000 O   0  0
   15.3138   -7.0091    0.0000 C   0  0
   16.0302   -7.4206    0.0000 C   0  0
   16.7426   -7.0061    0.0000 C   0  0
   16.7399   -6.1802    0.0000 C   0  0
   16.0188   -5.7706    0.0000 C   0  0
   15.3094   -6.1875    0.0000 C   0  0
   14.5922   -5.7797    0.0000 Cl  0  0
   16.0325   -8.2456    0.0000 Cl  0  0
    8.1840   -7.0168    0.0000 C   0  0
    8.1838   -6.1918    0.0000 C   0  0
    7.4692   -5.7795    0.0000 O   0  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00247>
8.03621217265444

><pIC50 value against TTDS00350>
8.08618614761628

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   14.5611    0.0167    0.0000 N   0  0
   14.5599   -0.8107    0.0000 C   0  0
   15.2747   -1.2235    0.0000 N   0  0
   15.2729    0.4295    0.0000 C   0  0
   15.9883    0.0203    0.0000 C   0  0
   15.9886   -0.8107    0.0000 C   0  0
   16.7791   -1.0665    0.0000 N   0  0
   17.2674   -0.3948    0.0000 N   0  0
   16.7786    0.2773    0.0000 C   0  0
   17.1887    0.9905    0.0000 C   0  0
   18.0149    0.9908    0.0000 C   0  0
   18.4259    1.7052    0.0000 C   0  0
   18.0119    2.4198    0.0000 C   0  0
   17.1827    2.4156    0.0000 C   0  0
   16.7754    1.7006    0.0000 C   0  0
   15.2705    1.2545    0.0000 N   0  0
   19.2509    1.7064    0.0000 O   0  0
   18.4221    3.1357    0.0000 O   0  0
   19.2471    3.1384    0.0000 C   0  0
   19.6644    0.9925    0.0000 C   0  0
   17.0344   -1.8510    0.0000 C   0  0
   16.4826   -2.4644    0.0000 C   0  0
   17.8414   -2.0222    0.0000 C   0  0
   19.6572    3.8542    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00247>
6.44249279809434

><pIC50 value against TTDS00350>
5.67778070526608

$$$$

          11280715392D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -7.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -7.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
  4  5  2  0     0  0
 11  8  2  0     0  0
 10 18  1  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDS00247>
8.39794000867204

><pIC50 value against TTDS00350>
6.82390874094432

$$$$

  SciTegic01091216402D

 26 29  0  0  0  0            999 V2000
   -5.1063  -19.2768    0.0000 N   0  0
   -5.1075  -20.1050    0.0000 C   0  0
   -4.3920  -20.5182    0.0000 N   0  0
   -4.3938  -18.8636    0.0000 C   0  0
   -3.6777  -19.2732    0.0000 C   0  0
   -3.6774  -20.1004    0.0000 C   0  0
   -2.8901  -20.3549    0.0000 N   0  0
   -2.4045  -19.6864    0.0000 N   0  0
   -2.8911  -19.0173    0.0000 C   0  0
   -4.3962  -18.0378    0.0000 N   0  0
   -3.6823  -17.6228    0.0000 C   0  0
   -2.4774  -21.0702    0.0000 C   0  0
   -1.6516  -21.0704    0.0000 C   0  0
   -1.2385  -20.3554    0.0000 C   0  0
   -0.4155  -20.3596    0.0000 C   0  0
   -0.0025  -19.6454    0.0000 C   0  0
   -0.4152  -18.9291    0.0000 C   0  0
   -1.2453  -18.9315    0.0000 C   0  0
   -1.6546  -19.6463    0.0000 C   0  0
   -3.6885  -16.8011    0.0000 C   0  0
   -2.9779  -16.3896    0.0000 C   0  0
   -2.9838  -15.5686    0.0000 C   0  0
   -3.6990  -15.1623    0.0000 C   0  0
   -4.4099  -15.5830    0.0000 C   0  0
   -4.4005  -16.4026    0.0000 C   0  0
   -5.1296  -15.1780    0.0000 F   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 20 11  1  0
  4  1  1  0
 20 21  2  0
  4 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 24 25  2  0
 25 20  1  0
  7 12  1  0
 24 26  1  0
M  END

><pIC50 value against TTDS00247>
6.29242982390206

><pIC50 value against TTDS00350>
5.30803489723264

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   11.5010  -25.3405    0.0000 N   0  0
   11.4999  -26.1687    0.0000 C   0  0
   12.2154  -26.5820    0.0000 N   0  0
   12.2136  -24.9274    0.0000 C   0  0
   12.9297  -25.3369    0.0000 C   0  0
   12.9299  -26.1687    0.0000 C   0  0
   13.7231  -26.4233    0.0000 N   0  0
   14.2099  -25.7524    0.0000 N   0  0
   13.7207  -25.0797    0.0000 C   0  0
   14.1312  -24.3658    0.0000 C   0  0
   14.9581  -24.3656    0.0000 C   0  0
   14.1251  -22.9394    0.0000 C   0  0
   13.7174  -23.6551    0.0000 C   0  0
   12.2111  -24.1016    0.0000 N   0  0
   14.1449  -27.1333    0.0000 C   0  0
   13.7411  -27.8535    0.0000 C   0  0
   14.9706  -27.1229    0.0000 C   0  0
   14.9554  -22.9361    0.0000 C   0  0
   15.3661  -23.6515    0.0000 C   0  0
   16.1735  -23.4819    0.0000 C   0  0
   16.2616  -22.6617    0.0000 C   0  0
   15.5088  -22.3245    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00247>
7.4089353929735

><pIC50 value against TTDS00350>
6.53017798402184

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    0.3694  -25.1416    0.0000 N   0  0
    0.3682  -25.9690    0.0000 C   0  0
    1.0831  -26.3819    0.0000 N   0  0
    1.0813  -24.7289    0.0000 C   0  0
    1.7966  -25.1380    0.0000 C   0  0
    1.7969  -25.9690    0.0000 C   0  0
    2.5874  -26.2256    0.0000 N   0  0
    3.0757  -25.5531    0.0000 N   0  0
    2.5869  -24.8810    0.0000 C   0  0
    2.9971  -24.1678    0.0000 C   0  0
    3.8232  -24.1676    0.0000 C   0  0
    4.2342  -23.4531    0.0000 C   0  0
    3.8203  -22.7385    0.0000 C   0  0
    2.9910  -22.7428    0.0000 C   0  0
    2.5837  -23.4578    0.0000 C   0  0
    1.0788  -23.9039    0.0000 N   0  0
    4.2304  -22.0227    0.0000 C   0  0
    5.0592  -23.4519    0.0000 O   0  0
    2.8425  -27.0102    0.0000 C   0  0
    2.2906  -27.6234    0.0000 C   0  0
    3.6495  -27.1815    0.0000 C   0  0
    3.9047  -27.9661    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00247>
7.79588001734407

><pIC50 value against TTDS00350>
6.79588001734407

$$$$

  SciTegic01161211243D

 30 33  0  0  0  0            999 V2000
    4.3611  -18.3708    0.0000 N   0  0
    4.3599  -19.1982    0.0000 C   0  0
    5.0747  -19.6110    0.0000 N   0  0
    5.0729  -17.9580    0.0000 C   0  0
    5.7883  -18.3672    0.0000 C   0  0
    5.7886  -19.1982    0.0000 C   0  0
    6.5791  -19.4540    0.0000 N   0  0
    7.0674  -18.7823    0.0000 N   0  0
    6.5786  -18.1102    0.0000 C   0  0
    5.0705  -17.1330    0.0000 N   0  0
    6.9778  -20.1763    0.0000 C   0  0
    7.8026  -20.1921    0.0000 C   0  0
    8.2013  -20.9144    0.0000 Cl  0  0
    8.2288  -19.4857    0.0000 C   0  0
    9.0530  -19.5057    0.0000 C   0  0
    9.4791  -18.8002    0.0000 C   0  0
    9.0803  -18.0769    0.0000 C   0  0
    8.2512  -18.0636    0.0000 C   0  0
    7.8288  -18.7699    0.0000 C   0  0
    3.6451  -19.6101    0.0000 S   0  0
    2.9310  -19.1970    0.0000 C   0  0
    4.3523  -16.7204    0.0000 C   0  0
    4.3745  -15.8957    0.0000 C   0  0
    5.0985  -15.5062    0.0000 C   0  0
    5.1211  -14.6823    0.0000 C   0  0
    4.4174  -14.2499    0.0000 C   0  0
    3.6896  -14.6474    0.0000 C   0  0
    3.6707  -15.4700    0.0000 C   0  0
    4.4385  -13.4252    0.0000 O   0  0
    5.1633  -13.0311    0.0000 C   0  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
  2 20  1  0
  4  1  1  0
 20 21  1  0
  4 10  1  0
 10 22  1  0
  5  6  1  0
 22 23  1  0
  7 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  3  6  2  0
 26 29  1  0
 12 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00247>
5.39794000867204

><pIC50 value against TTDS00350>
6.52287874528034

$$$$

          11280715232D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    4.0125   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -1.6875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292   -2.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6792   -4.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9667   -3.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -4.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167   -1.5542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6167   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0875   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  6  1  0     0  0
 10  9  1  0     0  0
 11  7  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 12  1  0     0  0
 15 14  1  0     0  0
 16 17  2  0     0  0
 17 11  1  0     0  0
 18 16  1  0     0  0
  4  5  2  0     0  0
  8 10  2  0     0  0
 14 18  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.22184874961636

><pIC50 value against TTDS00350>
6.38721614328026

$$$$

  SciTegic12131016252D

 31 35  0  0  0  0            999 V2000
   15.7527   -0.7625    0.0000 N   0  0
   15.7516   -1.5898    0.0000 C   0  0
   16.4664   -2.0027    0.0000 N   0  0
   16.4646   -0.3497    0.0000 C   0  0
   17.1800   -0.7588    0.0000 C   0  0
   17.1802   -1.5899    0.0000 C   0  0
   17.9727   -1.8443    0.0000 N   0  0
   18.4590   -1.1740    0.0000 N   0  0
   17.9703   -0.5018    0.0000 C   0  0
   18.3804    0.2113    0.0000 C   0  0
   19.2065    0.2116    0.0000 C   0  0
   18.3743    1.6364    0.0000 C   0  0
   17.9670    0.9214    0.0000 C   0  0
   16.4621    0.4753    0.0000 N   0  0
   19.2038    1.6397    0.0000 C   0  0
   19.6141    0.9250    0.0000 C   0  0
   20.4207    1.0944    0.0000 C   0  0
   20.5088    1.9139    0.0000 C   0  0
   19.7577    2.2518    0.0000 N   0  0
   19.3401    2.9633    0.0000 C   0  0
   19.7475    3.6807    0.0000 O   0  0
   18.5151    2.9574    0.0000 O   0  0
   19.3299    4.3995    0.0000 C   0  0
   19.7373    5.1154    0.0000 C   0  0
   18.5050    4.3887    0.0000 C   0  0
   18.8673    5.0853    0.0000 C   0  0
   18.2322   -2.6304    0.0000 C   0  0
   17.7488   -3.2988    0.0000 C   0  0
   18.2351   -3.9653    0.0000 C   0  0
   19.0192   -3.7087    0.0000 C   0  0
   19.0174   -2.8837    0.0000 C   0  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 23 24  1  0
 23 25  1  0
 15 12  1  0
 23 26  1  0
 27 28  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
  7 27  1  0
M  END

><pIC50 value against TTDS00247>
6.71219827006977

><pIC50 value against TTDS00350>
6.03621217265444

$$$$

  SciTegic01161211242D

 39 43  0  0  0  0            999 V2000
    7.7944  -21.9083    0.0000 C   0  0
    7.7932  -22.7357    0.0000 C   0  0
    8.5081  -23.1485    0.0000 C   0  0
    9.2245  -22.7352    0.0000 C   0  0
    9.2216  -21.9047    0.0000 C   0  0
    8.5063  -21.4955    0.0000 C   0  0
    9.9396  -23.1466    0.0000 N   0  0
   10.6534  -22.7329    0.0000 C   0  0
   11.3652  -23.1448    0.0000 N   0  0
   11.3575  -21.4947    0.0000 C   0  0
   10.6472  -21.9100    0.0000 N   0  0
   12.0777  -21.9059    0.0000 C   0  0
   12.0766  -22.7315    0.0000 C   0  0
   12.7899  -23.1434    0.0000 N   0  0
   13.5047  -22.7309    0.0000 C   0  0
   13.5018  -21.9022    0.0000 C   0  0
   12.7879  -21.4940    0.0000 C   0  0
   12.7897  -23.9684    0.0000 C   0  0
   14.2198  -23.1423    0.0000 O   0  0
   14.2097  -21.4883    0.0000 C   0  0
   14.9260  -21.8998    0.0000 C   0  0
   15.6384  -21.4852    0.0000 C   0  0
   15.6357  -20.6593    0.0000 C   0  0
   14.9146  -20.2498    0.0000 C   0  0
   14.2052  -20.6667    0.0000 C   0  0
   13.4880  -20.2589    0.0000 Cl  0  0
   14.9283  -22.7248    0.0000 Cl  0  0
    7.0798  -21.4960    0.0000 O   0  0
    7.0796  -20.6710    0.0000 C   0  0
    7.7960  -20.2600    0.0000 O   0  0
    7.7977  -19.4386    0.0000 C   0  0
    7.0850  -19.0225    0.0000 C   0  0
    6.3688  -19.4339    0.0000 C   0  0
    6.3653  -20.2615    0.0000 C   0  0
    8.5137  -19.0287    0.0000 C   0  0
    8.5166  -18.2037    0.0000 O   0  0
    7.0879  -18.1975    0.0000 O   0  0
    5.6556  -19.0191    0.0000 O   0  0
    5.6507  -20.6736    0.0000 O   0  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 29 30  1  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
  7  8  1  0
 31 35  1  0
 16 17  2  0
 35 36  1  0
 17 12  1  0
 32 37  1  0
 33 38  1  0
 14 18  1  0
 34 39  1  0
M  END

><pIC50 value against TTDS00247>
7.52287874528034

><pIC50 value against TTDS00350>
8.85387196432176

$$$$

          11280715002D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.0917   -3.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3875   -0.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5750   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -2.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3042   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -1.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3792    0.3333    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3042   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0917   -1.3500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6792   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -0.4875    0.0000 F   0  0  0  0  0  0           0  0  0
    7.5625   -0.4917    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3750   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542    0.3333    0.0000 F   0  0  0  0  0  0           0  0  0
    9.2042    0.3375    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3750   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2500   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -4.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
  3  1  2  0     0  0
  4  6  2  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9 14  1  0     0  0
 10  2  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13 22  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  1  0     0  0
 17  2  1  0     0  0
 18  2  1  0     0  0
 19  6  1  0     0  0
 20 10  1  0     0  0
 21 10  1  0     0  0
 22 19  2  0     0  0
 23  8  2  0     0  0
 24 26  1  0     0  0
 25 24  2  0     0  0
 26 16  2  0     0  0
 27 11  2  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
  7 11  1  0     0  0
 29 27  1  0     0  0
 13  5  2  0     0  0
 25 14  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.65757731917779

><pIC50 value against TTDS00350>
6.43179827593301

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   13.9194   -5.7208    0.0000 N   0  0
   13.9182   -6.5482    0.0000 C   0  0
   14.6331   -6.9610    0.0000 N   0  0
   14.6313   -5.3080    0.0000 C   0  0
   15.3466   -5.7172    0.0000 C   0  0
   15.3469   -6.5482    0.0000 C   0  0
   16.1374   -6.8048    0.0000 N   0  0
   16.6257   -6.1323    0.0000 N   0  0
   16.1369   -5.4602    0.0000 C   0  0
   16.5471   -4.7470    0.0000 C   0  0
   17.3732   -4.7467    0.0000 C   0  0
   17.7842   -4.0323    0.0000 C   0  0
   17.3703   -3.3177    0.0000 C   0  0
   16.5410   -3.3219    0.0000 C   0  0
   16.1337   -4.0369    0.0000 C   0  0
   14.6288   -4.4830    0.0000 N   0  0
   17.7804   -2.6018    0.0000 O   0  0
   16.3925   -7.5894    0.0000 C   0  0
   15.8406   -8.2026    0.0000 C   0  0
   17.1995   -7.7607    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
M  END

><pIC50 value against TTDS00247>
7.1249387366083

><pIC50 value against TTDS00350>
5.76955107862173

$$$$

  CDK    9/16/09,10:7

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.2991   -8.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3003   -8.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5881   -9.2563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5901   -7.6047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -8.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8721   -8.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0818   -9.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939   -8.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -7.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8310   -6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -6.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -6.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1311   -5.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5939   -6.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8264   -9.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797  -10.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275  -11.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3218  -11.4541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685  -10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210  -10.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9633   -5.8495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696  -12.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2640  -12.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118  -13.1972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7105  -11.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652  -13.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063  -13.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.52287874528034

><pIC50 value against TTDS00350>
6.92081875395237

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.4848  -14.9916    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4859  -15.8190    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7711  -16.2319    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7729  -14.5789    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0575  -14.9880    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0568  -15.8148    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3415  -16.2258    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3736  -15.8110    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3688  -14.9811    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3471  -14.5738    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0896  -16.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8025  -15.8055    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5157  -16.2197    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2281  -15.8051    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2254  -14.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5043  -14.5697    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7948  -14.9866    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9377  -14.5630    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6543  -14.9718    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.7692  -17.0569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1972  -14.5795    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1961  -13.7534    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9098  -13.3411    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6252  -13.7538    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6223  -14.5831    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9080  -14.9916    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4813  -13.3414    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -5.3352  -14.9983    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9334  -13.7380    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6565  -15.7967    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3690  -16.2054    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0837  -15.7927    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0814  -14.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3643  -14.5535    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 12 13  2  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 18 29  2  0     0  0
 19 30  1  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 19 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.44369749923271

><pIC50 value against TTDS00350>
8.76955107862173

$$$$

          11280715522D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
   12.1331  -15.8613    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3331  -15.6446    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8798  -16.3385    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3997  -16.9841    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1742  -16.6891    0.0000 N   0  0  3  0  0  0           0  0  0
   10.0558  -16.3794    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6793  -17.1135    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8550  -17.1515    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4785  -17.8848    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9261  -18.5789    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7542  -18.5351    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1269  -17.8015    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8612  -17.1373    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8144  -17.9621    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5043  -18.4131    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2414  -18.0405    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2843  -17.2124    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5937  -16.7650    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0395  -14.8736    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1840  -17.7804    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5505  -19.3134    0.0000 I   0  0  0  0  0  0           0  0  0
   14.9327  -18.4908    0.0000 I   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
  1  2  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  5 13  1  0     0  0
  8  9  1  0     0  0
  2 19  2  0     0  0
  4  5  1  0     0  0
  4 20  2  0     0  0
  9 10  2  0     0  0
 10 21  1  0     0  0
  5  1  1  0     0  0
 16 22  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00350>
6.09691001300806

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.9594   -0.9582    0.0000 C   0  0
   -3.9605   -1.7855    0.0000 C   0  0
   -3.2458   -2.1983    0.0000 C   0  0
   -2.5294   -1.7850    0.0000 C   0  0
   -2.5322   -0.9546    0.0000 C   0  0
   -3.2476   -0.5454    0.0000 C   0  0
   -1.8143   -2.1964    0.0000 N   0  0
   -1.1006   -1.7827    0.0000 C   0  0
   -0.3890   -2.1946    0.0000 N   0  0
   -0.3966   -0.5446    0.0000 C   0  0
   -1.1069   -0.9599    0.0000 N   0  0
    0.3235   -0.9558    0.0000 C   0  0
    0.3224   -1.7813    0.0000 C   0  0
    1.0356   -2.1932    0.0000 N   0  0
    1.7503   -1.7807    0.0000 C   0  0
    1.7474   -0.9521    0.0000 C   0  0
    1.0337   -0.5439    0.0000 C   0  0
    1.0354   -3.0181    0.0000 C   0  0
    2.4655   -2.1921    0.0000 O   0  0
    2.4553   -0.5382    0.0000 C   0  0
    3.1716   -0.9497    0.0000 C   0  0
    3.8839   -0.5351    0.0000 C   0  0
    3.8811    0.2907    0.0000 C   0  0
    3.1602    0.7001    0.0000 C   0  0
    2.4508    0.2833    0.0000 C   0  0
    1.7337    0.6910    0.0000 Cl  0  0
    3.1739   -1.7746    0.0000 Cl  0  0
   -4.6752   -2.1974    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  2 28  1  0
M  END

><pIC50 value against TTDS00247>
7.36653154442041

><pIC50 value against TTDS00350>
8.58502665202918

$$$$

  SciTegic07061118172D

 30 34  0  0  0  0            999 V2000
   13.9086  -22.0369    0.0000 N   0  0
   13.9074  -22.8637    0.0000 C   0  0
   14.6217  -23.2763    0.0000 C   0  0
   14.6199  -21.6245    0.0000 C   0  0
   15.3346  -22.0333    0.0000 C   0  0
   15.3349  -22.8637    0.0000 N   0  0
   16.1248  -23.1201    0.0000 C   0  0
   16.6127  -22.4481    0.0000 N   0  0
   16.1243  -21.7765    0.0000 C   0  0
   16.3818  -23.9080    0.0000 C   0  0  2  0  0  0
   14.6174  -20.8002    0.0000 N   0  0
   16.3827  -20.9930    0.0000 C   0  0
   17.1640  -20.7417    0.0000 N   0  0
   15.8964  -20.3238    0.0000 C   0  0
   16.3840  -19.6584    0.0000 C   0  0
   17.1668  -19.9167    0.0000 C   0  0
   17.7798  -19.3685    0.0000 C   0  0
   17.6114  -18.5618    0.0000 C   0  0
   16.8244  -18.3062    0.0000 C   0  0
   16.2147  -18.8562    0.0000 C   0  0
   15.8248  -24.5204    0.0000 C   0  0
   16.0788  -25.3054    0.0000 C   0  0
   16.8890  -25.4809    0.0000 C   0  0  2  0  0  0
   17.4449  -24.8650    0.0000 C   0  0
   17.1905  -24.0735    0.0000 C   0  0
   17.1417  -26.2656    0.0000 C   0  0
   16.5886  -26.8768    0.0000 N   0  0
   16.8413  -27.6614    0.0000 C   0  0
   16.2882  -28.2727    0.0000 C   0  0
   17.6472  -27.8349    0.0000 O   0  0
 15 14  1  0
 14 12  2  0
  1  2  1  0
  5  4  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  5  2  0
 19 20  2  0
 20 15  1  0
 10 21  1  0
  4  1  2  0
 10  7  1  1
  5  6  1  0
  4 11  1  0
 10 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9 12  1  0
 23 26  1  6
 12 13  1  0
 26 27  1  0
  2  3  2  0
 27 28  1  0
  3  6  1  0
 28 29  1  0
 13 16  1  0
 28 30  2  0
M  END

><pIC50 value against TTDS00247>
5.27572413039921

><pIC50 value against TTDS00350>
5.70774392864352

$$$$

          03140815512D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -3.6512   -2.5378    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0619   -3.2562    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6468   -3.9679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8172   -3.9647    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4085   -3.2410    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8303   -2.5303    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4253   -1.8116    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3998   -4.6764    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -1.5837   -3.2321    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1635   -3.9420    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3385   -3.9332    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5683   -4.6610    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1518   -4.5944    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9336   -4.3310    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9247   -3.5060    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1374   -3.2597    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6063   -4.8085    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3203   -4.3953    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0338   -4.8099    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7474   -4.3974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7470   -3.5716    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0272   -3.1599    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3165   -3.5749    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4621   -4.8096    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4580   -5.6338    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1685   -6.0459    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8853   -5.6366    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8868   -4.8106    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1717   -4.3940    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5984   -6.0514    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3142   -5.6412    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0234   -2.3349    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0273   -6.0561    0.0000 F   0  0  0  0  0  0           0  0  0
 16 11  2  0     0  0
  4  8  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  5  9  1  0     0  0
 18 19  2  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  5  6  2  0     0  0
 20 24  1  0     0  0
 24 25  1  0     0  0
 10 12  2  0     0  0
 11 13  1  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
  6  7  1  0     0  0
 24 29  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
  3  4  2  0     0  0
 27 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 22 32  1  0     0  0
 15 16  1  0     0  0
 31 33  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.45593195564972

><pIC50 value against TTDS00350>
8.04095860767891

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
   16.1184  -26.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1172  -27.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8283  -28.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8263  -26.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5427  -26.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5432  -27.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3324  -27.8763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8195  -27.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3315  -26.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5827  -25.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3889  -25.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6428  -24.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0915  -24.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2831  -24.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0329  -25.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8225  -25.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5874  -28.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1049  -29.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5899  -29.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3746  -29.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3745  -28.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4477  -24.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00350>
8

$$$$

  SciTegic01161211242D

 32 35  0  0  0  0            999 V2000
   -2.3473  -19.4250    0.0000 C   0  0
   -2.3484  -20.2523    0.0000 C   0  0
   -1.6336  -20.6652    0.0000 C   0  0
   -0.9172  -20.2519    0.0000 C   0  0
   -0.9200  -19.4213    0.0000 C   0  0
   -1.6354  -19.0122    0.0000 C   0  0
   -0.2020  -20.6632    0.0000 N   0  0
    0.5118  -20.2496    0.0000 C   0  0
    1.2235  -20.6614    0.0000 N   0  0
    1.2159  -19.0114    0.0000 C   0  0
    0.5055  -19.4267    0.0000 N   0  0
    1.9360  -19.4226    0.0000 C   0  0
    1.9349  -20.2482    0.0000 C   0  0
    2.6482  -20.6601    0.0000 N   0  0
    3.3630  -20.2476    0.0000 C   0  0
    3.3601  -19.4189    0.0000 C   0  0
    2.6463  -19.0107    0.0000 C   0  0
    2.6480  -21.4851    0.0000 C   0  0
    4.0782  -20.6589    0.0000 O   0  0
    4.0680  -19.0050    0.0000 C   0  0
    4.7844  -19.4164    0.0000 C   0  0
    5.4968  -19.0019    0.0000 C   0  0
    5.4940  -18.1760    0.0000 C   0  0
    4.7730  -17.7664    0.0000 C   0  0
    4.0635  -18.1833    0.0000 C   0  0
    3.3464  -17.7756    0.0000 Cl  0  0
    4.7867  -20.2414    0.0000 Cl  0  0
   -3.0618  -19.0126    0.0000 N   0  0
   -3.7762  -19.4253    0.0000 C   0  0
   -4.4908  -19.0130    0.0000 C   0  0
   -3.7760  -20.2503    0.0000 O   0  0
   -5.2051  -19.4256    0.0000 Cl  0  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 29 31  2  0
 14 15  1  0
 30 32  1  0
M  END

><pIC50 value against TTDS00247>
6.36351210364663

><pIC50 value against TTDS00350>
8.11918640771921

$$$$

          08180812482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   15.5194   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5182   -4.4773    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2331   -4.8902    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9495   -4.4769    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9466   -3.6463    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2313   -3.2372    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6596   -3.2311    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3756   -3.6409    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6564   -2.4061    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0543   -3.1715    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8305   -3.4476    0.0000 S   0  0  0  0  0  0           0  0  0
   20.3307   -2.7915    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8612   -2.1130    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0710   -2.3499    0.0000 N   0  0  0  0  0  0           0  0  0
   21.1554   -2.8105    0.0000 S   0  0  0  0  0  0           0  0  0
   21.5843   -2.1057    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4091   -2.1247    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8006   -2.8477    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6246   -2.8670    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0543   -2.1617    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6540   -1.4355    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8313   -1.4197    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8034   -4.8893    0.0000 F   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  2 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.33348201944512

><pIC50 value against TTDS00350>
7.15490195998574

$$$$

  SciTegic01311317052D

 27 30  0  0  0  0            999 V2000
   11.5486    1.9167    0.0000 N   0  0
   11.5474    1.0893    0.0000 C   0  0
   12.2622    0.6765    0.0000 N   0  0
   12.2604    2.3295    0.0000 C   0  0
   13.7671    2.1790    0.0000 C   0  0
   12.9758    1.9203    0.0000 C   0  0
   12.9784    1.0872    0.0000 C   0  0
   13.7730    0.8339    0.0000 N   0  0
   14.2575    1.5108    0.0000 N   0  0
   14.1910    0.1226    0.0000 C   0  0
   15.0160    0.1290    0.0000 C   0  0
   15.4340   -0.5823    0.0000 Cl  0  0
   15.4230    0.8466    0.0000 C   0  0
   16.2487    0.8496    0.0000 C   0  0
   16.6556    1.5664    0.0000 C   0  0
   16.2376    2.2786    0.0000 C   0  0
   15.4083    2.2696    0.0000 C   0  0
   15.0052    1.5523    0.0000 C   0  0
   12.2580    3.1545    0.0000 N   0  0
   11.5423    3.5648    0.0000 C   0  0
   10.8290    3.1502    0.0000 C   0  0
   10.1135    3.5635    0.0000 C   0  0
    9.4008    3.1495    0.0000 C   0  0
    9.4028    2.3237    0.0000 C   0  0
   10.1235    1.9135    0.0000 C   0  0
   10.8333    2.3298    0.0000 C   0  0
    8.6853    3.5603    0.0000 F   0  0
 11 13  1  0
  3  7  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  6  4  2  0
 15 16  2  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
  4 19  1  0
  9  5  2  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
  6  7  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  2  3  1  0
 23 27  1  0
M  END

><pIC50 value against TTDS00247>
7.09151498112135

><pIC50 value against TTDS00350>
7.39794000867204

$$$$

  SciTegic01161211243D

 38 42  0  0  0  0            999 V2000
   -3.7098  -23.4364    0.0000 N   0  0
   -3.7110  -24.2641    0.0000 C   0  0
   -2.9981  -24.6771    0.0000 N   0  0
   -3.0001  -23.0237    0.0000 C   0  0
   -2.2818  -23.4325    0.0000 C   0  0
   -2.2766  -24.2641    0.0000 C   0  0
   -1.4841  -24.5163    0.0000 N   0  0
   -0.9993  -23.8404    0.0000 C   0  0
   -1.4925  -23.1706    0.0000 N   0  0
   -1.1061  -25.2497    0.0000 C   0  0
   -0.2821  -25.2895    0.0000 C   0  0
    0.0955  -26.0231    0.0000 C   0  0
   -0.3522  -26.7145    0.0000 C   0  0
    0.0246  -27.4476    0.0000 C   0  0
    0.8496  -27.4879    0.0000 C   0  0
    1.2962  -26.7892    0.0000 C   0  0
    0.9169  -26.0588    0.0000 C   0  0
   -1.1762  -26.6733    0.0000 C   0  0
    2.1205  -26.8260    0.0000 N   0  0
    2.5646  -26.1306    0.0000 C   0  0
    3.3888  -26.1676    0.0000 C   0  0
    2.1844  -25.3984    0.0000 O   0  0
    3.7663  -26.8996    0.0000 C   0  0
    4.5897  -26.9368    0.0000 C   0  0
    5.0347  -26.2410    0.0000 C   0  0
    4.6502  -25.5061    0.0000 C   0  0
    3.8279  -25.4725    0.0000 C   0  0
    4.9694  -27.6692    0.0000 C   0  0
    5.2997  -28.4177    0.0000 F   0  0
    5.7135  -27.3127    0.0000 F   0  0
    4.2286  -28.0326    0.0000 F   0  0
   -3.0039  -22.1986    0.0000 N   0  0
   -3.7203  -21.7894    0.0000 C   0  0
   -3.7241  -20.9659    0.0000 C   0  0
   -4.4396  -20.5568    0.0000 C   0  0
   -5.1533  -20.9728    0.0000 N   0  0
   -5.1468  -21.8021    0.0000 C   0  0
   -4.4306  -22.2075    0.0000 C   0  0
 13 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  7 10  1  0
 20 22  2  0
  5  6  1  0
 21 23  2  0
 10 11  2  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 21  1  0
 12 13  2  0
 24 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  1  2  2  0
 28 31  1  0
 14 15  2  0
  4 32  1  0
  5  4  2  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
  6  7  1  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 17 12  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 38 33  1  0
M  END

><pIC50 value against TTDS00247>
5.32790214206428

><pIC50 value against TTDS00350>
5.00436480540245

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.4950   -7.7182    0.0000 N   0  0
    6.4939   -8.5461    0.0000 C   0  0
    7.2092   -8.9593    0.0000 N   0  0
    7.2074   -7.3051    0.0000 C   0  0
    7.9233   -7.7145    0.0000 C   0  0
    7.9235   -8.5462    0.0000 C   0  0
    8.7166   -8.8007    0.0000 N   0  0
    9.2032   -8.1300    0.0000 N   0  0
    8.7142   -7.4573    0.0000 C   0  0
    9.1246   -6.7436    0.0000 C   0  0
    9.9513   -6.7433    0.0000 C   0  0
    9.1185   -5.3175    0.0000 C   0  0
    8.7109   -6.0330    0.0000 C   0  0
    7.2049   -6.4794    0.0000 N   0  0
    9.1383   -9.5105    0.0000 C   0  0
    8.7345  -10.2306    0.0000 C   0  0
    9.9638   -9.5002    0.0000 C   0  0
    9.9486   -5.3142    0.0000 C   0  0
   10.3592   -6.0294    0.0000 C   0  0
   11.1664   -5.8599    0.0000 N   0  0
   11.2545   -5.0398    0.0000 N   0  0
   10.5019   -4.7026    0.0000 C   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
M  END

><pIC50 value against TTDS00247>
7.16115090926274

><pIC50 value against TTDS00350>
6.95860731484177

$$$$

  SciTegic01091216402D

 28 31  0  0  0  0            999 V2000
   18.5277  -13.6041    0.0000 N   0  0
   18.5266  -14.4315    0.0000 C   0  0
   19.2414  -14.8444    0.0000 N   0  0
   19.2396  -13.1914    0.0000 C   0  0
   19.9550  -13.6005    0.0000 C   0  0
   19.9552  -14.4269    0.0000 C   0  0
   20.7419  -14.6813    0.0000 N   0  0
   21.2270  -14.0133    0.0000 N   0  0
   20.7409  -13.3449    0.0000 C   0  0
   19.2371  -12.3664    0.0000 N   0  0
   19.9504  -11.9517    0.0000 C   0  0
   21.1542  -15.3958    0.0000 C   0  0
   21.9792  -15.3961    0.0000 C   0  0
   22.3915  -16.1106    0.0000 C   0  0
   22.3919  -14.6817    0.0000 C   0  0
   23.2141  -14.6859    0.0000 C   0  0
   23.6267  -13.9724    0.0000 C   0  0
   23.2143  -13.2568    0.0000 C   0  0
   22.3851  -13.2593    0.0000 C   0  0
   21.9762  -13.9734    0.0000 C   0  0
   17.8118  -14.8434    0.0000 S   0  0
   17.0976  -14.4304    0.0000 C   0  0
   20.6639  -12.3645    0.0000 C   0  0
   21.3767  -11.9506    0.0000 C   0  0
   21.3747  -11.1247    0.0000 C   0  0
   20.6539  -10.7145    0.0000 C   0  0
   19.9441  -11.1308    0.0000 C   0  0
   20.6486   -9.8895    0.0000 Br  0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 13 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
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  2 21  1  0
  4 10  1  0
 21 22  1  0
  5  6  1  0
 11 23  2  0
 10 11  1  0
 23 24  1  0
 24 25  2  0
  7 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 11  1  0
 12 13  1  0
 26 28  1  0
M  END

><pIC50 value against TTDS00247>
7.74472749489669

><pIC50 value against TTDS00350>
5.97061622231479

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -4.9306   -9.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9318  -10.3732    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2169  -10.7860    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5005  -10.3727    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5034   -9.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2187   -9.1330    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7904   -9.1270    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0744   -9.5368    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7936   -8.3020    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3957   -9.0673    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6195   -9.3434    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.1193   -8.6873    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5888   -8.0088    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.3790   -8.2457    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7054   -8.7063    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1343   -8.0015    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9591   -8.0205    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3506   -8.7435    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1746   -8.7629    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6043   -8.0576    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2040   -7.3313    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3813   -7.3155    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6303   -6.6250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -5.6466  -10.7851    0.0000 Cl  0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 21 23  1  0     0  0
  5  6  2  0     0  0
  2 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.70996538863748

><pIC50 value against TTDS00350>
7.13667713987954

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    0.0611  -12.4583    0.0000 N   0  0
    0.0599  -13.2857    0.0000 C   0  0
    0.7747  -13.6985    0.0000 N   0  0
    0.7729  -12.0455    0.0000 C   0  0
    1.4883  -12.4547    0.0000 C   0  0
    1.4886  -13.2857    0.0000 C   0  0
    2.2791  -13.5415    0.0000 N   0  0
    2.7674  -12.8698    0.0000 N   0  0
    2.2786  -12.1977    0.0000 C   0  0
    2.6887  -11.4845    0.0000 C   0  0
    3.5149  -11.4842    0.0000 C   0  0
    3.9259  -10.7698    0.0000 C   0  0
    3.5119  -10.0552    0.0000 C   0  0
    2.6827  -10.0594    0.0000 C   0  0
    2.2754  -10.7744    0.0000 C   0  0
    0.7705  -11.2205    0.0000 N   0  0
    3.9221   -9.3393    0.0000 Cl  0  0
    4.7509  -10.7686    0.0000 O   0  0
    2.6796  -14.2628    0.0000 C   0  0  2  0  0  0
    3.5045  -14.2766    0.0000 C   0  0
    2.2552  -14.9703    0.0000 C   0  0
    3.9050  -14.9978    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  6
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00247>
6.54668165995296

><pIC50 value against TTDS00350>
6.15801519540989

$$$$

          11280714552D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    6.7250   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0125   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1417    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4167    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8500    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625    0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8 16  2  0     0  0
  9  4  2  0     0  0
 10 13  2  0     0  0
 11  5  1  0     0  0
 12 11  3  0     0  0
 13  7  1  0     0  0
 14 22  1  0     0  0
 15  6  2  0     0  0
 16  5  1  0     0  0
 17 10  1  0     0  0
 18  6  1  0     0  0
 19 18  2  0     0  0
 20 15  1  0     0  0
 21 27  1  0     0  0
 22 28  1  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
 29 20  1  0     0  0
 30 14  1  0     0  0
 31 18  1  0     0  0
 32 24  1  0     0  0
 33 29  1  0     0  0
  4  8  1  0     0  0
  9 10  1  0     0  0
 20 25  2  0     0  0
 21 14  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.61978875828839

><pIC50 value against TTDS00350>
8.08092190762393

$$$$

  CDK    9/16/09,9:50

 31 35  0  0  0  0  0  0  0  0999 V2000
   11.4717  -18.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4717  -19.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1838  -19.8390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1838  -18.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8959  -18.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8958  -19.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6814  -19.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1671  -19.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6815  -18.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9363  -20.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7434  -20.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9982  -21.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1838  -17.3638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4433  -22.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6976  -22.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5055  -22.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8983  -16.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6116  -17.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3257  -16.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3261  -16.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6065  -15.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8955  -16.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0400  -15.7168    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7512  -15.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4566  -16.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6230  -15.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8012  -21.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0614  -22.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8809  -22.3646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1273  -21.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4599  -21.1072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 12 14  2  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.70333480973847

><pIC50 value against TTDS00350>
7.77728352885242

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    8.6361   -5.8500    0.0000 N   0  0
    8.6349   -6.6773    0.0000 C   0  0
    9.3497   -7.0902    0.0000 N   0  0
    9.3479   -5.4372    0.0000 C   0  0
   10.0633   -5.8463    0.0000 C   0  0
   10.0636   -6.6774    0.0000 C   0  0
   10.8541   -6.9332    0.0000 N   0  0
   11.3424   -6.2615    0.0000 N   0  0
   10.8536   -5.5893    0.0000 C   0  0
   11.2637   -4.8762    0.0000 C   0  0
   12.0899   -4.8759    0.0000 C   0  0
   12.5009   -4.1615    0.0000 C   0  0
   12.0869   -3.4468    0.0000 C   0  0
   11.2577   -3.4511    0.0000 C   0  0
   10.8504   -4.1661    0.0000 C   0  0
    9.3455   -4.6122    0.0000 N   0  0
   12.4971   -2.7310    0.0000 F   0  0
   13.3259   -4.1603    0.0000 O   0  0
   11.2546   -7.6545    0.0000 C   0  0
   12.0795   -7.6682    0.0000 C   0  0
   10.8302   -8.3619    0.0000 C   0  0
   13.7394   -4.8741    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 18 22  1  0
M  END

><pIC50 value against TTDS00247>
7.0087739243075

><pIC50 value against TTDS00350>
6.25336580106242

$$$$

          11280715392D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    1.9292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7167   -3.6000    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2167   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9750   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -4.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4917   -5.9500    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5125   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -5.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -8.1292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4250   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417   -0.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -9.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -7.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -8.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -9.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3917   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792  -10.0417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 12  1  0     0  0
 10  4  1  0     0  0
 11 16  1  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14 10  1  0     0  0
 15  8  2  0     0  0
 16 14  1  0     0  0
 17 13  1  0     0  0
 18  7  1  0     0  0
 19 15  1  0     0  0
 20 26  1  0     0  0
 21  8  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 21  2  0     0  0
 25 29  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
 28 20  1  0     0  0
 29 28  1  0     0  0
 30 22  1  0     0  0
 31 25  1  0     0  0
  3  5  2  0     0  0
  7  9  2  0     0  0
 11 17  1  0     0  0
 27 19  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.82390874094432

><pIC50 value against TTDS00350>
6.58502665202918

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
    7.0569   -1.1750    0.0000 C   0  0
    7.0557   -2.0023    0.0000 C   0  0
    7.7706   -2.4152    0.0000 C   0  0
    8.4870   -2.0019    0.0000 C   0  0
    8.4841   -1.1713    0.0000 C   0  0
    7.7688   -0.7622    0.0000 C   0  0
    9.2021   -2.4132    0.0000 N   0  0
    9.9159   -1.9996    0.0000 C   0  0
   10.6277   -2.4114    0.0000 N   0  0
   10.6200   -0.7614    0.0000 C   0  0
    9.9097   -1.1767    0.0000 N   0  0
   11.3402   -1.1726    0.0000 C   0  0
   11.3391   -1.9982    0.0000 C   0  0
   12.0524   -2.4101    0.0000 N   0  0
   12.7672   -1.9976    0.0000 C   0  0
   12.7643   -1.1689    0.0000 C   0  0
   12.0504   -0.7607    0.0000 C   0  0
   12.0522   -3.2351    0.0000 C   0  0
   13.4823   -2.4089    0.0000 O   0  0
   13.4722   -0.7550    0.0000 C   0  0
   14.1885   -1.1664    0.0000 C   0  0
   14.9009   -0.7519    0.0000 C   0  0
   14.8982    0.0740    0.0000 C   0  0
   14.1771    0.4836    0.0000 C   0  0
   13.4677    0.0667    0.0000 C   0  0
   12.7505    0.4744    0.0000 Cl  0  0
   14.1908   -1.9914    0.0000 Cl  0  0
    6.3423   -0.7626    0.0000 F   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
7.17848647159523

><pIC50 value against TTDS00350>
7.67778070526608

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.3431   -7.2416    0.0000 C   0  0
   -3.3443   -8.0690    0.0000 C   0  0
   -2.6294   -8.4819    0.0000 C   0  0
   -1.9130   -8.0685    0.0000 C   0  0
   -1.9159   -7.2380    0.0000 C   0  0
   -2.6312   -6.8289    0.0000 C   0  0
   -1.1979   -8.4799    0.0000 N   0  0
   -0.4841   -8.0663    0.0000 C   0  0
    0.2277   -8.4781    0.0000 N   0  0
    0.2200   -6.8281    0.0000 C   0  0
   -0.4903   -7.2434    0.0000 N   0  0
    0.9402   -7.2393    0.0000 C   0  0
    0.9391   -8.0648    0.0000 C   0  0
    1.6524   -8.4768    0.0000 N   0  0
    2.3672   -8.0643    0.0000 C   0  0
    2.3643   -7.2356    0.0000 C   0  0
    1.6504   -6.8274    0.0000 C   0  0
    1.6522   -9.3018    0.0000 C   0  0
    3.0823   -8.4756    0.0000 O   0  0
    3.0722   -6.8216    0.0000 C   0  0
    3.7885   -7.2331    0.0000 C   0  0
    4.5009   -6.8186    0.0000 C   0  0
    4.4982   -5.9927    0.0000 C   0  0
    3.7771   -5.5831    0.0000 C   0  0
    3.0677   -6.0000    0.0000 C   0  0
    2.3505   -5.5922    0.0000 Cl  0  0
    3.7908   -8.0581    0.0000 Cl  0  0
   -4.0577   -6.8293    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
6.30803489723264

><pIC50 value against TTDS00350>
7.52287874528034

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    0.9902  -12.4208    0.0000 N   0  0
    0.9891  -13.2482    0.0000 C   0  0
    1.7039  -13.6610    0.0000 N   0  0
    1.7021  -12.0080    0.0000 C   0  0
    2.4175  -12.4172    0.0000 C   0  0
    2.4177  -13.2482    0.0000 C   0  0
    3.2090  -13.5031    0.0000 N   0  0
    3.6965  -12.8323    0.0000 N   0  0
    3.2078  -12.1602    0.0000 C   0  0
    3.6179  -11.4470    0.0000 C   0  0
    4.4440  -11.4467    0.0000 C   0  0
    4.8550  -10.7323    0.0000 C   0  0
    4.4411  -10.0177    0.0000 C   0  0
    3.6118  -10.0219    0.0000 C   0  0
    3.2045  -10.7369    0.0000 C   0  0
    1.6996  -11.1830    0.0000 N   0  0
    5.6800  -10.7311    0.0000 O   0  0
    4.8513   -9.3018    0.0000 O   0  0
    5.6762   -9.2991    0.0000 C   0  0
    6.0936  -11.4450    0.0000 C   0  0
    3.6204  -14.2182    0.0000 C   0  0
    3.2068  -14.9320    0.0000 C   0  0
    4.4454  -14.2195    0.0000 C   0  0
    6.9186  -11.4438    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 20 24  1  0
M  END

><pIC50 value against TTDS00247>
5.69897000433602

><pIC50 value against TTDS00350>
5.22184874961636

$$$$

  SciTegic01161211252D

 36 39  0  0  0  0            999 V2000
    7.0498   -1.7538    0.0000 C   0  0
    7.7667   -1.3483    0.0000 N   0  0
   -1.5138   -3.3263    0.0000 C   0  0
   -1.5223   -4.1574    0.0000 N   0  0
   -0.8129   -4.5720    0.0000 C   0  0
   -0.0995   -4.1695    0.0000 C   0  0
   -0.0911   -3.3413    0.0000 N   0  0
   -0.7948   -2.9202    0.0000 C   0  0
   -2.2393   -4.5629    0.0000 C   0  0
    0.6299   -2.9399    0.0000 C   0  0
    1.3352   -3.3604    0.0000 C   0  0
    2.0562   -2.9591    0.0000 C   0  0
    2.7656   -3.3796    0.0000 C   0  0
    3.4866   -2.9741    0.0000 C   0  0
    4.1938   -3.3915    0.0000 C   0  0
    4.2009   -1.7453    0.0000 C   0  0
    3.4851   -2.1640    0.0000 C   0  0
    2.7757   -1.7394    0.0000 O   0  0
    2.0535   -2.1437    0.0000 C   0  0
    4.9169   -2.1618    0.0000 C   0  0
    4.9107   -2.9833    0.0000 C   0  0
    5.6184   -3.3945    0.0000 N   0  0
    6.3289   -2.9930    0.0000 C   0  0
    6.3288   -2.1553    0.0000 C   0  0
    5.6194   -1.7552    0.0000 C   0  0
    6.3449   -0.5281    0.0000 C   0  0
    7.0526   -0.9513    0.0000 C   0  0
    7.7732   -0.5466    0.0000 C   0  0
    7.7814    0.2789    0.0000 C   0  0
    7.0700    0.6995    0.0000 C   0  0
    6.3521    0.2886    0.0000 C   0  0
    5.6428    0.7092    0.0000 Cl  0  0
    8.4826   -0.9670    0.0000 O   0  0
    9.2004   -0.5652    0.0000 C   0  0
    8.5024    0.6802    0.0000 Cl  0  0
    5.6245   -0.9302    0.0000 N   0  0
  1  2  3  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 20 16  1  0
 16 17  2  0
 17 14  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 24  1  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 29 35  1  0
 25 36  1  0
 36 26  1  0
M  END

><pIC50 value against TTDS00247>
8.67778070526608

><pIC50 value against TTDS00350>
9.39794000867204

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   -5.7473  -25.3583    0.0000 N   0  0
   -5.7484  -26.1857    0.0000 C   0  0
   -5.0336  -26.5985    0.0000 N   0  0
   -5.0354  -24.9455    0.0000 C   0  0
   -4.3200  -25.3547    0.0000 C   0  0
   -4.3198  -26.1857    0.0000 C   0  0
   -3.5293  -26.4415    0.0000 N   0  0
   -3.0410  -25.7698    0.0000 N   0  0
   -3.5297  -25.0977    0.0000 C   0  0
   -3.1196  -24.3845    0.0000 C   0  0
   -2.2935  -24.3842    0.0000 C   0  0
   -1.8825  -23.6698    0.0000 C   0  0
   -2.2964  -22.9552    0.0000 C   0  0
   -3.1257  -22.9594    0.0000 C   0  0
   -3.5330  -23.6744    0.0000 C   0  0
   -5.0379  -24.1205    0.0000 N   0  0
   -1.8862  -22.2393    0.0000 Cl  0  0
   -1.0575  -23.6686    0.0000 O   0  0
   -3.1288  -27.1628    0.0000 C   0  0
   -2.3039  -27.1766    0.0000 C   0  0
   -1.8290  -27.8507    0.0000 C   0  0
   -1.0402  -27.6089    0.0000 N   0  0
   -1.0264  -26.7840    0.0000 C   0  0
   -1.8067  -26.5161    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END

><pIC50 value against TTDS00247>
7.60205999132796

><pIC50 value against TTDS00350>
7.08618614761628

$$$$

  SciTegic01311317052D

 30 33  0  0  0  0            999 V2000
    7.4829  -14.2356    0.0000 N   0  0
    7.4817  -15.0632    0.0000 C   0  0
    8.1946  -15.4761    0.0000 N   0  0
    8.1926  -13.8229    0.0000 C   0  0
    6.7666  -15.4747    0.0000 S   0  0
    8.1887  -12.9979    0.0000 N   0  0
    9.7015  -15.3184    0.0000 N   0  0
   10.1894  -14.6461    0.0000 N   0  0
    9.7007  -13.9743    0.0000 C   0  0
    8.9108  -14.2316    0.0000 C   0  0
    8.9113  -15.0623    0.0000 C   0  0
   10.1061  -16.0277    0.0000 C   0  0
   10.9311  -16.0321    0.0000 C   0  0
   11.3473  -15.3197    0.0000 C   0  0
   11.3399  -16.7487    0.0000 Cl  0  0
   12.1711  -15.3261    0.0000 C   0  0
   12.5874  -14.6146    0.0000 C   0  0
   12.1785  -13.8971    0.0000 C   0  0
   11.3493  -13.8954    0.0000 C   0  0
   10.9368  -14.6074    0.0000 C   0  0
    6.0527  -15.0611    0.0000 C   0  0
    7.4724  -12.5887    0.0000 C   0  0
    7.4685  -11.7637    0.0000 C   0  0
    6.7522  -11.3546    0.0000 C   0  0
    6.7519  -10.5301    0.0000 C   0  0
    6.0364  -10.1210    0.0000 C   0  0
    5.3229  -10.5369    0.0000 C   0  0
    5.3294  -11.3662    0.0000 C   0  0
    6.0455  -11.7715    0.0000 C   0  0
   12.5938  -13.1842    0.0000 Cl  0  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  1  0
 11  7  1  0
 23 24  1  0
  2  5  1  0
 24 25  2  0
  7 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  4  6  1  0
 28 29  2  0
 29 24  1  0
 13 14  1  0
 18 30  1  0
M  END

><pIC50 value against TTDS00247>
5.55284196865778

><pIC50 value against TTDS00350>
6.95860731484177

$$$$

          11280715482D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    5.0042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -2.0250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8625   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1417   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -4.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -4.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.8875   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000   -0.3667    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8667   -0.3625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    0.7125   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8667   -2.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7125   -2.8500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -4.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4458   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1583   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8833   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  2  0     0  0
  6  2  1  0     0  0
  7  2  2  0     0  0
  8 23  2  0     0  0
  9  7  1  0     0  0
 10  4  2  0     0  0
 11  9  1  0     0  0
 12 13  2  0     0  0
 13  4  1  0     0  0
 14  5  1  0     0  0
 15 14  3  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18  6  2  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21  9  2  0     0  0
 22 11  2  0     0  0
 23  5  1  0     0  0
 24 31  1  0     0  0
 25 35  1  0     0  0
 26 13  1  0     0  0
 27 16  1  0     0  0
 28 19  1  0     0  0
 29 17  1  0     0  0
 30 20  1  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 34  1  0     0  0
 36 33  1  0     0  0
 37 29  1  0     0  0
 38 30  1  0     0  0
  6  8  1  0     0  0
 11 18  1  0     0  0
 17 16  2  0     0  0
 22 19  1  0     0  0
 36 25  1  0     0  0
M  END

><pIC50 value against TTDS00247>
9.33724216831843

><pIC50 value against TTDS00350>
6.30980391997149

$$$$

          11280715522D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
   -0.5684   -4.6410    0.0000 S   0  0  0  0  0  0           0  0  0
    0.0948   -4.1496    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1676   -3.3670    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9930   -3.3747    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2406   -4.1620    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8818   -4.3972    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4897   -3.8395    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2766   -4.0871    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4524   -4.8932    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2386   -5.1409    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8474   -4.5829    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6649   -3.7740    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8790   -3.5300    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0228   -4.4243    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6410   -3.8780    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4232   -4.1403    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4771   -3.0695    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0412   -3.5971    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8227   -3.8588    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9868   -4.6681    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3641   -5.2153    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5850   -4.9507    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9648   -5.4948    0.0000 I   0  0  0  0  0  0           0  0  0
  1  2  1  0     0  0
 11 12  1  0     0  0
  2  6  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  5 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  2  0     0  0
  3  4  1  0     0  0
 16 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  5  1  1  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.69897000433602

><pIC50 value against TTDS00350>
5.88605664769316

$$$$

  SciTegic01311317052D

 29 32  0  0  0  0            999 V2000
    6.0071  -23.2692    0.0000 N   0  0
    6.0058  -24.0968    0.0000 C   0  0
    6.7188  -24.5098    0.0000 N   0  0
    6.7168  -22.8565    0.0000 C   0  0
    5.2908  -24.5083    0.0000 S   0  0
    6.7129  -22.0315    0.0000 N   0  0
    8.2258  -24.3520    0.0000 N   0  0
    8.7136  -23.6797    0.0000 N   0  0
    8.2248  -23.0080    0.0000 C   0  0
    7.4349  -23.2653    0.0000 C   0  0
    7.4355  -24.0960    0.0000 C   0  0
    8.6303  -25.0613    0.0000 C   0  0
    9.4553  -25.0657    0.0000 C   0  0
    9.8715  -24.3534    0.0000 C   0  0
    9.8640  -25.7823    0.0000 Cl  0  0
   10.6954  -24.3597    0.0000 C   0  0
   11.1115  -23.6483    0.0000 C   0  0
   10.7028  -22.9307    0.0000 C   0  0
    9.8735  -22.9290    0.0000 C   0  0
    9.4610  -23.6410    0.0000 C   0  0
    4.5769  -24.0947    0.0000 C   0  0
    5.9966  -21.6223    0.0000 C   0  0
    5.9927  -20.7973    0.0000 C   0  0
    6.7063  -20.3866    0.0000 C   0  0
    6.7028  -19.5624    0.0000 C   0  0
    5.9859  -19.1524    0.0000 C   0  0
    5.2710  -19.5727    0.0000 C   0  0
    5.2780  -20.3955    0.0000 C   0  0
    4.5677  -20.8151    0.0000 Cl  0  0
 13 14  1  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
  2  5  1  0
 24 25  1  0
  7 12  1  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  4  6  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00247>
5.50863830616573

><pIC50 value against TTDS00350>
7.05060999335509

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    6.5819  -11.3125    0.0000 N   0  0
    6.5807  -12.1398    0.0000 C   0  0
    7.2956  -12.5527    0.0000 N   0  0
    7.2937  -10.8997    0.0000 C   0  0
    8.0091  -11.3088    0.0000 C   0  0
    8.0094  -12.1399    0.0000 C   0  0
    8.7999  -12.3957    0.0000 N   0  0
    9.2882  -11.7240    0.0000 N   0  0
    8.7994  -11.0518    0.0000 C   0  0
    9.2096  -10.3387    0.0000 C   0  0
   10.0357  -10.3384    0.0000 C   0  0
   10.4467   -9.6240    0.0000 C   0  0
   10.0328   -8.9093    0.0000 C   0  0
    9.2035   -8.9136    0.0000 C   0  0
    8.7962   -9.6286    0.0000 C   0  0
    7.2913  -10.0747    0.0000 N   0  0
    9.2004  -13.1170    0.0000 C   0  0
   10.0253  -13.1307    0.0000 C   0  0
   11.2717   -9.6228    0.0000 O   0  0
   10.4429   -8.1935    0.0000 O   0  0
   11.2679   -8.1908    0.0000 C   0  0
    8.7760  -13.8244    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 17 22  1  0
M  END

><pIC50 value against TTDS00247>
7.76955107862173

><pIC50 value against TTDS00350>
7.04575749056067

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   15.8777   -8.1166    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8766   -8.9440    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5914   -9.3569    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3078   -8.9435    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3050   -8.1130    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5896   -7.7039    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0179   -7.6978    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7339   -8.1076    0.0000 N   0  0  0  0  0  0           0  0  0
   18.0148   -6.8728    0.0000 O   0  0  0  0  0  0           0  0  0
   19.4126   -7.6381    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1888   -7.9142    0.0000 S   0  0  0  0  0  0           0  0  0
   20.6890   -7.2581    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2195   -6.5797    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4293   -6.8166    0.0000 N   0  0  0  0  0  0           0  0  0
   21.5138   -7.2771    0.0000 S   0  0  0  0  0  0           0  0  0
   21.9426   -6.5723    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7674   -6.5913    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1589   -7.3144    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9829   -7.3337    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4126   -6.6284    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0123   -5.9022    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1896   -5.8864    0.0000 C   0  0  0  0  0  0           0  0  0
   25.2374   -6.6463    0.0000 Br  0  0  0  0  0  0           0  0  0
   15.1618   -9.3559    0.0000 F   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 20 23  1  0     0  0
  5  6  2  0     0  0
  2 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.65560772631489

><pIC50 value against TTDS00350>
7.05060999335509

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.5177  -11.0658    0.0000 N   0  0
   -5.5189  -11.8931    0.0000 C   0  0
   -4.8040  -12.3060    0.0000 N   0  0
   -4.8058  -10.6531    0.0000 C   0  0
   -4.0906  -11.0622    0.0000 C   0  0
   -4.0903  -11.8931    0.0000 C   0  0
   -3.2999  -12.1497    0.0000 N   0  0
   -2.8116  -11.4773    0.0000 N   0  0
   -3.3004  -10.8052    0.0000 C   0  0
   -2.8902  -10.0921    0.0000 C   0  0
   -2.0641  -10.0919    0.0000 C   0  0
   -1.6532   -9.3774    0.0000 C   0  0
   -2.0670   -8.6629    0.0000 C   0  0
   -2.8963   -8.6672    0.0000 C   0  0
   -3.3036   -9.3821    0.0000 C   0  0
   -4.8083   -9.8282    0.0000 N   0  0
   -1.6570   -7.9471    0.0000 Br  0  0
   -0.8282   -9.3762    0.0000 O   0  0
   -3.0448  -12.9343    0.0000 C   0  0
   -3.5299  -13.6059    0.0000 C   0  0
   -3.0449  -14.2732    0.0000 C   0  0
   -2.2603  -14.0180    0.0000 C   0  0
   -2.2607  -13.1931    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
M  END

><pIC50 value against TTDS00247>
7.95860731484177

><pIC50 value against TTDS00350>
7.34678748622466

$$$$

  CDK    9/16/09,9:59

 26 28  0  0  0  0  0  0  0  0999 V2000
    5.4806    3.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012    2.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2273    1.9867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5483    0.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5674   -0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921   -0.4905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    1.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    0.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0001   -0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7937   -0.2866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588    0.3959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7530    1.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2088   -0.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7989   -1.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2140   -2.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739   -1.7186    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.8011   -3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155   -3.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0414   -3.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4511   -3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343   -2.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -0.5244    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3953    1.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    3.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  9  2  0  0  0  0 
  8  7  2  0  0  0  0 
  7  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  8  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7  3  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.44369749923271

><pIC50 value against TTDS00350>
6.60205999132796

$$$$

          11280715002D 1   1.00000     0.00000     0

 27 29  0     0  0            999 V2000
    0.6125   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7000   -1.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0292   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    0.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1458    0.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8875    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    0.5583    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7042    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4625    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -3.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9750   -0.6000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -4.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -0.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    1.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7250    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  1  2  0     0  0
  6  7  1  0     0  0
  7 11  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12 16  2  0     0  0
 13  6  2  0     0  0
 14 15  2  0     0  0
 15  5  1  0     0  0
 16  8  1  0     0  0
 17 22  1  0     0  0
 18  6  1  0     0  0
 19  8  2  0     0  0
 20 25  2  0     0  0
 21 17  2  0     0  0
 22 10  2  0     0  0
 23 18  1  0     0  0
 24 26  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 24  1  0     0  0
  3 14  1  0     0  0
 21 11  1  0     0  0
 20 12  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.43179827593301

><pIC50 value against TTDS00350>
6.69897000433602

$$$$

          11280715282D 1   1.00000     0.00000     0

 44 44  0     1  0            999 V2000
    5.4042   -5.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000  -10.1167    0.0000 P   0  0  3  0  0  0           0  0  0
    4.6875   -6.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0292   -6.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417   -5.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3750   -6.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2667   -6.5125    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6750   -4.5417    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6167   -6.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8542   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6167   -9.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167   -9.5750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6125   -3.5875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1417   -5.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1667   -7.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -5.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7375  -10.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9250  -10.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0375   -6.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0375   -8.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -7.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -8.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -8.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7500   -7.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -7.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2542   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9250   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6542    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3917   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  7  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  5  1  0     0  0
 13 23  1  0     0  0
 14  2  2  0     0  0
 15  1  2  0     0  0
 16  5  2  0     0  0
 17  4  2  0     0  0
  8 18  1  6     0  0
 19 11  2  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
  7 22  1  6     0  0
 23 28  2  0     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 24  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
  9 29  1  6     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 11  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 30  1  0     0  0
 36 31  1  0     0  0
 37 39  1  0     0  0
 38 40  1  0     0  0
 39 42  1  0     0  0
 40 41  1  0     0  0
 41 36  1  0     0  0
 42 35  1  0     0  0
 43 37  1  0     0  0
 44 38  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.45593195564972

><pIC50 value against TTDS00350>
5.22184874961636

$$$$

  CDK    9/16/09,9:50

 34 37  0  0  0  0  0  0  0  0999 V2000
    7.8750   -1.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870   -2.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2990   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2990   -1.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0846   -2.2230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5702   -1.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0847   -0.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395   -3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1464   -3.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4013   -3.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    0.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8464   -4.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1007   -5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9084   -5.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3015    0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0148    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7287    0.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292    1.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2987    1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4431    1.7469    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    2.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8595    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0261    2.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2042   -4.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4643   -4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0399   -4.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7520   -3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    0.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8674   -0.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4340    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0170    3.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 28  1  0  0  0  0 
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.39794000867204

><pIC50 value against TTDS00350>
7.7619538968712

$$$$

          11280715002D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.7417   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6917    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    0.2458    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1667   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -0.0542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0083   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750    1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3333   -3.9792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5875   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042    1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -3.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -3.8292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 10  1  0     0  0
  6  3  2  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  6  1  0     0  0
 10 12  2  0     0  0
 11  2  2  0     0  0
 12 13  1  0     0  0
 13  7  1  0     0  0
 14 18  2  0     0  0
 15 19  2  0     0  0
 16 17  2  0     0  0
 17  8  1  0     0  0
 18  4  1  0     0  0
 19  9  1  0     0  0
 20  4  2  0     0  0
 21 26  1  0     0  0
 22  9  2  0     0  0
 23 28  2  0     0  0
 24 27  2  0     0  0
 25 21  2  0     0  0
 26 13  2  0     0  0
 27 20  1  0     0  0
 28 22  1  0     0  0
  6 16  1  0     0  0
 25 10  1  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.04575749056067

><pIC50 value against TTDS00350>
6.82390874094432

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.5277  -24.8916    0.0000 N   0  0
    6.5266  -25.7190    0.0000 C   0  0
    7.2414  -26.1319    0.0000 N   0  0
    7.2396  -24.4789    0.0000 C   0  0
    7.9550  -24.8880    0.0000 C   0  0
    7.9552  -25.7190    0.0000 C   0  0
    8.7457  -25.9756    0.0000 N   0  0
    9.2340  -25.3031    0.0000 N   0  0
    8.7453  -24.6310    0.0000 C   0  0
    9.1554  -23.9178    0.0000 C   0  0
    9.9815  -23.9176    0.0000 C   0  0
   10.3925  -23.2031    0.0000 C   0  0
    9.9786  -22.4885    0.0000 C   0  0
    9.1493  -22.4928    0.0000 C   0  0
    8.7420  -23.2078    0.0000 C   0  0
    7.2371  -23.6539    0.0000 N   0  0
   10.3888  -21.7727    0.0000 F   0  0
   11.2175  -23.2019    0.0000 O   0  0
    9.0003  -26.7643    0.0000 C   0  0  1  0  0  0
    8.5156  -27.4319    0.0000 C   0  0
    9.0007  -28.0992    0.0000 C   0  0
    9.7853  -27.8440    0.0000 N   0  0
    9.7850  -27.0191    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDS00247>
7.82390874094432

><pIC50 value against TTDS00350>
7.14266750356873

$$$$

          08180812482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
   -5.0723  -18.3166    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0734  -19.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3586  -19.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6422  -19.1435    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.9352  -17.0728    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5374  -17.8381    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7612  -18.1142    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.2610  -17.4581    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7305  -16.7797    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.5207  -17.0166    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5638  -17.4771    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9926  -16.7723    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8174  -16.7913    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2089  -17.5144    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0329  -17.5337    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4626  -16.8284    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0623  -16.1022    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2396  -16.0864    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2874  -16.8463    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6843  -17.5695    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7882  -19.5559    0.0000 Cl  0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
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 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 20 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
  2 25  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.70114692359029

><pIC50 value against TTDS00350>
6.72353819582676

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   13.2060   -6.3121    0.0000 N   0  0
   13.2048   -7.1393    0.0000 C   0  0
   13.9197   -7.5522    0.0000 N   0  0
   13.9178   -5.8993    0.0000 C   0  0
   14.6331   -6.3084    0.0000 C   0  0
   14.6334   -7.1394    0.0000 C   0  0
   15.4258   -7.3938    0.0000 N   0  0
   15.9121   -6.7235    0.0000 N   0  0
   15.4234   -6.0514    0.0000 C   0  0
   15.8335   -5.3383    0.0000 C   0  0
   16.6596   -5.3380    0.0000 C   0  0
   15.8274   -3.9133    0.0000 C   0  0
   15.4202   -4.6283    0.0000 C   0  0
   13.9154   -5.0744    0.0000 N   0  0
   16.6554   -3.9086    0.0000 C   0  0
   17.0671   -4.6247    0.0000 C   0  0
   17.8913   -4.6251    0.0000 C   0  0
   18.3047   -3.9102    0.0000 C   0  0
   17.8879   -3.1934    0.0000 C   0  0
   17.0650   -3.1965    0.0000 N   0  0
   15.8472   -8.1030    0.0000 C   0  0
   15.4437   -8.8225    0.0000 C   0  0
   16.6721   -8.0927    0.0000 C   0  0
   18.2979   -2.4775    0.0000 N   0  0
   19.1228   -2.4747    0.0000 N   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  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
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00247>
6.09691001300806

><pIC50 value against TTDS00350>
5.52287874528034

$$$$

  SciTegic10241210162D

 23 26  0  0  0  0            999 V2000
    4.8813  -15.5223    0.0000 N   0  0
    4.8801  -16.3488    0.0000 C   0  0
    5.5942  -16.7613    0.0000 N   0  0
    5.5924  -15.1099    0.0000 C   0  0
    6.3071  -15.5186    0.0000 C   0  0
    6.3074  -16.3489    0.0000 C   0  0
    7.0971  -16.6053    0.0000 N   0  0
    7.5850  -15.9334    0.0000 N   0  0
    7.0967  -15.2619    0.0000 C   0  0
    5.5900  -14.2857    0.0000 N   0  0
    7.3520  -17.3890    0.0000 C   0  0
    6.8007  -18.0017    0.0000 C   0  0
    8.1582  -17.5601    0.0000 C   0  0
    7.3509  -14.4794    0.0000 C   0  0
    8.1584  -14.3089    0.0000 C   0  0
    8.4129  -13.5258    0.0000 C   0  0
    6.8005  -13.8705    0.0000 C   0  0
    7.0512  -13.0876    0.0000 C   0  0
    7.8587  -12.9129    0.0000 C   0  0
    7.9421  -12.0909    0.0000 N   0  0
    7.1860  -11.7575    0.0000 C   0  0
    6.6355  -12.3736    0.0000 C   0  0
    8.6543  -11.6761    0.0000 C   0  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
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 16 19  2  0
  6  7  1  0
 18 17  2  0
 17 14  1  0
  9 14  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
  5  6  1  0
 20 23  1  0
M  END

><pIC50 value against TTDS00247>
6.80410034759077

><pIC50 value against TTDS00350>
6.16115090926275

$$$$

  CDK    9/16/09,9:59

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.7868  -19.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4892  -18.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275  -21.5138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4465  -22.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1712  -22.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8542  -21.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792  -22.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728  -22.5324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380  -21.8499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322  -21.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8531  -23.9644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.0947  -26.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9206  -26.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3303  -25.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9135  -24.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420  -22.7702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180  -22.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094  -19.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2145  -18.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1065  -20.2591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  8  2  0  0  0  0 
  7  6  2  0  0  0  0 
  6  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  7  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 16 17  1  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 14  1  0  0  0  0 
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 21 22  1  0  0  0  0 
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 18 24  1  0  0  0  0 
  2 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
  6 26  1  0  0  0  0 
 26 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.8153085691824

><pIC50 value against TTDS00350>
6.4089353929735

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
    2.2969    0.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    0.9692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2969    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    3.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    2.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5824    3.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5824    4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 22  2  0  0  0  0
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 25 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
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 31 36  2  0  0  0  0
 32 33  2  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 36 35  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
5.10790539730952

><pIC50 value against TTDS00350>
7

$$$$

  CDK    9/16/09,9:50

 31 35  0  0  0  0  0  0  0  0999 V2000
   -3.8503   -1.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -2.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4262   -2.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6405   -2.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1549   -1.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -1.1658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5786   -3.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3237   -4.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -0.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6243   -5.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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 
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 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 12 14  2  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.76955107862173

><pIC50 value against TTDS00350>
8.62708799702989

$$$$

  CDK    9/16/09,9:59

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.4473   -5.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4679   -6.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1940   -6.5091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5150   -7.7638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5340   -8.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2587   -8.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2166   -7.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417   -7.7254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9667   -8.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7603   -8.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2255   -8.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7197   -7.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1754   -9.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7656  -10.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1807  -10.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9406  -10.2144    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   13.7678  -11.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1822  -12.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0081  -12.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4178  -11.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0010  -10.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8295   -9.0202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055   -8.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1512   -4.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  9  2  0  0  0  0 
  8  7  2  0  0  0  0 
  7  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  8  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7  3  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.59345981956605

><pIC50 value against TTDS00350>
6.05551732784983

$$$$

  SciTegic01161211252D

 38 44  0  0  0  0            999 V2000
    8.2452  -10.5059    0.0000 N   0  0
    8.2155  -11.3283    0.0000 C   0  0
    7.5071  -11.7426    0.0000 C   0  0
    7.5050  -12.5701    0.0000 C   0  0
    8.2188  -12.9846    0.0000 C   0  0
    8.9388  -12.5692    0.0000 C   0  0
    8.9336  -11.7405    0.0000 C   0  0
    8.2184  -13.8057    0.0000 C   0  0
    7.5024  -14.2154    0.0000 C   0  0
    7.4969  -15.0372    0.0000 C   0  0
    8.2091  -15.4547    0.0000 N   0  0
    8.9335  -14.2175    0.0000 N   0  0
    8.9258  -15.0412    0.0000 C   0  0
    9.7120  -15.2997    0.0000 C   0  0
   10.1983  -14.6344    0.0000 C   0  0
    9.7196  -13.9641    0.0000 N   0  0
   11.0222  -14.6386    0.0000 C   0  0
   11.4330  -15.3571    0.0000 C   0  0
   12.2548  -15.3654    0.0000 C   0  0
   12.6721  -14.6518    0.0000 N   0  0
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   11.4380  -13.9297    0.0000 C   0  0
   10.1081  -16.0194    0.0000 C   0  0
    9.6848  -16.7298    0.0000 C   0  0
   10.0911  -17.4473    0.0000 C   0  0
   10.9156  -17.4562    0.0000 C   0  0
   11.3357  -16.7424    0.0000 C   0  0
   10.9300  -16.0252    0.0000 C   0  0
    9.6701  -18.1615    0.0000 O   0  0
    8.9777  -10.1166    0.0000 C   0  0
    9.0059   -9.2958    0.0000 C   0  0  1  0  0  0
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    7.5434  -10.0719    0.0000 C   0  0  2  0  0  0
    8.0982   -9.2885    0.0000 C   0  0
    6.8140  -10.4574    0.0000 H   0  0
    9.7328   -8.9110    0.0000 H   0  0
    8.3411   -8.0297    0.0000 C   0  0
  1  2  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  2  2  0
  2  3  1  0
  8  9  2  0
  8 12  1  0
  9 10  1  0
 10 11  2  0
 11 13  1  0
  5  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 12  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 15 17  1  0
 23 24  2  0
 24 25  1  0
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 26 27  1  0
 27 28  2  0
 28 23  1  0
 14 23  1  0
 25 29  1  0
  1 30  1  0
  1 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 31 35  1  0
 34 36  1  1
 31 37  1  1
 32 38  1  0
M  END

><pIC50 value against TTDS00247>
6.17069622716897

><pIC50 value against TTDS00350>
6.24949160514865

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1758   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
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 14 30  1  0  0  0  0
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 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
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 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
9.39794000867204

><pIC50 value against TTDS00350>
9.09691001300806

$$$$

  SciTegic01311317052D

 29 32  0  0  0  0            999 V2000
    8.4591  -31.5603    0.0000 N   0  0
    8.4579  -32.3879    0.0000 C   0  0
    9.1708  -32.8009    0.0000 N   0  0
    9.1688  -31.1476    0.0000 C   0  0
    7.7428  -32.7994    0.0000 S   0  0
    9.1650  -30.3226    0.0000 N   0  0
   10.6778  -32.6431    0.0000 N   0  0
   11.1656  -31.9708    0.0000 N   0  0
   10.6769  -31.2991    0.0000 C   0  0
    9.8870  -31.5564    0.0000 C   0  0
    9.8875  -32.3871    0.0000 C   0  0
   11.0823  -33.3524    0.0000 C   0  0
   11.9073  -33.3568    0.0000 C   0  0
   12.3236  -32.6445    0.0000 C   0  0
   12.3161  -34.0734    0.0000 Cl  0  0
   13.1473  -32.6508    0.0000 C   0  0
   13.5636  -31.9394    0.0000 C   0  0
   13.1547  -31.2218    0.0000 C   0  0
   12.3255  -31.2201    0.0000 C   0  0
   11.9131  -31.9321    0.0000 C   0  0
    7.0289  -32.3858    0.0000 C   0  0
    8.4486  -29.9134    0.0000 C   0  0
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    9.1584  -28.6777    0.0000 C   0  0
    9.1548  -27.8535    0.0000 C   0  0
    8.4379  -27.4435    0.0000 C   0  0
    7.7230  -27.8638    0.0000 C   0  0
    7.7300  -28.6866    0.0000 C   0  0
    8.4329  -26.6185    0.0000 F   0  0
 13 14  1  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
  2  5  1  0
 24 25  1  0
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 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  4  6  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00247>
5.33724216831843

><pIC50 value against TTDS00350>
7

$$$$

  SciTegic08041117222D

 32 36  0  0  0  0            999 V2000
    8.9986   -7.9500    0.0000 N   0  0
    8.9974   -8.7773    0.0000 C   0  0
    9.7122   -9.1902    0.0000 N   0  0
    9.7104   -7.5372    0.0000 C   0  0
   10.4258   -7.9463    0.0000 C   0  0
   10.4261   -8.7774    0.0000 C   0  0
   11.2166   -9.0330    0.0000 N   0  0
   11.7049   -8.3615    0.0000 N   0  0
   11.2161   -7.6893    0.0000 C   0  0
    9.7080   -6.7122    0.0000 N   0  0
   11.6433   -9.7391    0.0000 C   0  0
   12.4681   -9.7225    0.0000 C   0  0
   12.8662   -8.9999    0.0000 C   0  0
   13.6949   -8.9868    0.0000 C   0  0
   13.6697   -7.5598    0.0000 C   0  0
   12.8439   -7.5744    0.0000 C   0  0
   14.0930   -8.2683    0.0000 C   0  0
   12.4413   -8.2975    0.0000 C   0  0
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   12.8949  -10.4286    0.0000 Cl  0  0
   10.4212   -6.2976    0.0000 C   0  0
   11.1348   -6.7103    0.0000 C   0  0
   11.8475   -6.2964    0.0000 C   0  0
   11.8455   -5.4705    0.0000 C   0  0
   11.1248   -5.0603    0.0000 C   0  0
   10.4150   -5.4766    0.0000 C   0  0
   12.5630   -6.7071    0.0000 Cl  0  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 13 18  1  0
 14 17  1  0
 17 15  2  0
 16 18  2  0
  8  9  2  0
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 19 20  1  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 12 25  1  0
 11 12  1  0
 10 26  1  0
  2  3  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
 13 14  2  0
 28 29  2  0
  3  6  2  0
 29 30  1  0
 15 16  1  0
 30 31  2  0
 31 26  1  0
  1  2  2  0
 28 32  1  0
M  END

><pIC50 value against TTDS00247>
5.11918640771921

><pIC50 value against TTDS00350>
6.4089353929735

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2300  -17.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9409  -18.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6563  -17.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6568  -18.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4470  -18.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348  -18.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4461  -17.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5051  -16.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2072  -15.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3976  -15.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472  -16.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350  -16.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7023  -19.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492  -20.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4014  -20.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2070  -21.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601  -20.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5077  -19.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5654  -15.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591  -21.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2647  -22.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168  -22.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8199  -14.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.6

><pIC50 value against TTDS00350>
5.98716277529483

$$$$

          11280715002D 1   1.00000     0.00000     0

 38 39  0     1  0            999 V2000
    9.9792   -4.9167    0.0000 P   0  0  3  0  0  0           0  0  0
    9.9792   -5.9625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2792   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -9.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3792   -9.0792    0.0000 C   0  0  1  0  0  0           0  0  0
    9.0792   -9.6042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4750   -9.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8792   -9.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9792   -8.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792  -10.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -6.3500    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9667   -6.9667    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9792   -3.8792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0167   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6750   -9.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6792   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792  -10.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792  -11.1625    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6792  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4792  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792  -11.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792  -11.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4792  -12.7167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792  -12.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  7  1  0     0  0
  5  3  1  0     0  0
  6 15  1  1     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13  4  2  0     0  0
 14  3  2  0     0  0
 15 23  1  0     0  0
 16  2  1  0     0  0
 17  2  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 10  2  0     0  0
 21  9  1  0     0  0
 22  9  2  0     0  0
 23 25  2  0     0  0
 24 21  2  0     0  0
 25 22  1  0     0  0
 26 12  1  0     0  0
 27 26  1  0     0  0
  7 28  1  6     0  0
 29 10  1  0     0  0
 30 12  1  0     0  0
 31 32  1  0     0  0
 32 27  1  0     0  0
 33 31  1  0     0  0
 34 31  1  0     0  0
 35 28  1  0     0  0
 36 33  1  0     0  0
 37 34  1  0     0  0
 38 37  1  0     0  0
 23 24  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.13667713987954

><pIC50 value against TTDS00350>
5.79588001734407

$$$$

  CDK    9/16/09,9:59

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.1993  -13.7698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183  -14.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430  -14.9922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009  -13.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6260  -13.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6510  -14.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446  -14.7884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098  -14.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4040  -13.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597  -15.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4498  -16.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650  -16.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249  -16.2203    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4521  -17.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665  -18.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6924  -18.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1021  -17.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853  -16.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138  -15.0262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898  -14.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8783  -12.5151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5801  -12.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5596  -11.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358  -10.8671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311  -11.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1501  -12.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1084  -19.0658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 16 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.47886191629596

><pIC50 value against TTDS00350>
6.01322826573375

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 20  1  0     0  0
 18 17  1  0     0  0
 19 14  1  0     0  0
 20 15  2  0     0  0
 21 16  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.30980391997149

><pIC50 value against TTDS00350>
5.44369749923271

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -5.2389  -22.9291    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2401  -23.7565    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5253  -24.1694    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8088  -23.7560    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8117  -22.9255    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5271  -22.5164    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0988  -22.5103    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3828  -22.9201    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1019  -21.6853    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7041  -22.4506    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9278  -22.7267    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4277  -22.0706    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8971  -21.3922    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6874  -21.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3971  -22.0896    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8260  -21.3848    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6507  -21.4038    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0423  -22.1269    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8663  -22.1462    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2960  -21.4409    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8956  -20.7147    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0729  -20.6989    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3220  -20.0084    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.9534  -24.1684    0.0000 Cl  0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 21 23  1  0     0  0
  5  6  2  0     0  0
  2 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.19382002601611

><pIC50 value against TTDS00350>
6.66354026615147

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   14.9527   -6.1458    0.0000 N   0  0
   14.9516   -6.9732    0.0000 C   0  0
   15.6664   -7.3860    0.0000 N   0  0
   15.6646   -5.7330    0.0000 C   0  0
   16.3800   -6.1422    0.0000 C   0  0
   16.3802   -6.9732    0.0000 C   0  0
   17.1707   -7.2290    0.0000 N   0  0
   17.6590   -6.5573    0.0000 N   0  0
   17.1703   -5.8852    0.0000 C   0  0
   17.5804   -5.1720    0.0000 C   0  0
   18.4065   -5.1717    0.0000 C   0  0
   18.8175   -4.4573    0.0000 C   0  0
   18.4036   -3.7427    0.0000 C   0  0
   17.5743   -3.7469    0.0000 C   0  0
   17.1670   -4.4619    0.0000 C   0  0
   15.6621   -4.9080    0.0000 N   0  0
   18.8138   -3.0268    0.0000 Cl  0  0
   19.6425   -4.4561    0.0000 O   0  0
   17.5712   -7.9503    0.0000 C   0  0
   18.3961   -7.9641    0.0000 C   0  0
   17.1469   -8.6578    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00247>
8.39794000867204

><pIC50 value against TTDS00350>
8.25963731050576

$$$$

          11280714552D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.9500   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9417   -1.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6500   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2375   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -3.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3667   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5250   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3500    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -3.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6417   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0750   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0750   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500   -5.1292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6667   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6667   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9250    0.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.7792    0.2375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.3792   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -2.2542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7875   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5000   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 20  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 13  2  0     0  0
 12 17  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  3  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 22  1  0     0  0
 20  6  1  0     0  0
 21 12  1  0     0  0
 22 23  1  0     0  0
 23 26  1  0     0  0
 24 13  1  0     0  0
 25 16  1  0     0  0
 26 21  1  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 31  1  0     0  0
 30 19  1  0     0  0
 31 32  1  0     0  0
 32 23  1  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
  5  8  1  0     0  0
 18 16  2  0     0  0
 10 12  1  0     0  0
 19 29  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.04575749056067

><pIC50 value against TTDS00350>
8.33724216831843

$$$$

  CDK    9/16/09,9:59

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.6622   -2.2808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6604   -3.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3769   -3.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3806   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0891   -2.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0891   -3.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8745   -3.3620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564   -2.7003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8756   -2.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1271   -4.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9341   -4.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4868   -3.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1882   -5.1109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.2906   -3.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8468   -3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5893   -2.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7905   -2.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2361   -2.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9391   -3.5290    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2192   -3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387   -1.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788   -1.0425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0891    0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0926   -0.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8076   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5230   -0.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5258    0.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8055    0.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2462   -1.0505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 16 21  1  0  0  0  0 
  4 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 22 24  1  0  0  0  0 
 23 24  2  0  0  0  0 
 26 29  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.67778070526608

><pIC50 value against TTDS00350>
6.65757731917779

$$$$

  SciTegic01161211242D

 37 40  0  0  0  0            999 V2000
   10.2402   -0.8708    0.0000 C   0  0
   10.2391   -1.6982    0.0000 C   0  0
   10.9539   -2.1110    0.0000 C   0  0
   10.9521   -0.4580    0.0000 C   0  0
   11.6675   -0.8672    0.0000 C   0  0
   11.6682   -1.6940    0.0000 C   0  0
   12.3835   -2.1050    0.0000 N   0  0
   13.0986   -1.6902    0.0000 C   0  0
   13.0938   -0.8602    0.0000 N   0  0
   12.3779   -0.4530    0.0000 C   0  0
   12.3735    0.3720    0.0000 N   0  0
   13.0858    0.7883    0.0000 C   0  0
    9.5257   -0.4585    0.0000 N   0  0
    8.8113   -0.8705    0.0000 C   0  0
    8.0290   -0.6087    0.0000 C   0  0  2  0  0  0
    8.8115   -1.6961    0.0000 O   0  0
    7.7794    0.1814    0.0000 C   0  0
    6.9544    0.1887    0.0000 C   0  0
    6.6925   -0.5937    0.0000 C   0  0
    7.3557   -1.0844    0.0000 N   0  0
    7.3467   -1.9093    0.0000 C   0  0
    6.6277   -2.3140    0.0000 C   0  0
    8.0566   -2.3296    0.0000 O   0  0
    5.9178   -1.8937    0.0000 C   0  0
    9.5243   -2.1101    0.0000 O   0  0
    9.5236   -2.9351    0.0000 C   0  0
   13.7978    0.3761    0.0000 C   0  0
   14.5096    0.7917    0.0000 C   0  0
   14.5057    1.6176    0.0000 C   0  0
   13.7840    2.0261    0.0000 C   0  0
   13.0752    1.6082    0.0000 C   0  0
    8.8088   -3.3470    0.0000 C   0  0
    8.8082   -4.1720    0.0000 O   0  0
    8.0934   -4.5840    0.0000 C   0  0
   15.2261    0.3827    0.0000 Cl  0  0
   13.7994   -0.4489    0.0000 F   0  0
   15.2174    2.0348    0.0000 F   0  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
  5  4  2  0
 29 37  1  0
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDS00350>
7

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    8.0027   -5.5500    0.0000 N   0  0
    8.0016   -6.3773    0.0000 C   0  0
    8.7164   -6.7902    0.0000 N   0  0
    8.7146   -5.1372    0.0000 C   0  0
    9.4300   -5.5463    0.0000 C   0  0
    9.4302   -6.3774    0.0000 C   0  0
   10.2215   -6.6323    0.0000 N   0  0
   10.7090   -5.9615    0.0000 N   0  0
   10.2203   -5.2893    0.0000 C   0  0
   10.6304   -4.5762    0.0000 C   0  0
   11.4565   -4.5759    0.0000 C   0  0
   11.8675   -3.8615    0.0000 C   0  0
   11.4536   -3.1468    0.0000 C   0  0
   10.6243   -3.1511    0.0000 C   0  0
   10.2170   -3.8661    0.0000 C   0  0
    8.7121   -4.3122    0.0000 N   0  0
   10.6329   -7.3474    0.0000 C   0  0
   10.2193   -8.0612    0.0000 C   0  0
   11.4579   -7.3486    0.0000 C   0  0
   11.8638   -2.4310    0.0000 C   0  0
   12.6887   -2.4283    0.0000 C   0  0
   13.5124   -2.4220    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  3  0
M  END

><pIC50 value against TTDS00247>
6.05060999335509

><pIC50 value against TTDS00350>
5.10237290870956

$$$$

  CDK    9/16/09,9:59

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.2486  -14.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279  -15.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019  -15.4341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1808  -16.6888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1618  -17.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4371  -17.9113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793  -16.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541  -16.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291  -17.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355  -17.7074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4703  -17.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762  -16.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5204  -18.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303  -19.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152  -19.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553  -19.1394    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9280  -20.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136  -21.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3123  -21.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220  -20.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3052  -19.8420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8663  -17.9452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5903  -17.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446  -13.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5653  -12.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  9  2  0  0  0  0 
  8  7  2  0  0  0  0 
  7  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  8  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7  3  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.09151498112135

><pIC50 value against TTDS00350>
6.49485002168009

$$$$

  SciTegic01161211242D

 31 34  0  0  0  0            999 V2000
    8.3486  -14.5958    0.0000 C   0  0
    8.3474  -15.4232    0.0000 C   0  0
    9.0622  -15.8360    0.0000 C   0  0
    9.7787  -15.4227    0.0000 C   0  0
    9.7758  -14.5922    0.0000 C   0  0
    9.0604  -14.1830    0.0000 C   0  0
   10.4938  -15.8341    0.0000 N   0  0
   11.2076  -15.4204    0.0000 C   0  0
   11.9194  -15.8323    0.0000 N   0  0
   11.9117  -14.1822    0.0000 C   0  0
   11.2013  -14.5975    0.0000 N   0  0
   12.6319  -14.5934    0.0000 C   0  0
   12.6308  -15.4190    0.0000 C   0  0
   13.3440  -15.8309    0.0000 N   0  0
   14.0589  -15.4184    0.0000 C   0  0
   14.0560  -14.5897    0.0000 C   0  0
   13.3421  -14.1815    0.0000 C   0  0
   13.3439  -16.6559    0.0000 C   0  0
   14.7740  -15.8298    0.0000 O   0  0
   14.7638  -14.1758    0.0000 C   0  0
   15.4802  -14.5873    0.0000 C   0  0
   16.1926  -14.1727    0.0000 C   0  0
   16.1899  -13.3468    0.0000 C   0  0
   15.4688  -12.9373    0.0000 C   0  0
   14.7594  -13.3542    0.0000 C   0  0
   14.0422  -12.9464    0.0000 Cl  0  0
   15.4825  -15.4123    0.0000 Cl  0  0
    7.6326  -15.8351    0.0000 N   0  0
    6.9185  -15.4220    0.0000 C   0  0
    6.2037  -15.8340    0.0000 C   0  0
    6.9191  -14.5970    0.0000 O   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  2 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 29 31  2  0
M  END

><pIC50 value against TTDS00247>
6.82390874094432

><pIC50 value against TTDS00350>
8.30102999566398

$$$$

  CDK    9/16/09,9:50

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.5500   -9.3667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500  -10.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620  -10.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   -8.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740   -9.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9740  -10.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7596  -10.4480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2452   -9.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7597   -9.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0145  -11.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8214  -11.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0763  -12.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   -8.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5214  -12.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757  -13.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834  -13.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9765   -7.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6898   -8.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4037   -7.7174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4042   -6.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847   -6.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737   -6.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1181   -6.4781    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.8292   -6.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5345   -7.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011   -5.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792  -12.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1393  -13.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7149  -12.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4270  -11.7387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361  -10.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1211  -10.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1229   -9.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4086   -8.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -9.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976  -10.2012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4124  -10.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
 16 28  1  0  0  0  0 
 34 35  2  0  0  0  0 
 27 12  1  0  0  0  0 
 35 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.33724216831843

><pIC50 value against TTDS00350>
9.30102999566398

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
   -5.8181   -5.4000    0.0000 N   0  0
   -5.8193   -6.2273    0.0000 C   0  0
   -5.1044   -6.6402    0.0000 N   0  0
   -5.1062   -4.9872    0.0000 C   0  0
   -4.3909   -5.3963    0.0000 C   0  0
   -4.3906   -6.2274    0.0000 C   0  0
   -3.6001   -6.4840    0.0000 N   0  0
   -3.1118   -5.8115    0.0000 N   0  0
   -3.6006   -5.1393    0.0000 C   0  0
   -3.1904   -4.4262    0.0000 C   0  0
   -2.3643   -4.4259    0.0000 C   0  0
   -1.9533   -3.7115    0.0000 C   0  0
   -2.3672   -2.9968    0.0000 C   0  0
   -3.1965   -3.0011    0.0000 C   0  0
   -3.6038   -3.7161    0.0000 C   0  0
   -5.1087   -4.1622    0.0000 N   0  0
   -3.3450   -7.2685    0.0000 C   0  0
   -3.8969   -7.8818    0.0000 C   0  0
   -2.5380   -7.4398    0.0000 C   0  0
   -1.9571   -2.2810    0.0000 Br  0  0
   -1.1283   -3.7103    0.0000 O   0  0
   -0.7168   -2.9952    0.0000 C   0  0
    0.1082   -2.9940    0.0000 O   0  0
    0.5196   -2.2789    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00247>
7.14266750356873

><pIC50 value against TTDS00350>
6.49620931694282

$$$$

  SciTegic08041117222D

 30 33  0  0  0  0            999 V2000
   -0.8385   -2.0074    0.0000 N   0  0
   -0.8397   -2.8345    0.0000 C   0  0
   -0.1252   -3.2471    0.0000 N   0  0
   -0.1270   -1.5948    0.0000 C   0  0
    0.5880   -2.0038    0.0000 C   0  0
    0.5883   -2.8345    0.0000 C   0  0
    1.3785   -3.0901    0.0000 N   0  0
    1.8666   -2.4188    0.0000 N   0  0
    1.3780   -1.7469    0.0000 C   0  0
   -0.1294   -0.7702    0.0000 N   0  0
    1.8050   -3.7958    0.0000 C   0  0
    2.6295   -3.7793    0.0000 C   0  0
    3.0561   -4.4850    0.0000 Cl  0  0
    3.0274   -3.0570    0.0000 C   0  0
    3.8557   -3.0439    0.0000 C   0  0
    3.8305   -1.6174    0.0000 C   0  0
    3.0051   -1.6320    0.0000 C   0  0
    4.2537   -2.3257    0.0000 C   0  0
    2.6027   -2.3548    0.0000 C   0  0
   -0.8448   -0.3600    0.0000 C   0  0
   -0.8473    0.4646    0.0000 C   0  0
   -0.1353    0.8786    0.0000 C   0  0
   -0.8494    2.1137    0.0000 C   0  0
   -1.5641    1.7005    0.0000 C   0  0
   -0.1358    1.6997    0.0000 C   0  0
   -1.5653    0.8732    0.0000 C   0  0
   -1.5542   -3.2462    0.0000 S   0  0
   -2.2680   -2.8333    0.0000 C   0  0
   -1.9741   -3.9566    0.0000 O   0  0
   -1.1495   -3.9566    0.0000 O   0  0
 14 15  2  0
  1  2  2  0
 16 17  1  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 14 19  1  0
 15 18  1  0
 18 16  2  0
 17 19  2  0
  9  5  1  0
 10 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  2  0
  4 10  1  0
 23 24  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
 21 26  1  0
 22 25  1  0
 25 23  2  0
 24 26  2  0
  2  3  1  0
  2 27  1  0
 12 13  1  0
 27 28  1  0
  3  6  2  0
 27 29  2  0
 12 14  1  0
 27 30  2  0
M  END

><pIC50 value against TTDS00247>
6.13076828026902

><pIC50 value against TTDS00350>
5.69897000433602

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   14.4652  -13.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4641  -14.1857    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1789  -14.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8953  -14.1852    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8925  -13.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1771  -12.9455    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6054  -12.9395    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3214  -13.3493    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6023  -12.1145    0.0000 O   0  0  0  0  0  0           0  0  0
   18.0001  -12.8798    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7763  -13.1559    0.0000 S   0  0  0  0  0  0           0  0  0
   19.2765  -12.4998    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8070  -11.8213    0.0000 N   0  0  0  0  0  0           0  0  0
   18.0168  -12.0582    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1013  -12.5188    0.0000 S   0  0  0  0  0  0           0  0  0
   20.5301  -11.8140    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3549  -11.8330    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7464  -12.5560    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5704  -12.5754    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0001  -11.8701    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5998  -11.1438    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7771  -11.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7493  -14.5976    0.0000 F   0  0  0  0  0  0           0  0  0
   23.0262  -10.4375    0.0000 F   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  2 23  1  0     0  0
  5  6  2  0     0  0
 21 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.24488773360493

><pIC50 value against TTDS00350>
6.77728352885242

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   12.9402  -25.4416    0.0000 N   0  0
   12.9391  -26.2690    0.0000 C   0  0
   13.6539  -26.6819    0.0000 N   0  0
   13.6521  -25.0289    0.0000 C   0  0
   14.3675  -25.4380    0.0000 C   0  0
   14.3677  -26.2690    0.0000 C   0  0
   15.1590  -26.5239    0.0000 N   0  0
   15.6465  -25.8531    0.0000 N   0  0
   15.1578  -25.1810    0.0000 C   0  0
   13.6496  -24.2039    0.0000 N   0  0
   15.5704  -27.2390    0.0000 C   0  0
   15.1568  -27.9529    0.0000 C   0  0
   16.3954  -27.2403    0.0000 C   0  0
   15.4080  -24.3973    0.0000 C   0  0
   16.1925  -24.1420    0.0000 C   0  0
   16.1922  -23.3170    0.0000 C   0  0
   15.4074  -23.0623    0.0000 C   0  0
   14.9229  -23.7300    0.0000 O   0  0
   16.9057  -22.9030    0.0000 C   0  0
   16.9038  -22.0780    0.0000 O   0  0
  4  1  1  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
 14 15  2  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  9 14  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  2  0
M  END

><pIC50 value against TTDS00247>
5.2839966563652

><pIC50 value against TTDS00350>
5.34678748622466

$$$$

          11280715232D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 13  2  0     0  0
 16 15  1  0     0  0
 17 14  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 20  1  0     0  0
 25 21  1  0     0  0
  5  6  2  0     0  0
 11  7  2  0     0  0
 17 24  2  0     0  0
 16 25  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.27572413039921

><pIC50 value against TTDS00350>
5.70333480973847

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1402  -17.0833    0.0000 N   0  0
    0.1391  -17.9107    0.0000 C   0  0
    0.8539  -18.3235    0.0000 N   0  0
    0.8521  -16.6705    0.0000 C   0  0
    1.5675  -17.0797    0.0000 C   0  0
    1.5677  -17.9107    0.0000 C   0  0
    2.3582  -18.1665    0.0000 N   0  0
    2.8465  -17.4948    0.0000 N   0  0
    2.3578  -16.8227    0.0000 C   0  0
    2.7679  -16.1095    0.0000 C   0  0
    3.5940  -16.1092    0.0000 C   0  0
    4.0050  -15.3948    0.0000 C   0  0
    3.5911  -14.6802    0.0000 C   0  0
    2.7618  -14.6844    0.0000 C   0  0
    2.3545  -15.3994    0.0000 C   0  0
    0.8496  -15.8455    0.0000 N   0  0
    4.8300  -15.3936    0.0000 O   0  0
    4.0013  -13.9643    0.0000 O   0  0
    4.8262  -13.9616    0.0000 C   0  0
    2.6130  -18.9495    0.0000 C   0  0
    2.2388  -19.6847    0.0000 C   0  0
    2.9741  -20.0589    0.0000 N   0  0
    3.3483  -19.3236    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00247>
6.61798295742513

><pIC50 value against TTDS00350>
5.39794000867204

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -6.2277    0.2125    0.0000 N   0  0
   -6.2266   -0.6148    0.0000 C   0  0
   -5.5086   -1.0277    0.0000 N   0  0
   -5.5104    0.6253    0.0000 C   0  0
   -4.7950    0.2162    0.0000 C   0  0
   -4.7948   -0.6149    0.0000 C   0  0
   -4.0043   -0.8707    0.0000 N   0  0
   -3.5160   -0.1990    0.0000 N   0  0
   -4.0047    0.4732    0.0000 C   0  0
   -3.5946    1.1863    0.0000 C   0  0
   -2.7685    1.1866    0.0000 C   0  0
   -2.3575    1.9010    0.0000 C   0  0
   -2.7714    2.6157    0.0000 C   0  0
   -3.6007    2.6114    0.0000 C   0  0
   -4.0080    1.8964    0.0000 C   0  0
   -5.5129    1.4503    0.0000 N   0  0
   -1.5325    1.9022    0.0000 O   0  0
   -3.6038   -1.5920    0.0000 C   0  0
   -2.7789   -1.6057    0.0000 C   0  0
   -4.0281   -2.2994    0.0000 C   0  0
   -2.3614    3.3353    0.0000 C   0  0
   -1.9513    4.0572    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
  4  1  1  0
  5  6  1  0
 21 22  3  0
 13 21  1  0
M  END

><pIC50 value against TTDS00247>
6.38933983691012

><pIC50 value against TTDS00350>
5.95860731484178

$$$$

  CDK    9/16/09,10:7

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2360    1.2650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2346    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477    0.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6638    1.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643    0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4554    0.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4545    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    2.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5147    2.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    3.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2165    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    2.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1563   -1.2120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111   -1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    2.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4755   -2.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761    3.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    2.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2827   -3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393   -3.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -2.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -4.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6030   -4.8598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102   -5.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 27 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.7

><pIC50 value against TTDS00350>
6.65757731917779

$$$$

  CDK    9/16/09,10:7

 21 24  0  0  0  0  0  0  0  0999 V2000
   15.9175    1.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9162    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6280   -0.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6260    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3430    1.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3436    0.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1333    0.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6209    0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1324    1.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3839    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1908    2.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4449    3.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8931    3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0840    3.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8337    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6222    2.3889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3885   -0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2506    3.3194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0112   -1.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7470   -1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1219   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.4

><pIC50 value against TTDS00350>
8.30102999566398

$$$$

  CDK    9/16/09,9:50

 35 38  0  0  0  0  0  0  0  0999 V2000
   -2.7208  -10.1500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208  -10.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088  -11.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -9.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968  -10.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2968  -10.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112  -11.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256  -10.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5112   -9.8948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564  -12.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506  -12.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055  -12.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -8.9083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506  -13.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049  -14.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3126  -14.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656  -13.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083  -13.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2943   -8.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5811   -8.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329   -8.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5861   -7.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -7.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473   -7.2614    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -6.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2637   -7.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4302   -6.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8382   -5.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -5.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551   -8.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -9.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347  -11.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1498  -10.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335  -12.2135    0.0000 C   0  0  0  0  0  0  0  0  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 27  1  0  0  0  0 
  4 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 27 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
  2 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 33 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.49757288001557

><pIC50 value against TTDS00350>
7.13489602535887

$$$$

  CDK    9/16/09,9:50

 33 36  0  0  0  0  0  0  0  0999 V2000
   -4.1458  -11.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1458  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338  -12.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338  -11.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218  -12.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362  -12.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506  -11.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362  -11.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6814  -13.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744  -13.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6195  -14.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4338  -10.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1744  -14.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9201  -15.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1124  -15.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7193   -9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061  -10.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2921   -9.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2916   -9.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -9.0767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777   -8.6614    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333   -8.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1613   -9.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948   -7.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833  -14.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435  -15.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9809  -14.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7312  -13.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8597  -12.7885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5748  -12.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8585  -13.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.42712839779952

><pIC50 value against TTDS00350>
7.75448733218585

$$$$

  SciTegic01311317052D

 28 31  0  0  0  0            999 V2000
   22.8004   -0.6554    0.0000 N   0  0
   22.7992   -1.4830    0.0000 C   0  0
   23.5121   -1.8958    0.0000 N   0  0
   23.5101   -0.2425    0.0000 C   0  0
   22.0841   -1.8944    0.0000 S   0  0
   23.5063    0.5824    0.0000 N   0  0
   25.0191   -1.7382    0.0000 N   0  0
   25.5069   -1.0658    0.0000 N   0  0
   25.0182   -0.3941    0.0000 C   0  0
   24.2283   -0.6514    0.0000 C   0  0
   24.2288   -1.4821    0.0000 C   0  0
   25.4237   -2.4475    0.0000 C   0  0
   26.2487   -2.4518    0.0000 C   0  0
   26.6649   -1.7395    0.0000 C   0  0
   26.6574   -3.1684    0.0000 Cl  0  0
   27.4887   -1.7459    0.0000 C   0  0
   27.9049   -1.0344    0.0000 C   0  0
   27.4961   -0.3168    0.0000 C   0  0
   26.6669   -0.3151    0.0000 C   0  0
   26.2544   -1.0272    0.0000 C   0  0
   21.3702   -1.4809    0.0000 C   0  0
   22.7899    0.9915    0.0000 C   0  0
   22.7903    1.8149    0.0000 C   0  0
   22.0747    2.2240    0.0000 C   0  0
   21.3613    1.8081    0.0000 C   0  0
   21.3678    0.9789    0.0000 C   0  0
   22.0839    0.5735    0.0000 C   0  0
   22.0713    3.0490    0.0000 Br  0  0
  4  6  1  0
 13 14  1  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  2  0
 11  7  1  0
 23 24  1  0
  2  5  1  0
 24 25  2  0
  7 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 22  1  0
 12 13  1  0
 24 28  1  0
M  END

><pIC50 value against TTDS00247>
5.74472749489669

><pIC50 value against TTDS00350>
7.22184874961636

$$$$

  CDK    9/16/09,10:7

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.4424  -17.5215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411  -18.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1541  -18.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521  -17.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703  -17.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8708  -18.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6618  -18.6056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502  -17.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6609  -17.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172  -19.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3656  -20.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6210  -20.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0685  -21.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3232  -22.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1311  -22.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6837  -21.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4259  -20.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1483  -16.2838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8607  -15.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585  -19.8324    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7261  -18.7606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0122  -18.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5757  -16.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2877  -15.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843  -15.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629  -14.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8539  -15.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039  -16.2745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4 18  1  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 
 11 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
  2 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  2  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  2  0  0  0  0 
 26 27  2  0  0  0  0 
 27 19  1  0  0  0  0 
 12 13  2  0  0  0  0 
 24 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.22184874961636

><pIC50 value against TTDS00350>
6.22184874961636

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.6694   -5.3125    0.0000 N   0  0
    0.6682   -6.1398    0.0000 C   0  0
    1.3831   -6.5527    0.0000 N   0  0
    1.3812   -4.8997    0.0000 C   0  0
    2.0966   -5.3088    0.0000 C   0  0
    2.0969   -6.1399    0.0000 C   0  0
    2.8874   -6.3957    0.0000 N   0  0
    3.3757   -5.7240    0.0000 N   0  0
    2.8869   -5.0518    0.0000 C   0  0
    3.2971   -4.3387    0.0000 C   0  0
    4.1232   -4.3384    0.0000 C   0  0
    4.5342   -3.6240    0.0000 C   0  0
    4.1203   -2.9093    0.0000 C   0  0
    3.2910   -2.9136    0.0000 C   0  0
    2.8837   -3.6286    0.0000 C   0  0
    1.3788   -4.0747    0.0000 N   0  0
    3.2879   -7.1170    0.0000 C   0  0
    4.1128   -7.1307    0.0000 C   0  0
    2.8635   -7.8244    0.0000 C   0  0
    5.3592   -3.6228    0.0000 O   0  0
    5.7728   -4.3366    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00247>
6.79588001734407

><pIC50 value against TTDS00350>
5.76955107862173

$$$$

  SciTegic06181209252D

 22 24  0  0  0  0            999 V2000
   -1.8187   -3.1875    0.0000 Br  0  0
    2.4682    0.1125    0.0000 O   0  0
    2.4682    1.7625    0.0000 O   0  0
   -0.3897    1.7625    0.0000 N   0  0
   -1.1042    0.5250    0.0000 N   0  0
   -0.3897   -0.7125    0.0000 N   0  0
    0.3248    0.5250    0.0000 C   0  0
    0.3248    1.3500    0.0000 C   0  0
   -0.3897    0.1125    0.0000 C   0  0
    1.7537    0.5250    0.0000 C   0  0
    1.7537    1.3500    0.0000 C   0  0
    1.0392    0.1125    0.0000 C   0  0
    1.0392    1.7625    0.0000 C   0  0
   -1.1042    1.3500    0.0000 C   0  0
   -1.1042   -1.1250    0.0000 C   0  0
   -1.1042   -1.9500    0.0000 C   0  0
   -1.8187   -0.7125    0.0000 C   0  0
   -1.8187   -2.3625    0.0000 C   0  0
   -2.5331   -1.1250    0.0000 C   0  0
   -2.5331   -1.9500    0.0000 C   0  0
    2.4682   -0.7125    0.0000 C   0  0
    2.4682    2.5875    0.0000 C   0  0
  1 18  1  0
  2 10  1  0
  2 21  1  0
  3 11  1  0
  3 22  1  0
  4  8  1  0
  4 14  2  0
  5  9  2  0
  5 14  1  0
  6  9  1  0
  6 15  1  0
  7  8  2  0
  7  9  1  0
  7 12  1  0
  8 13  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 19  2  0
 18 20  2  0
 19 20  1  0
M  END

><pIC50 value against TTDS00247>
5.85387196432176

><pIC50 value against TTDS00350>
7.52287874528034

$$$$

          11280714552D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.0042   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9917    0.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7042    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2917   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7167   -0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -2.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4167    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8625   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -0.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -2.9292    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4042    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1292    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -2.1250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3000   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -3.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -0.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    9.8417    0.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7167   -2.1167    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7250   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5542    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 20  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 14  2  0     0  0
 12  6  1  0     0  0
 13 12  3  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16  4  1  0     0  0
 17 22  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 20  6  1  0     0  0
 21 11  1  0     0  0
 22 29  1  0     0  0
 23 28  1  0     0  0
 24 21  1  0     0  0
 25 14  1  0     0  0
 26 15  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 17  1  0     0  0
 31 16  1  0     0  0
 32 19  1  0     0  0
 33 25  1  0     0  0
 34 26  1  0     0  0
  5  8  1  0     0  0
 10 11  1  0     0  0
 15 19  2  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.88605664769316

><pIC50 value against TTDS00350>
8.08092190762393

$$$$

  SciTegic12131016252D

 18 20  0  0  0  0            999 V2000
    8.0236  -19.4291    0.0000 N   0  0
    8.0224  -20.2565    0.0000 C   0  0
    8.7372  -20.6694    0.0000 N   0  0
    8.7354  -19.0164    0.0000 C   0  0
    9.4508  -19.4255    0.0000 C   0  0
    9.4511  -20.2565    0.0000 C   0  0
   10.2415  -20.5131    0.0000 N   0  0
   10.7299  -19.8406    0.0000 N   0  0
   10.2411  -19.1685    0.0000 C   0  0
   10.6512  -18.4553    0.0000 C   0  0
   11.4774  -18.4551    0.0000 C   0  0
   11.8884  -17.7406    0.0000 C   0  0
   11.4744  -17.0260    0.0000 C   0  0
   10.6452  -17.0303    0.0000 C   0  0
   10.2379  -17.7453    0.0000 C   0  0
    8.7330  -18.1914    0.0000 N   0  0
   11.8846  -16.3102    0.0000 C   0  0
   12.7134  -17.7394    0.0000 O   0  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
M  END

><pIC50 value against TTDS00247>
6.7851561519523

><pIC50 value against TTDS00350>
6.2518119729938

$$$$

  SciTegic08041117222D

 35 39  0  0  0  0            999 V2000
   12.2604  -16.3353    0.0000 N   0  0
   12.2593  -17.1631    0.0000 C   0  0
   12.9709  -17.5742    0.0000 N   0  0
   12.9691  -15.9203    0.0000 C   0  0
   13.6854  -16.3317    0.0000 C   0  0
   13.6857  -17.1632    0.0000 C   0  0
   14.4769  -17.4177    0.0000 N   0  0
   14.9671  -16.7450    0.0000 N   0  0
   14.4764  -16.0759    0.0000 C   0  0
   12.9667  -15.0947    0.0000 N   0  0
   14.9059  -18.1248    0.0000 C   0  0
   15.7312  -18.1083    0.0000 C   0  0
   16.1275  -17.3847    0.0000 C   0  0
   16.9566  -17.3717    0.0000 C   0  0
   16.9315  -15.9428    0.0000 C   0  0
   16.1052  -15.9572    0.0000 C   0  0
   17.3570  -16.6523    0.0000 C   0  0
   15.7044  -16.6813    0.0000 C   0  0
   11.5435  -17.5733    0.0000 S   0  0
   16.1560  -18.8153    0.0000 Cl  0  0
   13.6809  -14.6820    0.0000 C   0  0
   13.6747  -13.8606    0.0000 C   0  0
   10.8284  -17.1620    0.0000 C   0  0
   10.1126  -17.5721    0.0000 C   0  0
    9.3975  -17.1609    0.0000 N   0  0
    9.3978  -16.3345    0.0000 C   0  0
    7.9686  -16.3300    0.0000 O   0  0
    7.9660  -17.1564    0.0000 C   0  0
    8.6868  -15.9193    0.0000 C   0  0
    8.6816  -17.5721    0.0000 C   0  0
   14.3857  -13.4471    0.0000 C   0  0
   14.3798  -12.6265    0.0000 C   0  0
   13.6643  -12.2224    0.0000 C   0  0
   12.9531  -12.6407    0.0000 C   0  0
   12.9625  -13.4600    0.0000 C   0  0
 13 18  1  0
 14 17  1  0
 17 15  2  0
 16 18  2  0
  8  9  2  0
  2 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 10 21  1  0
  4 10  1  0
 22 21  1  0
  5  6  1  0
 19 23  1  0
  7 11  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  1  0
 27 28  1  0
  2  3  1  0
 12 13  1  0
 13 14  2  0
  3  6  2  0
 25 30  1  0
 26 29  1  0
 29 27  1  0
 28 30  1  0
 15 16  1  0
 22 31  2  0
  1  2  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
  6  7  1  0
 33 34  1  0
  7  8  1  0
 34 35  2  0
 35 22  1  0
M  END

><pIC50 value against TTDS00247>
5.53760200210104

><pIC50 value against TTDS00350>
7.04575749056067

$$$$

  SciTegic01311317052D

 27 30  0  0  0  0            999 V2000
    2.6777    1.9834    0.0000 N   0  0
    2.6766    1.1560    0.0000 C   0  0
    3.3914    0.7431    0.0000 N   0  0
    3.3896    2.3961    0.0000 C   0  0
    4.8963    2.2456    0.0000 C   0  0
    4.1050    1.9870    0.0000 C   0  0
    4.1075    1.1539    0.0000 C   0  0
    4.9022    0.9006    0.0000 N   0  0
    5.3867    1.5774    0.0000 N   0  0
    5.3202    0.1893    0.0000 C   0  0
    6.1452    0.1956    0.0000 C   0  0
    6.5631   -0.5156    0.0000 Cl  0  0
    6.5521    0.9133    0.0000 C   0  0
    7.3779    0.9163    0.0000 C   0  0
    7.7848    1.6330    0.0000 C   0  0
    7.3667    2.3453    0.0000 C   0  0
    6.5375    2.3363    0.0000 C   0  0
    6.1343    1.6189    0.0000 C   0  0
    3.3871    3.2211    0.0000 N   0  0
    2.6714    3.6315    0.0000 C   0  0
    1.9582    3.2169    0.0000 C   0  0
    1.2427    3.6302    0.0000 C   0  0
    0.5299    3.2162    0.0000 C   0  0
    0.5320    2.3903    0.0000 C   0  0
    1.2527    1.9801    0.0000 C   0  0
    1.9625    2.3965    0.0000 C   0  0
   -0.1807    1.9748    0.0000 F   0  0
 11 13  1  0
  3  7  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  6  4  2  0
 15 16  2  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
  4 19  1  0
  9  5  2  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
  6  7  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  2  3  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00350>
5.69897000433602

$$$$

  SciTegic03151118422D

 37 41  0  0  0  0            999 V2000
   -4.0468   -3.3364    0.0000 C   0  0
   -4.5468   -4.2024    0.0000 C   0  0
   -7.2788   -4.2024    0.0000 C   0  0
   -7.7788   -3.3364    0.0000 C   0  0
   -3.3147   -2.3364    0.0000 C   0  0
    4.0000    0.0000    0.0000 C   0  0
   -2.4487   -1.8364    0.0000 C   0  0
   -4.1808   -1.8364    0.0000 C   0  0
    3.0000    0.0000    0.0000 C   0  0
    4.5000   -0.8660    0.0000 C   0  0
    1.5000    0.8660    0.0000 C   0  0
    1.0000    1.7321    0.0000 C   0  0
   -3.3147   -0.3364    0.0000 C   0  0
    3.0000   -1.7321    0.0000 C   0  0
   -1.4781    0.6581    0.0000 C   0  0
   -5.0468   -2.3364    0.0000 C   0  0
   -6.7788   -2.3364    0.0000 C   0  0
   -2.4487   -0.8364    0.0000 C   0  0
   -4.1808   -0.8364    0.0000 C   0  0
    2.5000   -0.8660    0.0000 C   0  0
   -5.9128   -1.8364    0.0000 C   0  0
    4.0000   -1.7321    0.0000 C   0  0
   -1.5827   -0.3364    0.0000 C   0  0
    1.0000    0.0000    0.0000 C   0  0
   -0.5000    0.8660    0.0000 C   0  0
   -5.0468   -0.3364    0.0000 C   0  0
   -5.0468   -3.3364    0.0000 C   0  0
   -6.7788   -3.3364    0.0000 C   0  0
    0.0000    1.7321    0.0000 N   0  0
    1.5000   -0.8660    0.0000 N   0  0
   -5.9128   -0.8364    0.0000 N   0  0
   -0.6691   -0.7431    0.0000 N   0  0
    0.0000    0.0000    0.0000 N   0  0
   -5.9128   -3.8364    0.0000 N   0  0
    4.5000   -2.5981    0.0000 O   0  0
   -5.0468    0.6636    0.0000 O   0  0
   -5.9128   -4.8364    0.0000 O   0  4
  1 27  1  0
  2 27  1  0
  3 28  1  0
  4 28  1  0
  5  7  2  0
  5  8  1  0
  6  9  2  0
  6 10  1  0
  7 18  1  0
  8 19  2  0
  9 20  1  0
 10 22  2  0
 11 12  1  0
 11 24  2  0
 12 29  2  0
 13 18  2  0
 13 19  1  0
 14 20  2  0
 14 22  1  0
 15 23  1  0
 15 25  2  0
 16 21  1  0
 16 27  1  0
 17 21  1  0
 17 28  1  0
 18 23  1  0
 19 26  1  0
 20 30  1  0
 21 31  1  0
 22 35  1  0
 23 32  2  0
 24 30  1  0
 24 33  1  0
 25 29  1  0
 25 33  1  0
 26 31  2  3
 26 36  1  0
 27 34  1  0
 28 34  1  0
 32 33  1  0
 34 37  1  0
M  RAD  1  37   2
M  END

><pIC50 value against TTDS00247>
8.30102999566398

><pIC50 value against TTDS00350>
8.30102999566398

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    2.3234  -12.8365    0.0000 N   0  0
    2.3222  -13.6637    0.0000 C   0  0
    3.0370  -14.0766    0.0000 N   0  0
    3.0352  -12.4237    0.0000 C   0  0
    3.7505  -12.8328    0.0000 C   0  0
    3.7508  -13.6638    0.0000 C   0  0
    4.5431  -13.9182    0.0000 N   0  0
    5.0295  -13.2480    0.0000 N   0  0
    4.5407  -12.5758    0.0000 C   0  0
    4.9508  -11.8628    0.0000 C   0  0
    5.7769  -11.8625    0.0000 C   0  0
    4.9448  -10.4378    0.0000 C   0  0
    4.5375  -11.1527    0.0000 C   0  0
    3.0328  -11.5988    0.0000 N   0  0
    5.7728  -10.4331    0.0000 C   0  0
    6.1845  -11.1491    0.0000 C   0  0
    7.0087  -11.1495    0.0000 C   0  0
    7.4220  -10.4347    0.0000 C   0  0
    7.0052   -9.7178    0.0000 C   0  0
    6.1824   -9.7209    0.0000 N   0  0
    4.9645  -14.6274    0.0000 C   0  0
    4.5610  -15.3469    0.0000 C   0  0
    7.4207  -11.8642    0.0000 N   0  0
    5.7894  -14.6171    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  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
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 17 23  1  0
 11 16  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00247>
5.56863623584101

><pIC50 value against TTDS00350>
5.19382002601611

$$$$

  SciTegic01311317052D

 30 33  0  0  0  0            999 V2000
   17.7908  -14.0981    0.0000 N   0  0
   17.7894  -14.9257    0.0000 C   0  0
   18.5025  -15.3387    0.0000 N   0  0
   18.5005  -13.6854    0.0000 C   0  0
   17.0745  -15.3372    0.0000 S   0  0
   18.4965  -12.8604    0.0000 N   0  0
   20.0094  -15.1809    0.0000 N   0  0
   20.4973  -14.5086    0.0000 N   0  0
   20.0085  -13.8369    0.0000 C   0  0
   19.2186  -14.0941    0.0000 C   0  0
   19.2191  -14.9249    0.0000 C   0  0
   20.4139  -15.8902    0.0000 C   0  0
   21.2389  -15.8946    0.0000 C   0  0
   21.6551  -15.1823    0.0000 C   0  0
   21.6477  -16.6112    0.0000 Cl  0  0
   22.4790  -15.1886    0.0000 C   0  0
   22.8952  -14.4772    0.0000 C   0  0
   22.4864  -13.7596    0.0000 C   0  0
   21.6571  -13.7579    0.0000 C   0  0
   21.2446  -14.4699    0.0000 C   0  0
   16.3606  -14.9236    0.0000 C   0  0
   17.7802  -12.4512    0.0000 C   0  0
   17.7764  -11.6262    0.0000 C   0  0
   17.0599  -11.2171    0.0000 C   0  0
   17.0598  -10.3926    0.0000 C   0  0
   16.3443   -9.9835    0.0000 C   0  0
   15.6307  -10.3994    0.0000 C   0  0
   15.6372  -11.2287    0.0000 C   0  0
   16.3533  -11.6340    0.0000 C   0  0
   16.3618  -14.0987    0.0000 C   0  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  1  0
 11  7  1  0
 23 24  1  0
  2  5  1  0
 24 25  2  0
  7 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  4  6  1  0
 28 29  2  0
 29 24  1  0
 13 14  1  0
 21 30  1  0
M  END

><pIC50 value against TTDS00247>
5.1249387366083

><pIC50 value against TTDS00350>
6.88605664769316

$$$$

  CDK    9/16/09,10:7

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.0038   -8.7130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024   -9.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7147   -9.9523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7127   -8.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4301   -8.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4306   -9.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209   -9.7961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7088   -9.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2201   -8.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4717   -7.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2792   -7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5333   -6.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9812   -6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1716   -6.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9211   -7.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088   -7.4766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763  -10.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9231  -11.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1753  -11.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9810  -12.1501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5342  -11.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2817  -10.7506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3395   -6.5454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2332  -12.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0388  -13.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2910  -13.8932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922  -12.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0966  -14.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8911   -7.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 23 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.1

><pIC50 value against TTDS00350>
6

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -6.1069  -11.7666    0.0000 N   0  0
   -6.1057  -12.5940    0.0000 C   0  0
   -5.3878  -13.0069    0.0000 N   0  0
   -5.3896  -11.3539    0.0000 C   0  0
   -4.6742  -11.7630    0.0000 C   0  0
   -4.6739  -12.5940    0.0000 C   0  0
   -3.8827  -12.8489    0.0000 N   0  0
   -3.3951  -12.1781    0.0000 N   0  0
   -3.8839  -11.5060    0.0000 C   0  0
   -3.4738  -10.7928    0.0000 C   0  0
   -2.6476  -10.7926    0.0000 C   0  0
   -2.2366  -10.0781    0.0000 C   0  0
   -2.6506   -9.3635    0.0000 C   0  0
   -3.4798   -9.3678    0.0000 C   0  0
   -3.8871  -10.0828    0.0000 C   0  0
   -5.3920  -10.5289    0.0000 N   0  0
   -3.4713  -13.5640    0.0000 C   0  0
   -3.8849  -14.2779    0.0000 C   0  0
   -2.6463  -13.5653    0.0000 C   0  0
   -1.4126  -10.0748    0.0000 C   0  0
   -0.5876  -10.0736    0.0000 N   0  0
   -2.2404   -8.6477    0.0000 F   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
  4  1  1  0
 20 21  3  0
 12 20  1  0
  5  6  1  0
 13 22  1  0
M  END

><pIC50 value against TTDS00247>
5.82390874094432

><pIC50 value against TTDS00350>
5.46852108295775

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.9152  -13.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9141  -14.2482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6289  -14.6610    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3453  -14.2477    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3425  -13.4172    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6271  -13.0080    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0554  -13.0020    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7714  -13.4118    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0523  -12.1770    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4501  -12.9423    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2263  -13.2184    0.0000 S   0  0  0  0  0  0           0  0  0
   10.7265  -12.5623    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2570  -11.8838    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4668  -12.1207    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5513  -12.5813    0.0000 S   0  0  0  0  0  0           0  0  0
   11.9801  -11.8765    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8049  -11.8955    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1964  -12.6185    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0204  -12.6379    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4501  -11.9326    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0498  -11.2063    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2271  -11.1905    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1993  -14.6601    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.2749  -11.9505    0.0000 F   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  2 23  1  0     0  0
  5  6  2  0     0  0
 20 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.69897000433602

><pIC50 value against TTDS00350>
6.98296666070122

$$$$

  CDK    9/16/09,9:50

 35 39  0  0  0  0  0  0  0  0999 V2000
    5.5417  -20.4708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417  -21.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537  -21.7042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537  -20.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657  -20.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9657  -21.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513  -21.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2369  -20.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7513  -20.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0061  -22.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8131  -22.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0680  -23.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537  -19.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5131  -23.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7674  -24.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751  -24.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9682  -18.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6814  -19.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3954  -18.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3959  -17.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764  -17.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653  -17.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1098  -17.5823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8208  -17.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5262  -18.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6927  -16.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8708  -23.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1310  -24.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7066  -23.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4187  -22.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278  -21.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760  -21.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5249  -21.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384  -22.7050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7451  -22.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 32 33  2  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.33724216831843

><pIC50 value against TTDS00350>
8.78781239559604

$$$$

          05080814042D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
   -1.8308  -18.6315    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8320  -19.4590    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1170  -19.8719    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1188  -18.2187    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4035  -18.6279    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4027  -19.4548    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3127  -19.8658    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0278  -19.4510    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0231  -18.6210    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3071  -18.2136    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3027  -17.3886    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7327  -18.2033    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4447  -17.7864    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0151  -16.9723    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8374  -16.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4212  -16.2564    0.0000 C   0  0  1  0  0  0           0  0  0
    1.4158  -15.4313    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1330  -15.0130    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1280  -14.1887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4102  -13.7800    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6960  -14.2015    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7045  -15.0245    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5455  -18.2191    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5457  -17.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5469  -19.8709    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2611  -19.4579    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9750  -19.8698    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6895  -19.4572    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.4042  -19.8695    0.0000 C   0  0  0  0  0  0           0  0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.95860731484177

><pIC50 value against TTDS00350>
6.4089353929735

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -4.0889  -20.1916    0.0000 C   0  0
   -4.0901  -21.0190    0.0000 C   0  0
   -3.3753  -21.4319    0.0000 C   0  0
   -2.6588  -21.0185    0.0000 C   0  0
   -2.6617  -20.1880    0.0000 C   0  0
   -3.3771  -19.7789    0.0000 C   0  0
   -1.9437  -21.4299    0.0000 N   0  0
   -1.2299  -21.0163    0.0000 C   0  0
   -0.5181  -21.4281    0.0000 N   0  0
   -0.5258  -19.7781    0.0000 C   0  0
   -1.2362  -20.1934    0.0000 N   0  0
    0.1944  -20.1893    0.0000 C   0  0
    0.1933  -21.0148    0.0000 C   0  0
    0.9065  -21.4268    0.0000 N   0  0
    1.6214  -21.0143    0.0000 C   0  0
    1.6185  -20.1856    0.0000 C   0  0
    0.9046  -19.7774    0.0000 C   0  0
    0.9064  -22.2518    0.0000 C   0  0
    2.3365  -21.4256    0.0000 O   0  0
    2.3263  -19.7716    0.0000 C   0  0
    3.0427  -20.1831    0.0000 C   0  0
    3.7551  -19.7686    0.0000 C   0  0
    3.7524  -18.9427    0.0000 C   0  0
    3.0313  -18.5331    0.0000 C   0  0
    2.3219  -18.9500    0.0000 C   0  0
    1.6047  -18.5422    0.0000 Cl  0  0
    3.0450  -21.0081    0.0000 Cl  0  0
   -4.8035  -19.7793    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
6.65169513695184

><pIC50 value against TTDS00350>
8.27572413039921

$$$$

  SciTegic01311317052D

 26 29  0  0  0  0            999 V2000
   -2.3024  -14.4789    0.0000 N   0  0
   -2.3038  -15.3065    0.0000 C   0  0
   -1.5907  -15.7194    0.0000 N   0  0
   -1.5927  -14.0661    0.0000 C   0  0
   -1.5966  -13.2411    0.0000 N   0  0
   -0.0837  -15.5618    0.0000 N   0  0
    0.4041  -14.8893    0.0000 N   0  0
   -0.0847  -14.2177    0.0000 C   0  0
   -0.8745  -14.4748    0.0000 C   0  0
   -0.8740  -15.3056    0.0000 C   0  0
    0.3209  -16.2711    0.0000 C   0  0
    1.1459  -16.2753    0.0000 C   0  0
    1.5621  -15.5631    0.0000 C   0  0
    1.5545  -16.9920    0.0000 Cl  0  0
    2.3859  -15.5694    0.0000 C   0  0
    2.8021  -14.8580    0.0000 C   0  0
    2.3933  -14.1403    0.0000 C   0  0
    1.5640  -14.1386    0.0000 C   0  0
    1.1516  -14.8507    0.0000 C   0  0
   -2.3130  -12.8319    0.0000 C   0  0
   -2.3126  -12.0085    0.0000 C   0  0
   -3.0281  -11.5994    0.0000 C   0  0
   -3.7417  -12.0153    0.0000 C   0  0
   -3.7351  -12.8446    0.0000 C   0  0
   -3.0190  -13.2500    0.0000 C   0  0
   -3.0315  -10.7744    0.0000 Cl  0  0
  9 10  1  0
 12 13  1  0
  2  3  1  0
 12 14  1  0
  3 10  2  0
 13 15  2  0
  7  8  2  0
 15 16  1  0
  1  2  2  0
 16 17  2  0
  9  4  2  0
 17 18  1  0
  4  1  1  0
 18 19  2  0
 19 13  1  0
  6  7  1  0
  5 20  1  0
  8  9  1  0
 20 21  2  0
 10  6  1  0
 21 22  1  0
 22 23  2  0
  6 11  1  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
 25 20  1  0
 11 12  1  0
 22 26  1  0
M  END

><pIC50 value against TTDS00247>
5.76700388960785

><pIC50 value against TTDS00350>
6.61978875828839

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     1  0            999 V2000
   -3.9681   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9693   -2.9773    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2544   -3.3902    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2562   -1.7372    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5409   -2.1463    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5401   -2.9732    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8248   -3.3841    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1098   -2.9694    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1145   -2.1394    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8304   -1.7322    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8348   -0.9072    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4050   -1.7218    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3069   -1.3050    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1225   -0.4909    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3003   -0.4874    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7165    0.2249    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.7219    1.0499    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0048    1.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0098    2.2923    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7275    2.7010    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4416    2.2794    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4331    1.4566    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6827   -1.7376    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6829   -0.9126    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6841   -3.3893    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3982   -2.9762    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  3  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.82390874094432

><pIC50 value against TTDS00350>
6.02227639471115

$$$$

  CDK    9/16/09,9:50

 36 40  0  0  0  0  0  0  0  0999 V2000
   11.4125  -11.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4125  -12.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245  -12.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245  -10.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8365  -11.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8365  -12.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6221  -12.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1077  -11.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6222  -11.0782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770  -13.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6839  -13.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9388  -14.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245  -10.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3839  -14.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6382  -15.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4459  -15.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8390   -9.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5523  -10.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2662   -9.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2667   -8.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5472   -8.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8362   -8.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9806   -8.4448    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.6917   -8.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970   -9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5636   -7.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7417  -14.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0018  -15.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5774  -14.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2895  -13.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6986  -12.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9862  -12.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745  -12.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2714  -13.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9863  -13.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7043  -13.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 27 12  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.63827216398241

><pIC50 value against TTDS00350>
8.51999305704285

$$$$

  SciTegic01161211243D

 31 34  0  0  0  0            999 V2000
   -3.8287  -23.0220    0.0000 N   0  0
   -3.8300  -23.8497    0.0000 C   0  0
   -3.1170  -24.2626    0.0000 N   0  0
   -3.1189  -22.6093    0.0000 C   0  0
   -2.4008  -23.0181    0.0000 C   0  0
   -2.3957  -23.8451    0.0000 C   0  0
   -1.6074  -24.0955    0.0000 N   0  0
   -1.1255  -23.4236    0.0000 C   0  0
   -1.6158  -22.7577    0.0000 N   0  0
   -1.2323  -24.8304    0.0000 C   0  0
   -0.4084  -24.8730    0.0000 C   0  0
   -0.0333  -25.6078    0.0000 C   0  0
   -0.4841  -26.2986    0.0000 C   0  0
   -0.1097  -27.0329    0.0000 C   0  0
    0.7150  -27.0760    0.0000 C   0  0
    1.1640  -26.3787    0.0000 C   0  0
    0.7871  -25.6473    0.0000 C   0  0
   -1.3079  -26.2547    0.0000 C   0  0
    1.9880  -26.4184    0.0000 C   0  0
    2.3657  -27.1519    0.0000 O   0  0
    2.4344  -25.7246    0.0000 N   0  0
    3.2584  -25.7642    0.0000 C   0  0
    3.6342  -26.4975    0.0000 C   0  0
    4.4574  -26.5374    0.0000 C   0  0
    4.9047  -25.8431    0.0000 C   0  0
    4.5227  -25.1071    0.0000 C   0  0
    3.7006  -25.0707    0.0000 N   0  0
    4.8347  -27.2711    0.0000 C   0  0
    5.1625  -28.0209    0.0000 F   0  0
    4.0896  -27.6252    0.0000 F   0  0
    5.5826  -26.9228    0.0000 F   0  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 19 21  1  0
  7 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 10 11  2  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 24 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  1  2  2  0
 28 31  1  0
M  END

><pIC50 value against TTDS00247>
6.51286162452281

><pIC50 value against TTDS00350>
7.42021640338319

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
   20.0777  -17.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0766  -18.4732    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7914  -18.8860    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7896  -17.2330    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5050  -17.6422    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5057  -18.4690    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2210  -18.8800    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9361  -18.4652    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9313  -17.6352    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2154  -17.2280    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2110  -16.4030    0.0000 N   0  0  0  0  0  0           0  0  0
   23.6408  -17.2176    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3527  -16.8008    0.0000 N   0  0  0  0  0  0           0  0  0
   22.9233  -15.9867    0.0000 C   0  0  2  0  0  0           0  0  0
   23.7456  -15.9832    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3293  -15.2709    0.0000 C   0  0  1  0  0  0           0  0  0
   23.3239  -14.4460    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0410  -14.0277    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0360  -13.2035    0.0000 C   0  0  0  0  0  0           0  0  0
   23.3183  -12.7948    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6042  -13.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6127  -14.0392    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3618  -18.8851    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6476  -18.4720    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9328  -18.8840    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2187  -18.4709    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5039  -18.8828    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7955  -18.4659    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0829  -18.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0780  -19.6997    0.0000 N   0  0  3  0  0  0           0  0  0
   15.7919  -20.1149    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5108  -19.7049    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3632  -17.2335    0.0000 O   0  0  0  0  0  0           0  0  0
   18.6488  -17.6461    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3616  -20.1089    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.56863623584101

><pIC50 value against TTDS00350>
7.35654732351381

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.6069  -24.7333    0.0000 N   0  0
   13.6057  -25.5607    0.0000 C   0  0
   14.3206  -25.9735    0.0000 N   0  0
   14.3188  -24.3205    0.0000 C   0  0
   15.0341  -24.7297    0.0000 C   0  0
   15.0344  -25.5607    0.0000 C   0  0
   15.8249  -25.8173    0.0000 N   0  0
   16.3132  -25.1448    0.0000 N   0  0
   15.8244  -24.4727    0.0000 C   0  0
   16.2346  -23.7595    0.0000 C   0  0
   17.0607  -23.7592    0.0000 C   0  0
   17.4717  -23.0448    0.0000 C   0  0
   17.0578  -22.3302    0.0000 C   0  0
   16.2285  -22.3344    0.0000 C   0  0
   15.8212  -23.0494    0.0000 C   0  0
   14.3163  -23.4955    0.0000 N   0  0
   17.4679  -21.6143    0.0000 F   0  0
   18.2967  -23.0436    0.0000 O   0  0
   16.0795  -26.6060    0.0000 C   0  0  2  0  0  0
   15.5948  -27.2736    0.0000 C   0  0
   16.0799  -27.9409    0.0000 C   0  0
   16.8645  -27.6857    0.0000 N   0  0
   16.8641  -26.8607    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00247>
7.33724216831843

><pIC50 value against TTDS00350>
6.31605286924849

$$$$

  SciTegic08041117222D

 27 30  0  0  0  0            999 V2000
   -1.4885   -9.8643    0.0000 N   0  0
   -1.4897  -10.6915    0.0000 C   0  0
   -0.7751  -11.1043    0.0000 N   0  0
   -0.7769   -9.4517    0.0000 C   0  0
   -0.0617   -9.8607    0.0000 C   0  0
   -0.0614  -10.6915    0.0000 C   0  0
    0.7289  -10.9471    0.0000 N   0  0
    1.2171  -10.2757    0.0000 N   0  0
    0.7284   -9.6037    0.0000 C   0  0
   -0.7793   -8.6269    0.0000 N   0  0
    1.1555  -11.6531    0.0000 C   0  0
    1.9801  -11.6365    0.0000 C   0  0
    2.4068  -12.3424    0.0000 Cl  0  0
    2.3781  -10.9140    0.0000 C   0  0
    3.2066  -10.9009    0.0000 C   0  0
    3.1815   -9.4743    0.0000 C   0  0
    2.3558   -9.4888    0.0000 C   0  0
    3.6047  -10.1826    0.0000 C   0  0
    1.9533  -10.2118    0.0000 C   0  0
    3.5822   -8.7533    0.0000 F   0  0
   -1.4948   -8.2166    0.0000 C   0  0
   -1.4973   -7.3918    0.0000 C   0  0
   -0.7852   -6.9777    0.0000 C   0  0
   -1.4994   -5.7423    0.0000 N   0  0
   -2.2143   -6.1557    0.0000 C   0  0
   -0.7857   -6.1565    0.0000 C   0  0
   -2.2155   -6.9831    0.0000 C   0  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
 14 15  2  0
  1  2  2  0
 16 17  1  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 14 19  1  0
 15 18  1  0
 18 16  2  0
 17 19  2  0
  9  5  1  0
 16 20  1  0
  4  1  1  0
 10 21  1  0
  4 10  1  0
 21 22  1  0
 22 23  2  0
  5  6  1  0
 24 25  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 22 27  1  0
 23 26  1  0
 26 24  2  0
 25 27  2  0
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDS00350>
5.79588001734407

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
   13.8319  -19.2708    0.0000 N   0  0
   13.8307  -20.0982    0.0000 C   0  0
   14.5456  -20.5110    0.0000 N   0  0
   14.5438  -18.8580    0.0000 C   0  0
   15.2591  -19.2672    0.0000 C   0  0
   15.2594  -20.0982    0.0000 C   0  0
   16.0499  -20.3548    0.0000 N   0  0
   16.5382  -19.6823    0.0000 N   0  0
   16.0494  -19.0102    0.0000 C   0  0
   16.4596  -18.2970    0.0000 C   0  0
   17.2857  -18.2967    0.0000 C   0  0
   17.6967  -17.5823    0.0000 C   0  0
   17.2828  -16.8677    0.0000 C   0  0
   16.4535  -16.8719    0.0000 C   0  0
   16.0462  -17.5869    0.0000 C   0  0
   14.5413  -18.0330    0.0000 N   0  0
   17.6929  -16.1518    0.0000 C   0  0
   18.5217  -17.5811    0.0000 O   0  0
   16.3050  -21.1394    0.0000 C   0  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
7.01772876696043

><pIC50 value against TTDS00350>
6.63264407897398

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
   10.1881    0.8968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8986   -0.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8966    1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6136    0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6141    0.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4039   -0.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8915    0.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4030    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6545    1.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4613    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7154    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1637    3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3546    3.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1042    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928    2.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6591   -0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5210    3.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0721    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2818   -1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0175   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3923   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.4

><pIC50 value against TTDS00350>
7.30102999566398

$$$$

  SciTegic01161211242D

 29 32  0  0  0  0            999 V2000
   -3.8598   -7.6625    0.0000 C   0  0
   -3.8609   -8.4898    0.0000 C   0  0
   -3.1461   -8.9027    0.0000 C   0  0
   -2.4297   -8.4894    0.0000 C   0  0
   -2.4325   -7.6588    0.0000 C   0  0
   -3.1479   -7.2497    0.0000 C   0  0
   -1.7145   -8.9007    0.0000 N   0  0
   -1.0007   -8.4871    0.0000 C   0  0
   -0.2890   -8.8989    0.0000 N   0  0
   -0.2966   -7.2489    0.0000 C   0  0
   -1.0070   -7.6642    0.0000 N   0  0
    0.4235   -7.6601    0.0000 C   0  0
    0.4224   -8.4857    0.0000 C   0  0
    1.1357   -8.8976    0.0000 N   0  0
    1.8505   -8.4851    0.0000 C   0  0
    1.8476   -7.6564    0.0000 C   0  0
    1.1338   -7.2482    0.0000 C   0  0
    1.1355   -9.7226    0.0000 C   0  0
    2.5657   -8.8964    0.0000 O   0  0
    2.5555   -7.2425    0.0000 C   0  0
    3.2719   -7.6539    0.0000 C   0  0
    3.9843   -7.2394    0.0000 C   0  0
    3.9815   -6.4135    0.0000 C   0  0
    3.2605   -6.0039    0.0000 C   0  0
    2.5510   -6.4208    0.0000 C   0  0
    1.8339   -6.0131    0.0000 Cl  0  0
    3.2742   -8.4789    0.0000 Cl  0  0
   -4.5757   -8.9018    0.0000 C   0  0
   -5.2899   -8.4887    0.0000 C   0  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  2 28  1  0
  1  2  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00247>
6.63078414258986

><pIC50 value against TTDS00350>
7.65757731917779

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.7527  -22.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7516  -23.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4664  -23.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1828  -23.2227    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1800  -22.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4646  -21.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8929  -21.9770    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6089  -22.3868    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8898  -21.1520    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2876  -21.9173    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0638  -22.1934    0.0000 S   0  0  0  0  0  0           0  0  0
   10.5640  -21.5373    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0945  -20.8588    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3043  -21.0957    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3888  -21.5563    0.0000 S   0  0  0  0  0  0           0  0  0
   11.8176  -20.8515    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6424  -20.8705    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0339  -21.5935    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8579  -21.6129    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2876  -20.9076    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8873  -20.1813    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0646  -20.1655    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1124  -20.9255    0.0000 Br  0  0  0  0  0  0           0  0  0
    6.4621  -21.1580    0.0000 Cl  0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 20 23  1  0     0  0
  5  6  2  0     0  0
  6 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.28232949699774

><pIC50 value against TTDS00350>
6.64781748188864

$$$$

          11280715522D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    1.3203  -18.1898    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5205  -17.9732    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0673  -18.6669    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5870  -19.3123    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3613  -19.0174    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.7565  -18.7079    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1329  -19.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9570  -19.4798    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0580  -20.8629    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6854  -20.1295    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0482  -19.4655    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0014  -20.2901    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6911  -20.7410    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4280  -20.3686    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4709  -19.5406    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7805  -19.0933    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2269  -17.2024    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3714  -20.1084    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8859  -20.9067    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3350  -20.2131    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1336  -20.4257    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1780  -21.2510    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4070  -21.5482    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1042  -20.7113    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.1191  -20.8186    0.0000 I   0  0  0  0  0  0           0  0  0
 11 12  2  0     0  0
  3  6  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  5 11  1  0     0  0
  7  8  2  0     0  0
  2 17  2  0     0  0
  8 20  1  0     0  0
  4 18  2  0     0  0
 19 20  2  0     0  0
  3  4  1  0     0  0
 19  9  1  0     0  0
  4  5  1  0     0  0
  9 10  2  0     0  0
 10  7  1  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
  5  1  1  0     0  0
 10 24  1  0     0  0
  1  2  1  0     0  0
 14 25  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00350>
5.60205999132796

$$$$

  CDK    9/16/09,9:59

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.6020  -24.0519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210  -24.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454  -25.2739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034  -23.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282  -24.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532  -24.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466  -25.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116  -24.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060  -23.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615  -25.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519  -26.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668  -27.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271  -26.5016    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8541  -27.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683  -28.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940  -28.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5035  -27.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0869  -27.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167  -25.3079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929  -24.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5508  -22.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808  -22.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862  -22.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681  -21.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382  -21.1385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264  -21.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 22  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.59006687666871

><pIC50 value against TTDS00350>
6.01322826573375

$$$$

  CDK    9/16/09,9:50

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.8333  -10.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333  -11.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454  -11.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454  -10.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574  -10.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573  -11.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0429  -11.7522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5285  -11.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0430  -10.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978  -12.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5454   -9.4292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598   -9.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9731   -9.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6871   -9.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6875   -8.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680   -7.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2570   -8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014   -7.7823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.1125   -7.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8179   -8.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9844   -7.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3923   -6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9753   -5.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4093   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8257   -9.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195  -11.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4044  -11.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207  -12.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048  -12.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568  -12.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4601  -12.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0119  -11.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7572  -10.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455  -10.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972  -11.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  4  2  0  0  0  0 
 18 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 20 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 10 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.42481215507234

><pIC50 value against TTDS00350>
6.20342566678957

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.1409   -8.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396   -9.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8517   -9.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8497   -7.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -8.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5675   -9.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -9.4510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   -8.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3568   -8.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -7.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157   -7.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1178   -5.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3083   -5.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578   -6.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6117  -10.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589  -10.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3134  -11.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1204  -11.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6722  -11.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147  -10.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458   -7.1319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -4.9754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -4.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 13 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.8

><pIC50 value against TTDS00350>
6.39794000867204

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    6.7986  -18.4458    0.0000 N   0  0
    6.7974  -19.2732    0.0000 C   0  0
    7.5122  -19.6860    0.0000 N   0  0
    7.5104  -18.0330    0.0000 C   0  0
    8.2258  -18.4422    0.0000 C   0  0
    8.2261  -19.2732    0.0000 C   0  0
    9.0173  -19.5281    0.0000 N   0  0
    9.5049  -18.8573    0.0000 N   0  0
    9.0161  -18.1852    0.0000 C   0  0
    9.4262  -17.4720    0.0000 C   0  0
   10.2524  -17.4717    0.0000 C   0  0
   10.6634  -16.7573    0.0000 C   0  0
   10.2494  -16.0427    0.0000 C   0  0
    9.4202  -16.0469    0.0000 C   0  0
    9.0129  -16.7619    0.0000 C   0  0
    7.5080  -17.2080    0.0000 N   0  0
    9.4287  -20.2432    0.0000 C   0  0
    9.0151  -20.9570    0.0000 C   0  0
   10.2537  -20.2445    0.0000 C   0  0
   10.6596  -15.3268    0.0000 N   0  0
   11.4884  -16.7561    0.0000 O   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
M  END

><pIC50 value against TTDS00247>
7.39794000867204

><pIC50 value against TTDS00350>
6.68193666503724

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    7.4152    0.3375    0.0000 N   0  0
    7.4141   -0.4898    0.0000 C   0  0
    8.1289   -0.9027    0.0000 N   0  0
    8.1271    0.7503    0.0000 C   0  0
    8.8425    0.3412    0.0000 C   0  0
    8.8427   -0.4899    0.0000 C   0  0
    9.6332   -0.7457    0.0000 N   0  0
   10.1215   -0.0740    0.0000 N   0  0
    9.6328    0.5982    0.0000 C   0  0
   10.0429    1.3113    0.0000 C   0  0
   10.8690    1.3116    0.0000 C   0  0
   11.2800    2.0260    0.0000 C   0  0
   10.8661    2.7407    0.0000 C   0  0
   10.0368    2.7364    0.0000 C   0  0
    9.6295    2.0214    0.0000 C   0  0
    8.1246    1.5753    0.0000 N   0  0
   10.0337   -1.4670    0.0000 C   0  0
   10.8586   -1.4807    0.0000 C   0  0
    9.6094   -2.1744    0.0000 C   0  0
   11.2763    3.4565    0.0000 O   0  0
   12.1050    2.0272    0.0000 F   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
M  END

><pIC50 value against TTDS00247>
7.36653154442041

><pIC50 value against TTDS00350>
6.17783192063198

$$$$

          08180812472D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   15.4967   -3.7949    0.0000 N   0  3  3  0  0  0           0  0  0
   14.9092   -4.3782    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2824   -5.1172    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1007   -4.9906    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2330   -4.1734    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7819   -2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7807   -3.3857    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4956   -3.7985    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2120   -3.3852    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2091   -2.5547    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4938   -2.1455    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9236   -3.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9235   -4.6219    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6378   -5.0332    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6338   -3.3827    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3486   -3.7903    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3497   -4.6210    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0657   -5.0331    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7852   -4.6191    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7841   -3.7884    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0635   -3.3717    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6388   -5.8582    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9221   -2.1395    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4954   -4.6235    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.4996   -5.0316    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2141   -4.6192    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9251   -5.0348    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6391   -4.6231    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6396   -3.7972    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9202   -3.3848    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2091   -3.7989    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3536   -3.3838    0.0000 O   0  0  0  0  0  0           0  0  0
   14.0686   -3.7954    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7825   -3.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9042   -3.0750    0.0000 O   0  5  0  0  0  0           0  0  0
  3  4  1  0     0  0
  8  9  2  0     0  0
  4  5  1  0     0  0
  9 10  1  0     0  0
  5  1  1  0     0  0
 16 21  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 10 11  2  0     0  0
 14 22  1  0     0  0
 11  6  1  0     0  0
 10 23  1  0     0  0
  1  2  1  0     0  0
  8 24  1  0     0  0
 19 25  1  0     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
  6  7  2  0     0  0
 26 27  2  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
 14 17  2  0     0  0
 28 29  2  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 16 15  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
 15 12  1  0     0  0
 29 32  1  0     0  0
  9 12  1  0     0  0
 32 33  1  0     0  0
 16 17  1  0     0  0
 33 34  1  0     0  0
 34  1  1  0     0  0
  7  8  1  0     0  0
  1 35  1  0     0  0
M  CHG  2   1   1  35  -1
M  END

><pIC50 value against TTDS00247>
8.14146280243036

><pIC50 value against TTDS00350>
8.6903698325741

$$$$

  CDK    9/16/09,9:50

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.5542   -1.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -3.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782   -2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -3.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -1.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0186   -3.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223    0.9594    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1132    2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961    3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403   -3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -3.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777   -3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1809   -3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328   -2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780   -2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   -2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4330   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  4  2  0  0  0  0 
 18 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 20 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 10 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 12  1  0  0  0  0 
 31 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.18177410638604

><pIC50 value against TTDS00350>
7.26520017041115

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.7810  -25.7816    0.0000 N   0  0
   13.7798  -26.6089    0.0000 C   0  0
   14.4946  -27.0217    0.0000 N   0  0
   14.4927  -25.3688    0.0000 C   0  0
   15.2081  -25.7780    0.0000 C   0  0
   15.2084  -26.6089    0.0000 C   0  0
   16.0007  -26.8633    0.0000 N   0  0
   16.4871  -26.1930    0.0000 N   0  0
   15.9983  -25.5210    0.0000 C   0  0
   16.4085  -24.8078    0.0000 C   0  0
   17.2345  -24.8075    0.0000 C   0  0
   16.4024  -23.3828    0.0000 C   0  0
   15.9951  -24.0978    0.0000 C   0  0
   14.4903  -24.5438    0.0000 N   0  0
   17.2303  -23.3781    0.0000 C   0  0
   17.6421  -24.0942    0.0000 C   0  0
   18.4663  -24.0947    0.0000 C   0  0
   18.8796  -23.3797    0.0000 C   0  0
   18.4629  -22.6629    0.0000 C   0  0
   17.6400  -22.6660    0.0000 N   0  0
   16.4222  -27.5724    0.0000 C   0  0
   16.0186  -28.2920    0.0000 C   0  0
   17.2470  -27.5621    0.0000 C   0  0
   18.8728  -21.9471    0.0000 Cl  0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00247>
5.56863623584101

><pIC50 value against TTDS00350>
5.42021640338319

$$$$

          11280715522D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   11.7873  -12.1654    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9873  -11.9488    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5339  -12.6427    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0538  -13.2883    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8283  -12.9932    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7100  -12.6836    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3334  -13.4176    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5092  -13.4557    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1327  -14.1889    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5802  -14.8830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4083  -14.8392    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7811  -14.1056    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5154  -13.4414    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4686  -14.2662    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1585  -14.7173    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8955  -14.3447    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9385  -13.5165    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2479  -13.0692    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6937  -11.1778    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8382  -14.0846    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5868  -14.7949    0.0000 I   0  0  0  0  0  0           0  0  0
  5  1  1  0     0  0
 10 11  1  0     0  0
  1  2  1  0     0  0
 11 12  2  0     0  0
 12  7  1  0     0  0
  3  6  2  0     0  0
 13 14  2  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  5 13  1  0     0  0
  8  9  1  0     0  0
  2 19  2  0     0  0
  4  5  1  0     0  0
  4 20  2  0     0  0
  9 10  2  0     0  0
 16 21  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.36653154442041

><pIC50 value against TTDS00350>
6.22184874961636

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  2  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 12  2  0     0  0
 15 14  1  0     0  0
 16 13  2  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 22  2  0     0  0
 20 21  2  0     0  0
 21 12  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 18  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 15 23  2  0     0  0
 18 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.09258863922541

><pIC50 value against TTDS00350>
5.78251605578609

$$$$

          11280715012D 1   1.00000     0.00000     0

 41 42  0     1  0            999 V2000
    9.9792  -12.2042    0.0000 P   0  0  3  0  0  0           0  0  0
    9.9792  -11.1625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2792   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -8.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0792   -7.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3792   -8.0417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.4750   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0792  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417  -12.2042    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8792   -7.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -9.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792   -6.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1875  -10.1875    0.0000 F   0  0  0  0  0  0           0  0  0
   10.8042  -11.4042    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9792  -13.2417    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0167  -12.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6750   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8792   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1792  -11.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -9.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792   -4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2792  -10.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7792   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6792   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -9.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8792   -6.3500    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792   -5.9625    0.0000 C   0  0  3  0  0  0           0  0  0
   12.6792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5792   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4792   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3792   -4.9167    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  6  1  0     0  0
  5  3  1  0     0  0
  6  5  1  0     0  0
  7 16  1  6     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  8  1  0     0  0
 11  1  2  0     0  0
 12  4  1  0     0  0
 13 26  1  0     0  0
 14  4  2  0     0  0
 15  3  2  0     0  0
 16 27  1  0     0  0
 17  2  1  0     0  0
 18  2  1  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
  6 21  1  1     0  0
 22 10  2  0     0  0
 23 13  2  0     0  0
 24  9  2  0     0  0
 25  9  1  0     0  0
 26 21  1  0     0  0
 27 30  1  0     0  0
 28 13  1  0     0  0
 29 24  1  0     0  0
 30 25  2  0     0  0
 31 12  1  0     0  0
 32 31  1  0     0  0
 33 10  1  0     0  0
 34 12  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
 37 35  1  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
 40 38  1  0     0  0
 41 40  1  0     0  0
 29 27  2  0     0  0
 39 41  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.46852108295775

><pIC50 value against TTDS00350>
5.76955107862173

$$$$

  CDK    9/16/09,9:59

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.9910    2.1844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0100    1.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7347    0.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6925    2.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4177    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4427    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2363    1.1658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7015    1.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1956    2.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6514    0.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2415   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6566   -0.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4165   -0.2662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2438   -1.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6582   -2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4841   -2.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8938   -1.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4770   -0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3055    0.9280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5815    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6699    3.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3728    3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0983    3.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8012    3.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9001   -3.1117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 16 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.58335949266172

><pIC50 value against TTDS00350>
6.24412514432751

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.6431  -18.5500    0.0000 N   0  0
   -5.6443  -19.3773    0.0000 C   0  0
   -4.9294  -19.7902    0.0000 N   0  0
   -4.9312  -18.1372    0.0000 C   0  0
   -4.2159  -18.5463    0.0000 C   0  0
   -4.2156  -19.3774    0.0000 C   0  0
   -3.4251  -19.6332    0.0000 N   0  0
   -2.9368  -18.9615    0.0000 N   0  0
   -3.4256  -18.2893    0.0000 C   0  0
   -3.0154  -17.5762    0.0000 C   0  0
   -2.1893  -17.5759    0.0000 C   0  0
   -1.7783  -16.8615    0.0000 C   0  0
   -2.1922  -16.1468    0.0000 C   0  0
   -3.0215  -16.1511    0.0000 C   0  0
   -3.4288  -16.8661    0.0000 C   0  0
   -4.9337  -17.3122    0.0000 N   0  0
   -1.7821  -15.4310    0.0000 Cl  0  0
   -0.9533  -16.8603    0.0000 O   0  0
   -3.1682  -20.4174    0.0000 C   0  0  2  0  0  0
   -3.6528  -21.0851    0.0000 C   0  0
   -3.1675  -21.7523    0.0000 C   0  0
   -2.3830  -21.4969    0.0000 N   0  0
   -2.3835  -20.6720    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00247>
7.52287874528034

><pIC50 value against TTDS00350>
6.29670862188134

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.3499  -22.0551    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3511  -22.8816    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6371  -23.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6389  -21.6429    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0757  -22.0515    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0760  -22.8816    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8656  -23.1380    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8652  -21.7948    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3546  -22.4700    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1481  -22.2132    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1490  -21.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3561  -21.1207    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8143  -22.6982    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7272  -23.5177    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9731  -23.8484    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8858  -24.6671    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5524  -25.1531    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3084  -24.8145    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3920  -23.9968    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0632  -23.2893    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0639  -24.1134    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0654  -21.6391    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7790  -22.0513    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9763  -25.2973    0.0000 F   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
  2  3  1  0     0  0
 10 13  1  0     0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  7  9  1  0     0  0
 15 16  1  0     0  0
  8  5  1  0     0  0
 16 17  2  0     0  0
  8  9  1  0     0  0
 17 18  1  0     0  0
  1  2  2  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  2 20  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  1 22  1  0     0  0
  9 10  2  0     0  0
 18 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.73282827159699

><pIC50 value against TTDS00350>
7.65757731917779

$$$$

          11280715482D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    9.3792   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -0.5250    0.0000 S   0  0  0  0  0  0           0  0  0
    8.1167   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6000   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917    0.4583    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -2.0167    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5167    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5167    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2542    0.0625    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2375    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2375    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.1917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1417   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8125   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8500   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    2.1250    0.0000 Cl  0  0  0  0  0  0           0  0  0
   12.9542    2.1208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.5625   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9542    0.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1417   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6792    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11  8  2  0     0  0
 12 16  2  0     0  0
 13 14  2  0     0  0
 14  8  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17 15  3  0     0  0
 18 13  1  0     0  0
 19 11  1  0     0  0
 20 24  1  0     0  0
 21 30  1  0     0  0
 22 10  2  0     0  0
 23 33  1  0     0  0
 24 23  1  0     0  0
 25 12  1  0     0  0
 26 16  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 27  1  0     0  0
 30 28  1  0     0  0
 31 14  1  0     0  0
 32 18  1  0     0  0
 33 26  2  0     0  0
 34 19  1  0     0  0
 35 21  1  0     0  0
 36 34  1  0     0  0
  5  3  2  0     0  0
  9 22  1  0     0  0
 18 19  2  0     0  0
 23 25  2  0     0  0
 29 21  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.88605664769316

><pIC50 value against TTDS00350>
8.88605664769316

$$$$

  CDK    9/16/09,9:59
 
 21 23  0  0  0  0  0  0  0  0999 V2000
    0.7909    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159    0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6159   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7909   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -1.3492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -0.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1679   -1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4466   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0966   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9216   -0.3572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  1  6  1  0  0  0  0 
  7  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  3  8  2  0  0  0  0 
  4  9  1  0  0  0  0 
 10 11  1  0  0  0  0 
 10 13  1  0  0  0  0 
 10 12  1  0  0  0  0 
  2 10  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 14 19  2  0  0  0  0 
 17 20  1  0  0  0  0 
  6 14  1  0  0  0  0 
  5 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00350>
6.2839966563652

$$$$

          11280715522D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
    5.0597   -0.4370    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0586   -1.2634    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7726   -1.6759    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7708   -0.0247    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4855   -0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4903   -1.2589    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2769   -1.5095    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7583   -0.8387    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2691   -0.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5196    0.6078    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3261    0.7828    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5762    1.5672    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0209    2.1773    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2123    1.9977    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9658    1.2136    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2699    2.9629    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7683    0.7994    0.0000 N   0  0  0  0  0  0           0  0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
  2  3  2  0     0  0
 12 13  2  0     0  0
  3  6  1  0     0  0
 13 14  1  0     0  0
  1  2  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  9 10  1  0     0  0
  5  4  2  0     0  0
 13 16  1  0     0  0
  6  7  2  0     0  0
  4 17  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00350>
6.30102999566398

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    8.5152    0.8042    0.0000 N   0  0
    8.5141   -0.0232    0.0000 C   0  0
    9.2289   -0.4360    0.0000 N   0  0
    9.2271    1.2170    0.0000 C   0  0
    9.9425    0.8078    0.0000 C   0  0
    9.9427   -0.0232    0.0000 C   0  0
   10.7332   -0.2798    0.0000 N   0  0
   11.2215    0.3927    0.0000 N   0  0
   10.7328    1.0648    0.0000 C   0  0
   11.1429    1.7780    0.0000 C   0  0
   11.9690    1.7783    0.0000 C   0  0
   12.3800    2.4927    0.0000 C   0  0
   11.9661    3.2073    0.0000 C   0  0
   11.1368    3.2031    0.0000 C   0  0
   10.7295    2.4881    0.0000 C   0  0
    9.2246    2.0420    0.0000 N   0  0
   13.2050    2.4939    0.0000 O   0  0
   10.7204    3.9153    0.0000 Br  0  0
   10.9883   -1.0644    0.0000 C   0  0
   10.4365   -1.6776    0.0000 C   0  0
   11.7954   -1.2357    0.0000 C   0  0
   13.6186    1.7800    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 17 22  1  0
M  END

><pIC50 value against TTDS00247>
6.54363396687096

><pIC50 value against TTDS00350>
5.82390874094432

$$$$

  SciTegic01311317052D

 28 31  0  0  0  0            999 V2000
    4.9986  -16.2625    0.0000 N   0  0
    4.9974  -17.0898    0.0000 C   0  0
    5.7122  -17.5027    0.0000 N   0  0
    5.7104  -15.8497    0.0000 C   0  0
    7.2171  -16.0002    0.0000 C   0  0
    6.4258  -16.2588    0.0000 C   0  0
    6.4284  -17.0920    0.0000 C   0  0
    7.2230  -17.3453    0.0000 N   0  0
    7.7075  -16.6684    0.0000 N   0  0
    7.6410  -18.0566    0.0000 C   0  0
    8.4660  -18.0502    0.0000 C   0  0
    8.8840  -18.7615    0.0000 Cl  0  0
    8.8730  -17.3326    0.0000 C   0  0
    9.6987  -17.3296    0.0000 C   0  0
   10.1056  -16.6128    0.0000 C   0  0
    9.6876  -15.9005    0.0000 C   0  0
    8.8583  -15.9096    0.0000 C   0  0
    8.4552  -16.6269    0.0000 C   0  0
    5.7080  -15.0247    0.0000 N   0  0
    4.9923  -14.6143    0.0000 C   0  0
    4.2790  -15.0290    0.0000 C   0  0
    3.5635  -14.6157    0.0000 C   0  0
    2.8508  -15.0296    0.0000 C   0  0
    2.8528  -15.8555    0.0000 C   0  0
    3.5735  -16.2657    0.0000 C   0  0
    4.2833  -15.8494    0.0000 C   0  0
    2.1401  -16.2711    0.0000 F   0  0
   10.0936  -15.1824    0.0000 Cl  0  0
  3  7  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  6  4  2  0
 15 16  2  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
  4 19  1  0
  9  5  2  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
  6  7  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  2  3  1  0
 24 27  1  0
 11 13  1  0
 16 28  1  0
M  END

><pIC50 value against TTDS00247>
6.09691001300806

><pIC50 value against TTDS00350>
7.09691001300806

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -6.1277    0.8334    0.0000 N   0  0
   -6.1266    0.0060    0.0000 C   0  0
   -5.4086   -0.4069    0.0000 N   0  0
   -5.4104    1.2461    0.0000 C   0  0
   -4.6950    0.8370    0.0000 C   0  0
   -4.6948    0.0060    0.0000 C   0  0
   -3.9043   -0.2506    0.0000 N   0  0
   -3.4160    0.4219    0.0000 N   0  0
   -3.9047    1.0940    0.0000 C   0  0
   -3.4946    1.8072    0.0000 C   0  0
   -2.6685    1.8074    0.0000 C   0  0
   -2.2575    2.5219    0.0000 C   0  0
   -2.6714    3.2365    0.0000 C   0  0
   -3.5007    3.2322    0.0000 C   0  0
   -3.9080    2.5172    0.0000 C   0  0
   -5.4129    2.0711    0.0000 N   0  0
   -2.2612    3.9523    0.0000 F   0  0
   -1.4325    2.5231    0.0000 O   0  0
   -3.6497   -1.0393    0.0000 C   0  0  1  0  0  0
   -4.1344   -1.7069    0.0000 C   0  0
   -3.6493   -2.3742    0.0000 C   0  0
   -2.8647   -2.1190    0.0000 O   0  0
   -2.8650   -1.2941    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDS00247>
7.85387196432176

><pIC50 value against TTDS00350>
7.67778070526608

$$$$

          11290712382D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    1.3706  -12.2444    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0870  -11.8310    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0841  -11.0005    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3688  -10.5914    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6557  -11.8315    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6581  -11.0018    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0582  -10.5867    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7773  -11.0002    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7756  -11.8331    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0587  -12.2445    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7971  -10.5853    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5100  -10.1729    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3670   -9.7664    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0806   -9.3524    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7963   -9.7685    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5095   -9.3552    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5082   -8.5293    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7878   -8.1232    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0777   -8.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2202   -8.1126    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.3622   -8.1233    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2246   -9.7665    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9384   -9.3529    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4891  -12.2473    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2397  -11.9121    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7903  -12.5265    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3761  -13.2400    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5696  -13.0664    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6110  -12.4422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9483  -11.6893    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4598  -11.0201    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7939  -10.2697    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6145  -10.1811    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.1000  -10.8493    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7649  -11.6061    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9490   -9.4269    0.0000 C   0  0  0  0  0  0           0  0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  6  1  0     0  0
 17 20  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 16 22  1  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  3 11  1  0     0  0
  9 24  1  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 11 12  3  0     0  0
  5  6  2  0     0  0
  4 13  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
  2  3  1  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.56863623584101

><pIC50 value against TTDS00350>
9.36653154442041

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -0.2391  -25.3402    0.0000 N   0  0
   -0.2403  -26.1683    0.0000 C   0  0
    0.4751  -26.5816    0.0000 N   0  0
    0.4733  -24.9271    0.0000 C   0  0
    1.1894  -25.3366    0.0000 C   0  0
    1.1897  -26.1683    0.0000 C   0  0
    1.9828  -26.4230    0.0000 N   0  0
    2.4697  -25.7521    0.0000 N   0  0
    1.9804  -25.0793    0.0000 C   0  0
    2.3909  -24.3655    0.0000 C   0  0
    3.2179  -24.3653    0.0000 C   0  0
    2.3849  -22.9391    0.0000 N   0  0
    1.9772  -23.6548    0.0000 C   0  0
    0.4709  -24.1013    0.0000 N   0  0
    2.4046  -27.1329    0.0000 C   0  0
    2.0008  -27.8531    0.0000 C   0  0
    3.2304  -27.1225    0.0000 C   0  0
    3.2151  -22.9358    0.0000 C   0  0
    3.6259  -23.6512    0.0000 C   0  0
    4.4331  -23.4816    0.0000 C   0  0
    4.5214  -22.6614    0.0000 C   0  0
    3.7686  -22.3242    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDS00350>
7.65757731917779

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    7.4444   -5.3708    0.0000 N   0  0
    7.4432   -6.1982    0.0000 C   0  0
    8.1581   -6.6110    0.0000 N   0  0
    8.1563   -4.9580    0.0000 C   0  0
    8.8716   -5.3672    0.0000 C   0  0
    8.8719   -6.1982    0.0000 C   0  0
    9.6624   -6.4540    0.0000 N   0  0
   10.1507   -5.7823    0.0000 N   0  0
    9.6619   -5.1102    0.0000 C   0  0
   10.0721   -4.3970    0.0000 C   0  0
   10.8982   -4.3967    0.0000 C   0  0
   11.3092   -3.6823    0.0000 C   0  0
   10.8953   -2.9677    0.0000 C   0  0
   10.0660   -2.9719    0.0000 C   0  0
    9.6587   -3.6869    0.0000 C   0  0
    8.1538   -4.1330    0.0000 N   0  0
   10.0629   -7.1753    0.0000 C   0  0
   10.8878   -7.1891    0.0000 C   0  0
    9.6385   -7.8828    0.0000 C   0  0
   12.1342   -3.6811    0.0000 O   0  0
   12.5478   -4.3950    0.0000 C   0  0
   11.3054   -2.2518    0.0000 O   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 13 22  1  0
M  END

><pIC50 value against TTDS00247>
6.92081875395237

><pIC50 value against TTDS00350>
5.82390874094432

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -4.8389   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8401   -5.7898    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1253   -6.2027    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4088   -5.7894    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4117   -4.9588    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1271   -4.5497    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6988   -4.5436    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9828   -4.9534    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7019   -3.7186    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.3041   -4.4840    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5278   -4.7601    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.0277   -4.1040    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4971   -3.4255    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2874   -3.6624    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7971   -4.1230    0.0000 S   0  0  0  0  0  0           0  0  0
    1.2260   -3.4182    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0507   -3.4372    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4423   -4.1602    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2663   -4.1795    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6960   -3.4742    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2956   -2.7480    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4729   -2.7322    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5208   -3.4921    0.0000 F   0  0  0  0  0  0           0  0  0
   -5.5549   -6.2018    0.0000 F   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 20 23  1  0     0  0
  5  6  2  0     0  0
  2 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.45099673797421

><pIC50 value against TTDS00350>
7.35654732351381

$$$$

  CDK    9/16/09,10:7

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.5191   -9.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5179  -10.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -10.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2280   -8.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9455   -9.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9461  -10.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364  -10.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2243   -9.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7355   -8.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9871   -8.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7945   -8.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0487   -7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967   -6.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6870   -6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4365   -7.5933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2242   -8.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9917  -11.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4385  -11.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6906  -12.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4963  -12.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0496  -12.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7971  -11.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8549   -7.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7485  -13.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5541  -13.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8063  -14.4243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1076  -13.0290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1094   -6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 23 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.7

><pIC50 value against TTDS00350>
6.25963731050576

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
    9.5069   -7.7250    0.0000 C   0  0
    9.5057   -8.5523    0.0000 C   0  0
   10.2206   -8.9652    0.0000 C   0  0
   10.9370   -8.5519    0.0000 C   0  0
   10.9341   -7.7213    0.0000 C   0  0
   10.2188   -7.3122    0.0000 C   0  0
   11.6521   -8.9632    0.0000 N   0  0
   12.3659   -8.5496    0.0000 C   0  0
   13.0777   -8.9614    0.0000 N   0  0
   13.0700   -7.3114    0.0000 C   0  0
   12.3597   -7.7267    0.0000 N   0  0
   13.7902   -7.7226    0.0000 C   0  0
   13.7891   -8.5482    0.0000 C   0  0
   14.5024   -8.9601    0.0000 N   0  0
   15.2172   -8.5476    0.0000 C   0  0
   15.2143   -7.7189    0.0000 C   0  0
   14.5004   -7.3107    0.0000 C   0  0
   14.5022   -9.7851    0.0000 C   0  0
   15.9323   -8.9589    0.0000 O   0  0
   15.9222   -7.3050    0.0000 C   0  0
   16.6385   -7.7164    0.0000 C   0  0
   17.3509   -7.3019    0.0000 C   0  0
   17.3482   -6.4760    0.0000 C   0  0
   16.6271   -6.0664    0.0000 C   0  0
   15.9177   -6.4833    0.0000 C   0  0
   15.2005   -6.0756    0.0000 Cl  0  0
   16.6408   -8.5414    0.0000 Cl  0  0
    8.7909   -8.9643    0.0000 C   0  0
    8.0768   -8.5512    0.0000 O   0  0
    7.3620   -8.9631    0.0000 C   0  0
    6.6479   -8.5501    0.0000 C   0  0
    5.9331   -8.9620    0.0000 C   0  0
    6.6485   -7.7251    0.0000 O   0  0
    5.2189   -8.5489    0.0000 O   0  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  2 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 30 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 31 33  1  0
 15 16  1  0
 32 34  1  0
M  END

><pIC50 value against TTDS00247>
7.18045606445813

><pIC50 value against TTDS00350>
8.30980391997149

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.1872  -16.2237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1860  -17.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982  -17.4630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962  -15.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138  -16.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143  -17.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047  -17.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927  -16.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4038  -15.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6555  -15.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629  -15.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172  -14.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1651  -13.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554  -13.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048  -14.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6587  -18.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058  -18.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3604  -19.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675  -19.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195  -19.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4620  -18.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924  -14.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265  -19.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7844  -19.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.2

><pIC50 value against TTDS00350>
6.69897000433602

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   14.9557    1.0999    0.0000 N   0  0
   14.9545    0.2727    0.0000 C   0  0
   15.6694   -0.1402    0.0000 N   0  0
   15.6676    1.5127    0.0000 C   0  0
   16.3828    1.1036    0.0000 C   0  0
   16.3831    0.2726    0.0000 C   0  0
   17.1736    0.0160    0.0000 N   0  0
   17.6618    0.6884    0.0000 N   0  0
   17.1731    1.3606    0.0000 C   0  0
   17.5832    2.0736    0.0000 C   0  0
   18.4093    2.0739    0.0000 C   0  0
   18.8202    2.7883    0.0000 C   0  0
   18.4064    3.5029    0.0000 C   0  0
   17.5771    3.4986    0.0000 C   0  0
   17.1699    2.7837    0.0000 C   0  0
   15.6651    2.3376    0.0000 N   0  0
   19.6452    2.7895    0.0000 O   0  0
   17.1608    4.2136    0.0000 Br  0  0
   17.4286   -0.7684    0.0000 C   0  0
   16.8768   -1.3817    0.0000 C   0  0
   18.2356   -0.9397    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00247>
7.50863830616573

><pIC50 value against TTDS00350>
7.58502665202918

$$$$

  CDK    9/16/09,10:7

 26 29  0  0  0  0  0  0  0  0999 V2000
   13.7295  -15.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7281  -16.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404  -17.2228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4384  -15.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1559  -15.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1564  -16.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9466  -17.0665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4345  -16.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9457  -15.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1974  -14.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0048  -14.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2591  -13.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7069  -13.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8973  -13.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6468  -14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007  -17.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6478  -18.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9024  -19.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7094  -19.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2614  -18.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039  -18.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4346  -14.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0652  -13.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6167  -14.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0681  -18.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3262  -19.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 20 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.2

><pIC50 value against TTDS00350>
7.30102999566398

$$$$

          11280715222D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8042   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5167   -5.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8000   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9417   -4.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  2  0     0  0
  8  3  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  2  0     0  0
 15 10  1  0     0  0
 16 13  1  0     0  0
 17 18  1  0     0  0
 18 15  2  0     0  0
 19 14  1  0     0  0
 20 16  1  0     0  0
 21 17  1  0     0  0
 22 23  2  0     0  0
 23 12  1  0     0  0
 24 22  1  0     0  0
  2  5  1  0     0  0
 11  7  1  0     0  0
 19 17  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.06803388527183

><pIC50 value against TTDS00350>
6.61978875828839

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   14.9402  -17.8750    0.0000 N   0  0
   14.9391  -18.7023    0.0000 C   0  0
   15.6539  -19.1152    0.0000 N   0  0
   15.6521  -17.4622    0.0000 C   0  0
   16.3675  -17.8713    0.0000 C   0  0
   16.3677  -18.7024    0.0000 C   0  0
   17.1590  -18.9573    0.0000 N   0  0
   17.6465  -18.2865    0.0000 N   0  0
   17.1578  -17.6143    0.0000 C   0  0
   17.5679  -16.9012    0.0000 C   0  0
   18.3940  -16.9009    0.0000 C   0  0
   18.8050  -16.1865    0.0000 C   0  0
   18.3911  -15.4718    0.0000 C   0  0
   17.5618  -15.4761    0.0000 C   0  0
   17.1545  -16.1911    0.0000 C   0  0
   15.6496  -16.6372    0.0000 N   0  0
   17.5704  -19.6724    0.0000 C   0  0
   17.1568  -20.3862    0.0000 C   0  0
   18.3954  -19.6736    0.0000 C   0  0
   18.8013  -14.7560    0.0000 N   0  0
   19.6300  -16.1853    0.0000 O   0  0
   20.0436  -16.8991    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00247>
7.63827216398241

><pIC50 value against TTDS00350>
6.58502665202918

$$$$

  CDK    9/16/09,9:52

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.3760    0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716    0.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0857   -0.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8019    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0847    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0807    2.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0851   -1.0937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7999   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7993   -2.3329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153   -1.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2270   -1.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418   -1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9429   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    0.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5112   -0.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6564   -1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3663   -1.9224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2433   -2.2283    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0749   -0.8016    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6607    1.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6603    2.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9458    0.9681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2325    2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.6161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8022    2.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8052    1.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5202    0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  3  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.61978875828839

><pIC50 value against TTDS00350>
6.61978875828839

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    0.3444  -24.4750    0.0000 N   0  0
    0.3432  -25.3023    0.0000 C   0  0
    1.0581  -25.7152    0.0000 N   0  0
    1.0563  -24.0622    0.0000 C   0  0
    1.7716  -24.4713    0.0000 C   0  0
    1.7719  -25.3024    0.0000 C   0  0
    2.5624  -25.5582    0.0000 N   0  0
    3.0507  -24.8865    0.0000 N   0  0
    2.5619  -24.2143    0.0000 C   0  0
    2.9721  -23.5012    0.0000 C   0  0
    3.7982  -23.5009    0.0000 C   0  0
    4.2092  -22.7865    0.0000 C   0  0
    3.7953  -22.0718    0.0000 C   0  0
    2.9660  -22.0761    0.0000 C   0  0
    2.5587  -22.7911    0.0000 C   0  0
    1.0538  -23.2372    0.0000 N   0  0
    2.9629  -26.2795    0.0000 C   0  0
    3.7878  -26.2932    0.0000 C   0  0
    5.0342  -22.7853    0.0000 O   0  0
    4.2054  -21.3560    0.0000 O   0  0
    5.0304  -21.3533    0.0000 C   0  0
    2.5385  -26.9869    0.0000 C   0  0
    5.4478  -23.4991    0.0000 C   0  0
    3.3708  -26.9917    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 17 22  1  0
 10 11  2  0
 19 23  1  0
 17 24  1  0
M  END

><pIC50 value against TTDS00247>
6.53313237964589

><pIC50 value against TTDS00350>
5.35654732351381

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
    5.3652   -3.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3641   -4.5398    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0789   -4.9527    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7953   -4.5394    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7925   -3.7088    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0771   -3.2997    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5054   -3.2936    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2214   -3.7034    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5023   -2.4686    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9001   -3.2340    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6763   -3.5101    0.0000 S   0  0  0  0  0  0           0  0  0
   10.1765   -2.8540    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7070   -2.1755    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9168   -2.4124    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0013   -2.8730    0.0000 S   0  0  0  0  0  0           0  0  0
   11.4301   -2.1682    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2549   -2.1872    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6464   -2.9102    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4704   -2.9295    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9001   -2.2242    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4998   -1.4980    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6771   -1.4822    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7249   -2.2421    0.0000 Br  0  0  0  0  0  0           0  0  0
    4.6493   -4.9518    0.0000 Cl  0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 20 23  1  0     0  0
  5  6  2  0     0  0
  2 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.66354026615147

><pIC50 value against TTDS00350>
7.32790214206428

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 21  1  0     0  0
 17 16  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20 14  1  0     0  0
 21 20  2  0     0  0
 22 19  1  0     0  0
 23 24  2  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
  5  6  2  0     0  0
 22 16  2  0     0  0
  7 11  1  0     0  0
 15 25  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.61978875828839

><pIC50 value against TTDS00350>
5.92811799269387

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
    9.8832  -24.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819  -25.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5941  -25.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5922  -23.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096  -24.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3101  -25.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1003  -25.3118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5882  -24.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994  -23.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510  -23.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1585  -23.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4127  -22.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8606  -21.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0510  -21.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8005  -22.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3543  -26.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8015  -26.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0561  -27.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8631  -27.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4150  -27.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1576  -26.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5883  -22.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1192  -28.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9257  -28.6108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1819  -29.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9883  -29.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5386  -28.9505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.5

><pIC50 value against TTDS00350>
6

$$$$

          11280715002D 1   1.00000     0.00000     0

 43 44  0     1  0            999 V2000
    6.0542  -14.0500    0.0000 P   0  0  3  0  0  0           0  0  0
    5.8750  -13.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    9.9625   -8.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6625   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8625   -9.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5625   -8.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0625   -9.3167    0.0000 C   0  0  1  0  0  0           0  0  0
   15.3750   -8.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -8.8000    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7625   -8.8000    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6667  -12.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4667   -9.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.2542   -9.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750  -13.8667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6625   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9625   -7.7625    0.0000 O   0  0  0  0  0  0           0  0  0
   12.6625  -10.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0625  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042  -12.0167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.8292  -13.0167    0.0000 F   0  0  0  0  0  0           0  0  0
   15.3917   -7.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2292  -15.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0292  -14.2292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3542   -8.8000    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5625   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7625   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4417  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917  -11.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417  -12.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2667   -9.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6625   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667  -11.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7625   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2875  -10.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417  -12.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5375  -10.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5167  -11.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2542  -10.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4125  -12.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6042  -12.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3917  -13.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5917  -13.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4792  -13.9792    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 10  1  0     0  0
  5  3  1  0     0  0
  6  4  1  0     0  0
  7 18  1  6     0  0
  8 12  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  6  1  0     0  0
 13  9  1  0     0  0
 14  1  2  0     0  0
 15 31  1  0     0  0
 16  3  2  0     0  0
 17  4  2  0     0  0
 18 32  1  0     0  0
 19  2  1  0     0  0
 20  2  1  0     0  0
 21  8  2  0     0  0
 22  1  1  0     0  0
 23  1  1  0     0  0
 24 13  2  0     0  0
 25 15  2  0     0  0
 10 26  1  1     0  0
 12 27  1  6     0  0
 28 11  1  0     0  0
 29 11  2  0     0  0
 30  8  1  0     0  0
 31 26  1  0     0  0
 32 35  2  0     0  0
 33 15  1  0     0  0
 34 28  2  0     0  0
 35 29  1  0     0  0
 36 27  1  0     0  0
 37 36  1  0     0  0
 38 13  1  0     0  0
 39 37  1  0     0  0
 40 37  1  0     0  0
 41 39  1  0     0  0
 42 40  1  0     0  0
 43 42  1  0     0  0
 32 34  1  0     0  0
 43 41  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.30980391997149

><pIC50 value against TTDS00350>
5.92081875395237

$$$$

  CDK    9/16/09,9:50

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.9750  -18.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750  -19.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -19.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -18.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -18.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510  -19.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654  -19.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798  -18.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653  -18.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5105  -20.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7036  -20.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487  -21.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2630  -17.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036  -21.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7493  -22.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0584  -22.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114  -22.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3542  -21.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5485  -16.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8352  -17.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213  -16.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208  -16.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403  -15.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5513  -16.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4069  -15.6281    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3042  -15.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095  -16.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239  -14.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036  -20.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101  -21.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 27  1  0  0  0  0 
  4 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 18 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.08039897621589

><pIC50 value against TTDS00350>
8.44611697335613

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -5.8139  -12.1166    0.0000 N   0  0
   -5.8151  -12.9440    0.0000 C   0  0
   -5.1003  -13.3569    0.0000 N   0  0
   -5.1021  -11.7039    0.0000 C   0  0
   -4.3867  -12.1130    0.0000 C   0  0
   -4.3864  -12.9440    0.0000 C   0  0
   -3.5959  -13.1999    0.0000 N   0  0
   -3.1076  -12.5281    0.0000 N   0  0
   -3.5964  -11.8560    0.0000 C   0  0
   -3.1863  -11.1428    0.0000 C   0  0
   -2.3601  -11.1426    0.0000 C   0  0
   -1.9491  -10.4281    0.0000 C   0  0
   -2.3631   -9.7135    0.0000 C   0  0
   -3.1923   -9.7178    0.0000 C   0  0
   -3.5996  -10.4328    0.0000 C   0  0
   -5.1045  -10.8789    0.0000 N   0  0
   -1.9529   -8.9977    0.0000 Cl  0  0
   -1.1241  -10.4269    0.0000 O   0  0
   -3.1954  -13.9211    0.0000 C   0  0  1  0  0  0
   -2.3705  -13.9349    0.0000 C   0  0
   -3.6198  -14.6286    0.0000 C   0  0
   -1.9700  -14.6562    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  1
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 20 22  1  0
M  END

><pIC50 value against TTDS00247>
7.13667713987954

><pIC50 value against TTDS00350>
6.88605664769316

$$$$

  CDK    9/16/09,9:50

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.2292  -10.6583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292  -11.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412  -11.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412  -10.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532  -10.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6532  -11.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388  -11.7397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9244  -11.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388  -10.4032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936  -12.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5006  -12.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7555  -13.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9412   -9.4167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2006  -14.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549  -14.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626  -15.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557   -9.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3689   -9.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -9.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834   -8.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3639   -7.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528   -8.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973   -7.7698    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.5083   -7.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2137   -8.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802   -7.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583  -13.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185  -14.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3941  -13.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062  -13.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153  -11.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7635  -11.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124  -12.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6259  -12.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4326  -12.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.84466396253494

><pIC50 value against TTDS00350>
7.70996538863748

$$$$

          11280715392D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13 17  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
  3  5  2  0     0  0
  9  7  2  0     0  0
 13 20  1  0     0  0
 22 15  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.27572413039921

><pIC50 value against TTDS00350>
5.85387196432176

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.4527  -14.4208    0.0000 N   0  0
   13.4516  -15.2482    0.0000 C   0  0
   14.1664  -15.6610    0.0000 N   0  0
   14.1646  -14.0080    0.0000 C   0  0
   14.8800  -14.4172    0.0000 C   0  0
   14.8802  -15.2482    0.0000 C   0  0
   15.6727  -15.5026    0.0000 N   0  0
   16.1590  -14.8323    0.0000 N   0  0
   15.6703  -14.1602    0.0000 C   0  0
   16.0804  -13.4470    0.0000 C   0  0
   16.9065  -13.4467    0.0000 C   0  0
   16.0743  -12.0219    0.0000 C   0  0
   15.6670  -12.7369    0.0000 C   0  0
   14.1621  -13.1830    0.0000 N   0  0
   16.9038  -12.0186    0.0000 C   0  0
   17.3141  -12.7333    0.0000 C   0  0
   18.1207  -12.5639    0.0000 N   0  0
   18.2088  -11.7445    0.0000 C   0  0
   17.4567  -11.4076    0.0000 C   0  0
   15.9322  -16.2887    0.0000 C   0  0
   15.4488  -16.9572    0.0000 C   0  0
   15.9351  -17.6236    0.0000 C   0  0
   16.7192  -17.3670    0.0000 C   0  0
   16.7174  -16.5420    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00247>
7.76955107862173

><pIC50 value against TTDS00350>
6.78251605578609

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   -5.7478    0.5959    0.0000 N   0  0
   -5.7489   -0.2315    0.0000 C   0  0
   -5.0340   -0.6445    0.0000 N   0  0
   -5.0358    1.0087    0.0000 C   0  0
   -4.3203    0.5995    0.0000 C   0  0
   -4.3201   -0.2315    0.0000 C   0  0
   -3.5282   -0.4863    0.0000 N   0  0
   -3.0412    0.1844    0.0000 N   0  0
   -3.5300    0.8566    0.0000 C   0  0
   -3.1199    1.5698    0.0000 C   0  0
   -2.2937    1.5700    0.0000 C   0  0
   -3.1260    2.9949    0.0000 N   0  0
   -3.5333    2.2799    0.0000 C   0  0
   -5.0383    1.8337    0.0000 N   0  0
   -2.2966    2.9992    0.0000 C   0  0
   -1.8861    2.2835    0.0000 C   0  0
   -1.0628    2.2822    0.0000 C   0  0
   -0.6491    2.9959    0.0000 C   0  0
   -1.0647    3.7124    0.0000 C   0  0
   -1.8867    3.7102    0.0000 C   0  0
   -3.1278   -1.2076    0.0000 C   0  0
   -2.3028   -1.2215    0.0000 C   0  0
   -3.5522   -1.9152    0.0000 C   0  0
   -4.3583    2.2761    0.0000 Cl  0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 13 24  1  0
M  END

><pIC50 value against TTDS00247>
5.67778070526608

><pIC50 value against TTDS00350>
5.69897000433602

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
    0.7277   -6.0583    0.0000 N   0  0
    0.7266   -6.8857    0.0000 C   0  0
    1.4414   -7.2985    0.0000 N   0  0
    1.4396   -5.6455    0.0000 C   0  0
    2.1550   -6.0547    0.0000 C   0  0
    2.1552   -6.8857    0.0000 C   0  0
    2.9477   -7.1401    0.0000 N   0  0
    3.4340   -6.4698    0.0000 N   0  0
    2.9453   -5.7977    0.0000 C   0  0
    3.3554   -5.0845    0.0000 C   0  0
    4.1815   -5.0842    0.0000 C   0  0
    3.3493   -3.6594    0.0000 C   0  0
    2.9420   -4.3744    0.0000 C   0  0
    1.4371   -4.8205    0.0000 N   0  0
    4.1788   -3.6561    0.0000 C   0  0
    4.5891   -4.3708    0.0000 C   0  0
    5.3957   -4.2014    0.0000 C   0  0
    5.4838   -3.3820    0.0000 C   0  0
    4.7327   -3.0441    0.0000 O   0  0
    3.2072   -7.9262    0.0000 C   0  0
    2.7238   -8.5947    0.0000 C   0  0
    3.2101   -9.2611    0.0000 C   0  0
    3.9942   -9.0045    0.0000 C   0  0
    3.9924   -8.1795    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00247>
6.85387196432176

><pIC50 value against TTDS00350>
6.04914854111145

$$$$

  Mrv0541 04051115152D          

 24 27  0  0  0  0            999 V2000
    0.1175    3.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    3.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9921    2.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570    2.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    1.5515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4870    0.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    1.7090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    1.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7826    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021    0.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2570   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0640   -0.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2950   -1.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -1.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218   -2.9219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4698   -3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -1.6957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3808   -2.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 11  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.76955107862173

><pIC50 value against TTDS00350>
6.76955107862173

$$$$

          08180812482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.9111  -26.3166    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9099  -27.1440    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6247  -27.5569    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3412  -27.1435    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3383  -26.3130    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6229  -25.9039    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0512  -25.8978    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7672  -26.3076    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0481  -25.0728    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4459  -25.8381    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2222  -26.1142    0.0000 S   0  0  0  0  0  0           0  0  0
   10.7223  -25.4581    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2529  -24.7797    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4626  -25.0166    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5471  -25.4771    0.0000 S   0  0  0  0  0  0           0  0  0
   11.9760  -24.7723    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8007  -24.7913    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1923  -25.5144    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0163  -25.5337    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4460  -24.8284    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0456  -24.1022    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2229  -24.0864    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6205  -25.0789    0.0000 Cl  0  0  0  0  0  0           0  0  0
   15.2708  -24.8463    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6677  -25.5695    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  6 23  1  0     0  0
  5  6  2  0     0  0
 20 24  1  0     0  0
  6  1  1  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.5654310959658

><pIC50 value against TTDS00350>
5.89962945488244

$$$$

  CDK    9/16/09,9:50

 37 41  0  0  0  0  0  0  0  0999 V2000
   -1.9417   -9.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417   -9.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296  -10.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -8.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -9.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679  -10.1314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -9.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680   -8.7948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5228  -10.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298  -11.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5846  -11.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2296   -7.8083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0297  -12.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840  -13.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918  -13.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -7.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -7.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121   -7.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9125   -6.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1930   -6.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -6.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -6.1614    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -5.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0429   -6.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -5.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875  -12.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477  -12.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232  -12.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353  -11.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553  -10.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3702   -9.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0820  -10.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850  -11.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701  -11.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6521  -11.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8005  -11.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
 31 32  1  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 27 12  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  2 31  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.33724216831843

><pIC50 value against TTDS00350>
9.33724216831843

$$$$

          11280715562D 1   1.00000     0.00000     0

105108  0     1  0            999 V2000
   10.7042  -11.1042    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4250   -3.0625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6667  -11.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042  -12.0042    0.0000 P   0  0  3  0  0  0           0  0  0
    3.4250  -11.1042    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.1083   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9917   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0667   -6.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6917   -8.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1042  -10.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417  -10.2042    0.0000 C   0  0  1  0  0  0           0  0  0
   11.3167  -10.2667    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.8125   -3.9042    0.0000 C   0  0  2  0  0  0           0  0  0
    7.5875   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1167   -3.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -5.7542    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2583   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3667   -7.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3417   -5.7042    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8167   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4250   -7.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0250   -8.4042    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4417   -4.9792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8667   -6.6042    0.0000 C   0  0  1  0  0  0           0  0  0
   12.4917   -2.2292    0.0000 C   0  0  2  0  0  0           0  0  0
   13.1917   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -9.3042    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2125   -4.8042    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4667   -7.5042    0.0000 C   0  0  1  0  0  0           0  0  0
    2.9042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750  -11.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417  -12.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -3.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417   -5.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250  -12.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8000   -1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9792   -9.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2583   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
   13.0792   -6.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0875   -1.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.1042   -8.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4250   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1042   -3.7750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2125   -6.6042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -9.3042    0.0000 O   0  0  0  0  0  0           0  0  0
   13.4542   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -7.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417  -10.7042    0.0000 F   0  0  0  0  0  0           0  0  0
    4.1417  -11.7042    0.0000 F   0  0  0  0  0  0           0  0  0
   14.2042   -1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   11.4750   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917  -12.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917  -12.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042   -3.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5417  -12.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875   -5.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3042   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4250   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3958   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667   -9.3042    0.0000 C   0  0  2  0  0  0           0  0  0
   11.3167  -11.9500    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4125   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3542   -7.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.3417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5417  -11.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3750   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3417   -2.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   14.1542   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8667   -0.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7708   -0.8667    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5417   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0250   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9875  -12.0042    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1958   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417   -9.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8292   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5292   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8667   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3042  -10.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4250   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2417   -2.1042    0.0000 O   0  0  0  0  0  0           0  0  0
   12.3042  -11.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4125   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1542   -1.0250    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -8.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542   -8.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750   -9.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0292   -6.3042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8500   -0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1375   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 34  1  0     0  0
  6  2  1  0     0  0
  7 13  1  0     0  0
  8 21  1  0     0  0
  9 22  1  0     0  0
 10  7  1  0     0  0
 11 12  1  0     0  0
 12  3  1  0     0  0
 13  1  1  0     0  0
 14  8  1  0     0  0
 15 11  1  0     0  0
 16 27  1  0     0  0
 17 25  1  0     0  0
 18 23  1  0     0  0
 19 26  1  0     0  0
 20  9  1  0     0  0
 21 32  1  0     0  0
 22 10  1  0     0  0
 23 28  1  0     0  0
 24 16  1  0     0  0
 25 33  1  0     0  0
 26 31  1  0     0  0
 27 20  1  0     0  0
 28 17  1  0     0  0
 29 24  1  0     0  0
 30 29  1  0     0  0
 31 15  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 67  1  0     0  0
 35  4  2  0     0  0
 36  3  2  0     0  0
 37 73  1  0     0  0
 38 75  1  0     0  0
 39 76  1  0     0  0
 40 74  1  0     0  0
 41  6  2  0     0  0
 42  7  2  0     0  0
 43  8  2  0     0  0
 44  9  2  0     0  0
 45  6  1  0     0  0
 46 15  2  0     0  0
 47 17  2  0     0  0
 48 16  2  0     0  0
 49 18  2  0     0  0
 50 19  2  0     0  0
 27 51  1  6     0  0
 28 52  1  6     0  0
 53  5  1  0     0  0
 54  5  1  0     0  0
 55 30  2  0     0  0
 29 56  1  1     0  0
 57  4  1  0     0  0
 58  4  1  0     0  0
 59 37  2  0     0  0
 60 39  2  0     0  0
 61 40  2  0     0  0
 62 38  2  0     0  0
 32 63  1  1     0  0
 33 64  1  1     0  0
 31 65  1  6     0  0
 66 86  1  0     0  0
 67 87  2  0     0  0
 45 68  1  1     0  0
 12 69  1  1     0  0
 70  1  1  0     0  0
 71  2  1  0     0  0
 22 72  1  1     0  0
 73 63  1  0     0  0
 74 65  1  0     0  0
 75 64  1  0     0  0
 76 68  1  0     0  0
 77 52  1  0     0  0
 78 37  1  0     0  0
 79 51  1  0     0  0
 80 30  1  0     0  0
 81 45  1  0     0  0
 82 91  2  0     0  0
 83 38  1  0     0  0
 84 40  1  0     0  0
 85 39  1  0     0  0
 86 77  2  0     0  0
 87 77  1  0     0  0
 88 79  1  0     0  0
 89 79  2  0     0  0
 90 88  2  0     0  0
 91 89  1  0     0  0
 13 92  1  6     0  0
 14 93  1  6     0  0
 94 82  1  0     0  0
 95 70  1  0     0  0
 96 93  1  0     0  0
 97 56  1  0     0  0
 98 69  1  0     0  0
 99 72  1  0     0  0
 69100  1  6     0  0
 72101  1  6     0  0
102 97  1  0     0  0
103 97  1  0     0  0
104 99  1  0     0  0
105 98  1  0     0  0
 95 92  1  0     0  0
 90 82  1  0     0  0
 34 66  2  0     0  0
 71 96  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.25963731050576

><pIC50 value against TTDS00350>
5.74472749489669

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   14.0694   -5.2541    0.0000 N   0  0
   14.0682   -6.0815    0.0000 C   0  0
   14.7831   -6.4944    0.0000 N   0  0
   14.7813   -4.8414    0.0000 C   0  0
   15.4966   -5.2505    0.0000 C   0  0
   15.4969   -6.0815    0.0000 C   0  0
   16.2874   -6.3381    0.0000 N   0  0
   16.7757   -5.6656    0.0000 N   0  0
   16.2869   -4.9935    0.0000 C   0  0
   16.6971   -4.2803    0.0000 C   0  0
   17.5232   -4.2801    0.0000 C   0  0
   17.9342   -3.5656    0.0000 C   0  0
   17.5203   -2.8510    0.0000 C   0  0
   16.6910   -2.8553    0.0000 C   0  0
   16.2837   -3.5703    0.0000 C   0  0
   14.7788   -4.0164    0.0000 N   0  0
   17.9304   -2.1352    0.0000 Br  0  0
   18.7592   -3.5644    0.0000 O   0  0
   16.5425   -7.1227    0.0000 C   0  0
   16.1682   -7.8556    0.0000 C   0  0
   16.9034   -8.2299    0.0000 C   0  0
   17.2778   -7.4948    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
M  END

><pIC50 value against TTDS00247>
8.02227639471115

><pIC50 value against TTDS00350>
7.63827216398241

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   14.2694  -24.3000    0.0000 N   0  0
   14.2682  -25.1273    0.0000 C   0  0
   14.9831  -25.5402    0.0000 N   0  0
   14.9812  -23.8872    0.0000 C   0  0
   15.6966  -24.2963    0.0000 C   0  0
   15.6969  -25.1274    0.0000 C   0  0
   16.4881  -25.3823    0.0000 N   0  0
   16.9757  -24.7115    0.0000 N   0  0
   16.4869  -24.0393    0.0000 C   0  0
   16.8971  -23.3262    0.0000 C   0  0
   17.7232  -23.3259    0.0000 C   0  0
   18.1342  -22.6115    0.0000 C   0  0
   17.7203  -21.8968    0.0000 C   0  0
   16.8910  -21.9011    0.0000 C   0  0
   16.4837  -22.6161    0.0000 C   0  0
   14.9788  -23.0622    0.0000 N   0  0
   18.1304  -21.1810    0.0000 N   0  0
   18.9592  -22.6103    0.0000 O   0  0
   16.7491  -26.1671    0.0000 C   0  0
   16.2650  -26.8351    0.0000 C   0  0
   16.7507  -27.5020    0.0000 C   0  0
   17.5351  -27.2461    0.0000 C   0  0
   17.5340  -26.4212    0.0000 C   0  0
   19.3728  -23.3241    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
 18 24  1  0
M  END

><pIC50 value against TTDS00247>
8.65757731917779

><pIC50 value against TTDS00350>
7.58502665202918

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.2944    0.2584    0.0000 N   0  0
   13.2932   -0.5690    0.0000 C   0  0
   14.0081   -0.9819    0.0000 N   0  0
   14.0063    0.6711    0.0000 C   0  0
   14.7216    0.2620    0.0000 C   0  0
   14.7219   -0.5690    0.0000 C   0  0
   15.5143   -0.8234    0.0000 N   0  0
   16.0007   -0.1531    0.0000 N   0  0
   15.5119    0.5190    0.0000 C   0  0
   15.9221    1.2322    0.0000 C   0  0
   16.7482    1.2324    0.0000 C   0  0
   15.9160    2.6572    0.0000 C   0  0
   15.5087    1.9422    0.0000 C   0  0
   14.0038    1.4961    0.0000 N   0  0
   16.7440    2.6620    0.0000 C   0  0
   17.1558    1.9458    0.0000 C   0  0
   17.9800    1.9454    0.0000 C   0  0
   18.3934    2.6604    0.0000 N   0  0
   17.9766    3.3772    0.0000 C   0  0
   17.1537    3.3741    0.0000 N   0  0
   15.9358   -1.5327    0.0000 C   0  0
   15.5322   -2.2522    0.0000 C   0  0
   16.7607   -1.5223    0.0000 C   0  0
   18.3921    1.2307    0.0000 O   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 17 24  2  0
M  END

><pIC50 value against TTDS00247>
6.88272870434424

><pIC50 value against TTDS00350>
6.48412615628832

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
   22.2376   -8.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2364   -9.7071    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9512  -10.1201    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9494   -8.4670    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6649   -8.8761    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6657   -9.7029    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3810  -10.1140    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0961   -9.6991    0.0000 C   0  0  0  0  0  0           0  0  0
   25.0913   -8.8692    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3753   -8.4619    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3710   -7.6369    0.0000 N   0  0  0  0  0  0           0  0  0
   25.8008   -8.4516    0.0000 C   0  0  0  0  0  0           0  0  0
   26.5129   -8.0346    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0833   -7.2206    0.0000 C   0  0  2  0  0  0           0  0  0
   25.9056   -7.2170    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4893   -6.5047    0.0000 C   0  0  1  0  0  0           0  0  0
   25.4840   -5.6797    0.0000 C   0  0  0  0  0  0           0  0  0
   26.2010   -5.2614    0.0000 C   0  0  0  0  0  0           0  0  0
   26.1961   -4.4372    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4784   -4.0285    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7642   -4.4500    0.0000 C   0  0  0  0  0  0           0  0  0
   24.7727   -5.2730    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5229   -8.4674    0.0000 O   0  0  0  0  0  0           0  0  0
   21.5227   -7.6423    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5215  -10.1191    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8074   -9.7060    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0925  -10.1180    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3783   -9.7048    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6634  -10.1169    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9528   -9.7028    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2384  -10.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2373  -10.9401    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9565  -11.3531    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6679  -10.9393    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  1 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
  2 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 14 11  1  1     0  0
 29 30  2  0     0  0
 15 14  1  0     0  0
 30 31  1  0     0  0
 16 15  1  0     0  0
 31 32  2  0     0  0
 14 16  1  0     0  0
 32 33  1  0     0  0
  6  7  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.30980391997149

><pIC50 value against TTDS00350>
6.52287874528034

$$$$

  SciTegic08041117222D

 27 30  0  0  0  0            999 V2000
   -1.2845  -17.4505    0.0000 N   0  0
   -1.2856  -18.2778    0.0000 C   0  0
   -0.5710  -18.6906    0.0000 N   0  0
   -0.5728  -17.0379    0.0000 C   0  0
    0.1425  -17.4469    0.0000 C   0  0
    0.1427  -18.2778    0.0000 C   0  0
    0.9330  -18.5334    0.0000 N   0  0
    1.4212  -17.8620    0.0000 N   0  0
    0.9326  -17.1900    0.0000 C   0  0
   -0.5753  -16.2131    0.0000 N   0  0
    1.3597  -19.2394    0.0000 C   0  0
    2.1844  -19.2228    0.0000 C   0  0
    2.6111  -19.9287    0.0000 Cl  0  0
    2.5824  -18.5003    0.0000 C   0  0
    3.4109  -18.4872    0.0000 C   0  0
    3.3857  -17.0605    0.0000 C   0  0
    2.5600  -17.0750    0.0000 C   0  0
    3.8088  -17.7689    0.0000 C   0  0
    2.1576  -17.7981    0.0000 C   0  0
    3.7864  -16.3396    0.0000 Cl  0  0
   -1.2908  -15.8028    0.0000 C   0  0
   -1.2932  -14.9779    0.0000 C   0  0
   -0.5811  -14.5638    0.0000 C   0  0
   -1.2953  -13.3285    0.0000 N   0  0
   -2.0103  -13.7418    0.0000 C   0  0
   -0.5816  -13.7426    0.0000 C   0  0
   -2.0115  -14.5692    0.0000 C   0  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
 14 15  2  0
  1  2  2  0
 16 17  1  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 14 19  1  0
 15 18  1  0
 18 16  2  0
 17 19  2  0
  9  5  1  0
 16 20  1  0
  4  1  1  0
 10 21  1  0
  4 10  1  0
 21 22  1  0
 22 23  2  0
  5  6  1  0
 24 25  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 22 27  1  0
 23 26  1  0
 26 24  2  0
 25 27  2  0
M  END

><pIC50 value against TTDS00247>
5.4089353929735

><pIC50 value against TTDS00350>
6.18045606445813

$$$$

  CDK    9/16/09,9:59

 27 29  0  0  0  0  0  0  0  0999 V2000
   12.8556    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8762    1.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6023    1.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9233    0.1695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9424   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6671   -1.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6249    0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3751   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1687   -0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6338   -0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1280    0.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5838   -1.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1739   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5890   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3489   -2.2811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1761   -3.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5905   -4.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4164   -4.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8261   -3.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4093   -2.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2379   -1.0869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5138   -0.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4944    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7703    0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5595    3.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5389    3.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
  6  9  2  0  0  0  0 
  8  7  2  0  0  0  0 
  7  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  8  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7  3  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
  1 26  1  0  0  0  0 
  4  5  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.59176003468815

><pIC50 value against TTDS00350>
6.2839966563652

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.4348  -24.4916    0.0000 N   0  0
   -5.4359  -25.3190    0.0000 C   0  0
   -4.7211  -25.7319    0.0000 N   0  0
   -4.7229  -24.0789    0.0000 C   0  0
   -4.0075  -24.4880    0.0000 C   0  0
   -4.0073  -25.3190    0.0000 C   0  0
   -3.2168  -25.5756    0.0000 N   0  0
   -2.7285  -24.9031    0.0000 N   0  0
   -3.2172  -24.2310    0.0000 C   0  0
   -2.8071  -23.5178    0.0000 C   0  0
   -1.9810  -23.5176    0.0000 C   0  0
   -1.5700  -22.8031    0.0000 C   0  0
   -1.9839  -22.0885    0.0000 C   0  0
   -2.8132  -22.0928    0.0000 C   0  0
   -3.2205  -22.8078    0.0000 C   0  0
   -4.7254  -23.2539    0.0000 N   0  0
   -1.5737  -21.3727    0.0000 F   0  0
   -0.7450  -22.8019    0.0000 O   0  0
   -2.9622  -26.3643    0.0000 C   0  0
   -3.4469  -27.0319    0.0000 C   0  0
   -2.9618  -27.6992    0.0000 C   0  0
   -2.1772  -27.4440    0.0000 C   0  0
   -2.1775  -26.6191    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
9.25963731050576

><pIC50 value against TTDS00350>
8.36653154442041

$$$$

  SciTegic08041117222D

 36 40  0  0  0  0            999 V2000
   -0.7974  -23.7053    0.0000 N   0  0
   -0.7986  -24.5326    0.0000 C   0  0
   -0.0874  -24.9475    0.0000 N   0  0
   -0.0891  -23.2946    0.0000 C   0  0
    0.6268  -23.7016    0.0000 C   0  0
    0.6270  -24.5326    0.0000 C   0  0
    1.4177  -24.7912    0.0000 N   0  0
    1.9078  -24.1188    0.0000 N   0  0
    1.4172  -23.4459    0.0000 C   0  0
   -0.0915  -22.4695    0.0000 N   0  0
    1.8465  -25.4978    0.0000 C   0  0
    2.6713  -25.4813    0.0000 C   0  0
    3.0674  -24.7583    0.0000 C   0  0
    3.8960  -24.7452    0.0000 C   0  0
    3.8710  -23.3171    0.0000 C   0  0
    3.0451  -23.3316    0.0000 C   0  0
    4.2963  -24.0262    0.0000 C   0  0
    2.6446  -24.0552    0.0000 C   0  0
   -1.5140  -24.9466    0.0000 S   0  0
    3.0960  -26.1839    0.0000 Cl  0  0
    0.6223  -22.0528    0.0000 C   0  0
    0.6160  -21.2319    0.0000 C   0  0
   -2.2286  -24.5315    0.0000 C   0  0
   -2.9439  -24.9455    0.0000 C   0  0
   -3.6586  -24.5303    0.0000 N   0  0
   -3.6583  -23.7045    0.0000 C   0  0
   -5.0867  -23.6999    0.0000 O   0  0
   -5.0894  -24.5259    0.0000 C   0  0
   -4.3689  -23.2936    0.0000 C   0  0
   -4.3742  -24.9455    0.0000 C   0  0
    1.3266  -20.8228    0.0000 C   0  0
    1.3208  -20.0027    0.0000 C   0  0
    0.6056  -19.5946    0.0000 C   0  0
   -0.1051  -20.0170    0.0000 C   0  0
   -0.0958  -20.8358    0.0000 C   0  0
    0.5983  -18.7697    0.0000 F   0  0
 14 17  1  0
 17 15  2  0
 16 18  2  0
  8  9  2  0
  2 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 10 21  1  0
  4 10  1  0
 22 21  1  0
  5  6  1  0
 19 23  1  0
  7 11  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  1  0
 27 28  1  0
  2  3  1  0
 12 13  1  0
 13 14  2  0
  3  6  2  0
 25 30  1  0
 26 29  1  0
 29 27  1  0
 28 30  1  0
 15 16  1  0
 22 31  2  0
  1  2  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
  6  7  1  0
 33 34  1  0
  7  8  1  0
 34 35  2  0
 35 22  1  0
 13 18  1  0
 33 36  1  0
M  END

><pIC50 value against TTDS00247>
5.92081875395237

><pIC50 value against TTDS00350>
6.23657200643706

$$$$

          01230816042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.4681   -9.2791    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4693  -10.1065    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7544  -10.5194    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7562   -8.8664    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0409   -9.2755    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0374  -10.1086    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3183  -10.5199    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4021  -10.1027    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3987   -9.2696    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3251   -8.8537    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1177  -10.5132    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8311  -10.0988    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5427  -10.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2556  -10.0987    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2538   -9.2728    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5332   -8.8624    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8232   -9.2786    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9666   -8.8574    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6827   -9.2670    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3955   -8.8516    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1116   -9.2612    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1994  -10.0779    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0071  -10.2461    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167   -9.5299    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8621   -8.9192    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1806   -8.8670    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1794   -8.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8932   -7.6286    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6085   -8.0413    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6057   -8.8706    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8913   -9.2791    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7559  -11.3444    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4646   -7.6289    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.8889  -10.1041    0.0000 Cl  0  0  0  0  0  0           0  0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  1 26  1  0     0  0
 14 15  2  0     0  0
  3 32  1  0     0  0
  5  4  2  0     0  0
 27 33  1  0     0  0
 15 16  1  0     0  0
 31 34  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.95860731484177

><pIC50 value against TTDS00350>
7.71219827006977

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.1444  -12.9250    0.0000 N   0  0
    6.1432  -13.7523    0.0000 C   0  0
    6.8581  -14.1652    0.0000 N   0  0
    6.8562  -12.5122    0.0000 C   0  0
    7.5716  -12.9213    0.0000 C   0  0
    7.5719  -13.7524    0.0000 C   0  0
    8.3643  -14.0068    0.0000 N   0  0
    8.8507  -13.3365    0.0000 N   0  0
    8.3619  -12.6643    0.0000 C   0  0
    8.7721  -11.9512    0.0000 C   0  0
    9.5982  -11.9509    0.0000 C   0  0
    8.7660  -10.5261    0.0000 C   0  0
    8.3587  -11.2411    0.0000 C   0  0
    6.8538  -11.6872    0.0000 N   0  0
    8.7858  -14.7160    0.0000 C   0  0
    8.3822  -15.4356    0.0000 C   0  0
    9.6107  -14.7057    0.0000 C   0  0
    9.5908  -10.5230    0.0000 C   0  0
   10.0058  -11.2375    0.0000 C   0  0
   10.8275  -11.2353    0.0000 O   0  0
   11.2404  -10.5203    0.0000 C   0  0
   10.8254   -9.8059    0.0000 C   0  0
    9.9975   -9.8064    0.0000 O   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
M  END

><pIC50 value against TTDS00247>
6.03151705144607

><pIC50 value against TTDS00350>
5.88605664769316

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
   -0.0014  -15.8125    0.0000 N   0  0
   -0.0026  -16.6398    0.0000 C   0  0
    0.7122  -17.0527    0.0000 N   0  0
    0.7104  -15.3997    0.0000 C   0  0
    1.4258  -15.8088    0.0000 C   0  0
    1.4261  -16.6399    0.0000 C   0  0
    2.2166  -16.8955    0.0000 N   0  0
    2.7049  -16.2240    0.0000 N   0  0
    2.2161  -15.5518    0.0000 C   0  0
    0.7080  -14.5747    0.0000 N   0  0
    2.6433  -17.6016    0.0000 C   0  0
    3.4681  -17.5850    0.0000 C   0  0
    3.8662  -16.8624    0.0000 C   0  0
    4.6949  -16.8493    0.0000 C   0  0
    4.6697  -15.4223    0.0000 C   0  0
    3.8439  -15.4369    0.0000 C   0  0
    5.0930  -16.1308    0.0000 C   0  0
    3.4413  -16.1600    0.0000 C   0  0
   -0.7174  -17.0518    0.0000 S   0  0
    3.8949  -18.2911    0.0000 Cl  0  0
    1.4212  -14.1601    0.0000 C   0  0
    1.4150  -13.3391    0.0000 C   0  0
   -1.4315  -16.6387    0.0000 C   0  0
   -2.1463  -17.0506    0.0000 C   0  0
   -2.8605  -16.6376    0.0000 N   0  0
   -2.8602  -15.8117    0.0000 C   0  0
   -4.2874  -15.8071    0.0000 O   0  0
   -4.2901  -16.6331    0.0000 C   0  0
   -3.5702  -15.3987    0.0000 C   0  0
   -3.5755  -17.0506    0.0000 C   0  0
    2.1263  -12.9212    0.0000 C   0  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 13 18  1  0
 14 17  1  0
 17 15  2  0
 16 18  2  0
  8  9  2  0
  2 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 10 21  1  0
  4 10  1  0
 22 21  1  0
  5  6  1  0
 19 23  1  0
  7 11  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 11 12  1  0
 27 28  1  0
  2  3  1  0
 12 13  1  0
 13 14  2  0
  3  6  2  0
 25 30  1  0
 26 29  1  0
 29 27  1  0
 28 30  1  0
 15 16  1  0
 22 31  1  0
M  END

><pIC50 value against TTDS00247>
5.42021640338319

><pIC50 value against TTDS00350>
6.46852108295774

$$$$

  CDK    9/16/09,9:59

 26 28  0  0  0  0  0  0  0  0999 V2000
   -1.7219    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426    3.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1694    3.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488    2.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4227    2.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1017    0.9403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3579   -0.2821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4001    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.6042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8970    1.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412   -0.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4360   -2.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761   -1.5102    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4345   -3.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -3.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011   -2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -0.3161    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    0.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5306    0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8 11  2  0  0  0  0 
 10  9  2  0  0  0  0 
  9  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 10  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 17  1  0  0  0  0 
  7 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  9  5  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.27736607746619

><pIC50 value against TTDS00350>
6.48148606012211

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
   10.1807  -16.5565    0.0000 C   0  0
   10.8956  -16.9694    0.0000 C   0  0
   11.6120  -16.5560    0.0000 C   0  0
   11.6091  -15.7255    0.0000 C   0  0
   10.8938  -15.3164    0.0000 C   0  0
    9.4635  -15.3124    0.0000 N   0  0
    9.4653  -14.4864    0.0000 C   0  0
    8.7548  -14.0742    0.0000 C   0  0
    8.0380  -14.4833    0.0000 N   0  0
    8.0362  -15.3093    0.0000 C   0  0
    8.7513  -15.7261    0.0000 C   0  0
    7.3250  -14.0683    0.0000 C   0  0
   12.3271  -16.9674    0.0000 N   0  0
   13.0409  -16.5538    0.0000 C   0  0
   13.7527  -16.9656    0.0000 C   0  0
   14.4660  -16.5527    0.0000 C   0  0
   14.4652  -15.7268    0.0000 N   0  0
   13.7450  -15.3156    0.0000 C   0  0
   13.0347  -15.7309    0.0000 N   0  0
   15.1810  -16.9644    0.0000 N   0  0
   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
   17.3155  -14.0771    0.0000 C   0  0
   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDS00247>
5.52738980240396

><pIC50 value against TTDS00350>
5.63827216398241

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -5.5223  -17.9208    0.0000 N   0  0
   -5.5234  -18.7482    0.0000 C   0  0
   -4.8086  -19.1610    0.0000 N   0  0
   -4.8104  -17.5080    0.0000 C   0  0
   -4.0950  -17.9172    0.0000 C   0  0
   -4.0948  -18.7482    0.0000 C   0  0
   -3.3043  -19.0040    0.0000 N   0  0
   -2.8160  -18.3323    0.0000 N   0  0
   -3.3047  -17.6602    0.0000 C   0  0
   -2.8946  -16.9470    0.0000 C   0  0
   -2.0685  -16.9467    0.0000 C   0  0
   -1.6575  -16.2323    0.0000 C   0  0
   -2.0714  -15.5177    0.0000 C   0  0
   -2.9007  -15.5219    0.0000 C   0  0
   -3.3080  -16.2369    0.0000 C   0  0
   -4.8129  -16.6830    0.0000 N   0  0
   -1.6612  -14.8018    0.0000 F   0  0
   -0.8325  -16.2311    0.0000 O   0  0
   -2.8921  -19.7187    0.0000 C   0  0
   -2.0671  -19.7191    0.0000 C   0  0
   -1.6550  -20.4338    0.0000 C   0  0
   -0.8300  -20.4342    0.0000 C   0  0
   -0.0041  -20.4337    0.0000 N   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  3  0
M  END

><pIC50 value against TTDS00247>
7.04575749056067

><pIC50 value against TTDS00350>
6.01637371287547

$$$$

  CDK    9/16/09,9:59

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.2697  -21.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9732  -20.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893  -21.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0155  -22.3398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3364  -23.5946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3555  -24.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0803  -24.8172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0381  -23.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7633  -23.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7883  -24.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5820  -24.6133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0471  -23.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5413  -23.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9971  -25.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5872  -26.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023  -26.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7621  -26.0454    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.5894  -27.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0038  -28.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8298  -28.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2395  -27.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8227  -26.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6510  -24.8511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268  -24.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6929  -21.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3960  -20.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3762  -19.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6473  -19.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473  -19.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7 10  2  0  0  0  0 
  9  8  2  0  0  0  0 
  8  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  9  1  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 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 
 21 22  2  0  0  0  0 
 22 16  1  0  0  0  0 
  6 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
  8  4  1  0  0  0  0 
  2 25  2  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  3  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  4  1  0  0  0  0 
 27 28  1  0  0  0  0 
  5  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29  2  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.55284196865778

><pIC50 value against TTDS00350>
6.56863623584101

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -4.7397    0.9828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107    0.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8818    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    0.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -1.9047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8340   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195   -1.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050   -1.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1195    0.5703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1673   -0.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3107   -0.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0252   -0.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4541    0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
 29  1  1  0  0  0  0
  2  3  2  0  0  0  0
  2 28  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
 26  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 25  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 23  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  0  0  0  0
 22 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 17 15  2  0  0  0  0
 15 21  1  0  0  0  0
 20 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
M  END

><pIC50 value against TTDS00247>
7.61083391563547

><pIC50 value against TTDS00350>
9.69897000433602

$$$$

  SciTegic12131016252D

 26 29  0  0  0  0            999 V2000
   14.4902  -24.3500    0.0000 N   0  0
   14.4891  -25.1773    0.0000 C   0  0
   15.2039  -25.5902    0.0000 N   0  0
   15.2021  -23.9372    0.0000 C   0  0
   15.9175  -24.3463    0.0000 C   0  0
   15.9177  -25.1774    0.0000 C   0  0
   16.7082  -25.4332    0.0000 N   0  0
   17.1965  -24.7615    0.0000 N   0  0
   16.7078  -24.0893    0.0000 C   0  0
   17.1179  -23.3762    0.0000 C   0  0
   17.9440  -23.3759    0.0000 C   0  0
   18.3550  -22.6615    0.0000 C   0  0
   17.9411  -21.9468    0.0000 C   0  0
   17.1118  -21.9511    0.0000 C   0  0
   16.7045  -22.6661    0.0000 C   0  0
   15.1996  -23.1122    0.0000 N   0  0
   18.3513  -21.2310    0.0000 Cl  0  0
   19.1800  -22.6603    0.0000 O   0  0
   17.1087  -26.1545    0.0000 C   0  0
   17.9336  -26.1682    0.0000 C   0  0
   18.3341  -26.8895    0.0000 C   0  0
   17.9079  -27.5945    0.0000 C   0  0
   18.3050  -28.3135    0.0000 C   0  0
   19.1301  -28.3316    0.0000 C   0  0
   19.5567  -27.6243    0.0000 N   0  0
   19.1581  -26.8989    0.0000 C   0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
 21 22  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  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 TTDS00247>
6.84163750790475

><pIC50 value against TTDS00350>
5.89279003035213

$$$$

          11280714552D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    6.7250   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0125   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4167    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1250    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1417    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8500    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5542    2.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7 16  2  0     0  0
  8  4  2  0     0  0
  9  3  1  0     0  0
 10 13  2  0     0  0
 11  5  1  0     0  0
 12 11  3  0     0  0
 13  6  1  0     0  0
 14 21  1  0     0  0
 15  9  1  0     0  0
 16  5  1  0     0  0
 17 10  1  0     0  0
 18 15  2  0     0  0
 19  9  2  0     0  0
 20 27  1  0     0  0
 21 28  1  0     0  0
 22 25  2  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 25 19  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 26  1  0     0  0
 29 14  1  0     0  0
 30 15  1  0     0  0
 31 22  1  0     0  0
 32 24  1  0     0  0
  4  7  1  0     0  0
  8 10  1  0     0  0
 22 18  1  0     0  0
 20 14  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.20065945054642

><pIC50 value against TTDS00350>
7.42021640338319

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3764  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628  -15.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463  -15.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492  -14.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646  -14.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670  -13.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538  -13.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988  -13.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514  -12.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632  -12.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696  -12.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722  -12.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312  -15.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826  -15.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977  -15.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943  -16.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086  -17.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234  -16.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195  -15.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046  -15.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911  -15.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051  -15.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227  -16.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087  -17.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898  -16.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390  -17.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  8  2  0  0  0  0 
  6  1  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 22  1  0  0  0  0 
 10 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDS00350>
7.09151498112135

$$$$

  SciTegic01311317052D

 29 32  0  0  0  0            999 V2000
    7.0016  -14.4418    0.0000 N   0  0
    7.0004  -15.2694    0.0000 C   0  0
    7.7133  -15.6824    0.0000 N   0  0
    7.7113  -14.0291    0.0000 C   0  0
    6.2853  -15.6809    0.0000 S   0  0
    7.7075  -13.2041    0.0000 N   0  0
    9.2203  -15.5246    0.0000 N   0  0
    9.7081  -14.8523    0.0000 N   0  0
    9.2194  -14.1806    0.0000 C   0  0
    8.4295  -14.4378    0.0000 C   0  0
    8.4301  -15.2686    0.0000 C   0  0
    9.6249  -16.2339    0.0000 C   0  0
   10.4499  -16.2383    0.0000 C   0  0
   10.8661  -15.5259    0.0000 C   0  0
   10.8586  -16.9549    0.0000 Cl  0  0
   11.6899  -15.5323    0.0000 C   0  0
   12.1061  -14.8209    0.0000 C   0  0
   11.6972  -14.1033    0.0000 C   0  0
   10.8681  -14.1016    0.0000 C   0  0
   10.4556  -14.8136    0.0000 C   0  0
    5.5714  -15.2673    0.0000 C   0  0
    6.9912  -12.7949    0.0000 C   0  0
    6.9915  -11.9716    0.0000 C   0  0
    6.2760  -11.5625    0.0000 C   0  0
    5.5625  -11.9784    0.0000 C   0  0
    5.5690  -12.8077    0.0000 C   0  0
    6.2851  -13.2129    0.0000 C   0  0
    6.2726  -10.7375    0.0000 Br  0  0
   12.1126  -13.3904    0.0000 F   0  0
 13 14  1  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  2  0
 11  7  1  0
 23 24  1  0
  2  5  1  0
 24 25  2  0
  7 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 22  1  0
 12 13  1  0
 24 28  1  0
  4  6  1  0
 18 29  1  0
M  END

><pIC50 value against TTDS00247>
5.38721614328026

><pIC50 value against TTDS00350>
6.82390874094432

$$$$

          11280714552D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    8.2375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    0.0458    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9375    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5250   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9500   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -2.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8125   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6375    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1000   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6625   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3750   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3625    1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -1.2500    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3792   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -2.0167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.6750   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9125   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125    1.6833    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.0667    1.7083    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.3792   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   11.0750    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4792   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7875    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 14  2  0     0  0
  9 21  2  0     0  0
 10  5  2  0     0  0
 11  4  2  0     0  0
 12 13  2  0     0  0
 13  4  1  0     0  0
 14  7  1  0     0  0
 15  6  1  0     0  0
 16 15  3  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19 25  1  0     0  0
 20  8  1  0     0  0
 21  6  1  0     0  0
 22 20  1  0     0  0
 23 22  1  0     0  0
 24 22  1  0     0  0
 25 24  1  0     0  0
 26 23  1  0     0  0
 27 13  1  0     0  0
 28 17  1  0     0  0
 29 14  1  0     0  0
 30 18  1  0     0  0
 31 19  1  0     0  0
 32 30  1  0     0  0
 33 29  1  0     0  0
  5  9  1  0     0  0
 10  8  1  0     0  0
 18 17  2  0     0  0
 26 19  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.63827216398241

><pIC50 value against TTDS00350>
7.05060999335509

$$$$

  SciTegic01091216402D

 31 35  0  0  0  0            999 V2000
   -4.0615    0.3425    0.0000 C   0  0
   -3.3993   -0.1480    0.0000 N   0  0
   -2.7281    0.3301    0.0000 N   0  0
   -2.9755    1.1163    0.0000 C   0  0
   -3.7995    1.1238    0.0000 N   0  0
   -1.7464    1.8451    0.0000 C   0  0
   -1.3285    1.1350    0.0000 C   0  0
   -0.5036    1.1443    0.0000 C   0  0
   -0.0982    1.8647    0.0000 C   0  0
   -0.5238    2.5773    0.0000 C   0  0
   -1.3474    2.5646    0.0000 C   0  0
   -3.4084   -0.9710    0.0000 C   0  0
   -4.1290   -1.3766    0.0000 N   0  0
   -4.1370   -2.2016    0.0000 C   0  0
   -3.4252   -2.6219    0.0000 C   0  0
   -2.7039   -2.2113    0.0000 C   0  0
   -2.6994   -1.3877    0.0000 C   0  0
    0.7258    1.8767    0.0000 C   0  0  2  0  0  0
    1.1467    1.1652    0.0000 C   0  0
    1.9688    1.1738    0.0000 C   0  0
    2.3763    1.8925    0.0000 C   0  0  2  0  0  0
    1.9554    2.6041    0.0000 C   0  0
    1.1270    2.5970    0.0000 C   0  0
    3.1988    1.9010    0.0000 N   0  0
    3.6170    1.1878    0.0000 C   0  0
    4.4392    1.1934    0.0000 C   0  0
    4.8494    1.9105    0.0000 O   0  0
    4.4312    2.6236    0.0000 C   0  0
    3.6028    2.6197    0.0000 C   0  0
   -2.5713    1.8355    0.0000 N   0  0
   -4.8492    0.0947    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 12  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18  9  1  1
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 24  1  6
  4 30  1  0
  6 30  1  0
  1 31  1  0
M  END

><pIC50 value against TTDS00247>
6.11350927482752

><pIC50 value against TTDS00350>
6.39794000867204

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.3069    0.8917    0.0000 N   0  0
    0.3057    0.0643    0.0000 C   0  0
    1.0206   -0.3485    0.0000 N   0  0
    1.0188    1.3045    0.0000 C   0  0
    1.7341    0.8953    0.0000 C   0  0
    1.7344    0.0643    0.0000 C   0  0
    2.5249   -0.1923    0.0000 N   0  0
    3.0132    0.4802    0.0000 N   0  0
    2.5244    1.1523    0.0000 C   0  0
    2.9346    1.8655    0.0000 C   0  0
    3.7607    1.8658    0.0000 C   0  0
    4.1717    2.5802    0.0000 C   0  0
    3.7578    3.2948    0.0000 C   0  0
    2.9285    3.2906    0.0000 C   0  0
    2.5212    2.5756    0.0000 C   0  0
    1.0163    2.1295    0.0000 N   0  0
    4.1679    4.0143    0.0000 F   0  0
    4.9967    2.5814    0.0000 O   0  0
    2.7795   -0.9810    0.0000 C   0  0  2  0  0  0
    2.2948   -1.6486    0.0000 C   0  0
    2.7799   -2.3159    0.0000 C   0  0
    3.5645   -2.0607    0.0000 O   0  0
    3.5641   -1.2357    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00247>
7.50863830616573

><pIC50 value against TTDS00350>
7.67778070526608

$$$$

  SciTegic01091216402D

 29 32  0  0  0  0            999 V2000
   11.0111   -7.3333    0.0000 N   0  0
   11.0099   -8.1607    0.0000 C   0  0
   11.7247   -8.5735    0.0000 N   0  0
   11.7229   -6.9205    0.0000 C   0  0
   12.4383   -7.3297    0.0000 C   0  0
   12.4386   -8.1561    0.0000 C   0  0
   13.2252   -8.4104    0.0000 N   0  0
   13.7103   -7.7425    0.0000 N   0  0
   13.2242   -7.0741    0.0000 C   0  0
   11.7205   -6.0955    0.0000 N   0  0
   12.4337   -5.6809    0.0000 C   0  0
   13.6375   -9.1250    0.0000 C   0  0
   14.4625   -9.1252    0.0000 C   0  0
   14.8748   -9.8398    0.0000 C   0  0
   14.8752   -8.4109    0.0000 C   0  0
   15.6974   -8.4151    0.0000 C   0  0
   16.1100   -7.7016    0.0000 C   0  0
   15.6977   -6.9860    0.0000 C   0  0
   14.8684   -6.9884    0.0000 C   0  0
   14.4595   -7.7025    0.0000 C   0  0
   10.2951   -8.5726    0.0000 S   0  0
    9.5810   -8.1595    0.0000 C   0  0
   12.4312   -4.8559    0.0000 C   0  0
   13.1463   -4.4458    0.0000 C   0  0
   13.1442   -3.6216    0.0000 C   0  0
   12.4280   -3.2104    0.0000 C   0  0
   11.7124   -3.6294    0.0000 C   0  0
   11.7180   -4.4523    0.0000 C   0  0
   11.0068   -4.8703    0.0000 F   0  0
 13 14  1  0
  1  2  2  0
 13 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
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  2 21  1  0
  4 10  1  0
 21 22  1  0
  5  6  1  0
 11 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
  7 12  1  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  3  6  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00247>
5.66554624884907

><pIC50 value against TTDS00350>
6

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    8.5736    0.6625    0.0000 N   0  0
    8.5724   -0.1648    0.0000 C   0  0
    9.2872   -0.5777    0.0000 N   0  0
    9.2854    1.0753    0.0000 C   0  0
   10.0008    0.6662    0.0000 C   0  0
   10.0011   -0.1649    0.0000 C   0  0
   10.7929   -0.4196    0.0000 N   0  0
   11.2799    0.2510    0.0000 N   0  0
   10.7911    0.9232    0.0000 C   0  0
   11.2012    1.6363    0.0000 C   0  0
   12.0274    1.6366    0.0000 C   0  0
   11.1952    3.0614    0.0000 N   0  0
   10.7879    2.3464    0.0000 C   0  0
    9.2830    1.9003    0.0000 N   0  0
   12.0244    3.0657    0.0000 C   0  0
   12.4350    2.3500    0.0000 C   0  0
   13.2582    2.3487    0.0000 C   0  0
   13.6718    3.0623    0.0000 C   0  0
   13.2562    3.7788    0.0000 C   0  0
   12.4344    3.7765    0.0000 C   0  0
   11.0508   -1.2006    0.0000 C   0  0
   10.5670   -1.8688    0.0000 C   0  0
   11.0530   -2.5355    0.0000 C   0  0
   11.8373   -2.2793    0.0000 C   0  0
   11.8358   -1.4543    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00247>
6.14508697769215

><pIC50 value against TTDS00350>
6.11975822410452

$$$$

  CDK    9/16/09,9:55

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.9407   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -4.7799    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -3.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -4.7738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -5.6029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -4.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -4.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -3.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -5.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 13  1  2  0  0  0  0 
  7  2  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  3  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 25  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 11  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDS00350>
6.52287874528034

$$$$

  SciTegic10241210162D

 21 23  0  0  0  0            999 V2000
   -5.8092   -6.2202    0.0000 N   0  0
   -5.8103   -7.0475    0.0000 C   0  0
   -5.0956   -7.4603    0.0000 N   0  0
   -5.0974   -5.8074    0.0000 C   0  0
   -4.3821   -6.2166    0.0000 C   0  0
   -4.3819   -7.0475    0.0000 C   0  0
   -3.5915   -7.3041    0.0000 N   0  0
   -3.1032   -6.6317    0.0000 N   0  0
   -3.5919   -5.9596    0.0000 C   0  0
   -5.0999   -4.9825    0.0000 N   0  0
   -3.3364   -8.0886    0.0000 C   0  0
   -3.8881   -8.7018    0.0000 C   0  0
   -2.5294   -8.2599    0.0000 C   0  0
   -3.3334   -5.1756    0.0000 C   0  0
   -2.5252   -5.0049    0.0000 C   0  0
   -2.2704   -4.2211    0.0000 C   0  0
   -2.8228   -3.6073    0.0000 C   0  0
   -3.6333   -3.7825    0.0000 C   0  0
   -3.8843   -4.5662    0.0000 C   0  0
   -2.5693   -2.8223    0.0000 O   0  0
   -1.7626   -2.6494    0.0000 C   0  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9 14  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00247>
6.42021640338319

><pIC50 value against TTDS00350>
5.44369749923271

$$$$

  CDK    9/16/09,9:59

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.1120   -9.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -9.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527  -12.0645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717  -12.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4964  -13.2871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543  -11.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1795  -12.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045  -12.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9981  -13.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4634  -12.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575  -11.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4133  -13.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034  -14.5123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186  -15.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1784  -14.5153    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0056  -15.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201  -16.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460  -16.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557  -15.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389  -15.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0671  -13.3210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431  -12.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346  -10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620  -17.3610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376   -9.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2396   -9.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2178   -8.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -7.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891   -8.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317  -10.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  7  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 16 17  1  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 14  1  0  0  0  0 
  4 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23  1  1  0  0  0  0 
 18 24  1  0  0  0  0 
  2 25  2  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  1  0  0  0  0 
  3  4  2  0  0  0  0 
 26 27  2  0  0  0  0 
  4  5  1  0  0  0  0 
 27 28  1  0  0  0  0 
  5  8  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29  2  1  0  0  0  0 
  7  6  2  0  0  0  0 
  6 30  1  0  0  0  0 
 30 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.48811663902113

><pIC50 value against TTDS00350>
6.69897000433602

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    6.5402    0.9875    0.0000 N   0  0
    6.5391    0.1602    0.0000 C   0  0
    7.2539   -0.2527    0.0000 N   0  0
    7.2521    1.4003    0.0000 C   0  0
    7.9675    0.9912    0.0000 C   0  0
    7.9677    0.1601    0.0000 C   0  0
    8.7582   -0.0965    0.0000 N   0  0
    9.2465    0.5760    0.0000 N   0  0
    8.7578    1.2482    0.0000 C   0  0
    9.1679    1.9613    0.0000 C   0  0
    9.9940    1.9616    0.0000 C   0  0
   10.4050    2.6760    0.0000 C   0  0
    9.9911    3.3907    0.0000 C   0  0
    9.1618    3.3864    0.0000 C   0  0
    8.7545    2.6714    0.0000 C   0  0
    7.2496    2.2253    0.0000 N   0  0
   10.4013    4.1102    0.0000 F   0  0
   11.2300    2.6772    0.0000 O   0  0
    9.0114   -0.8797    0.0000 C   0  0
    8.4016   -1.4745    0.0000 C   0  0
    8.4930   -2.2760    0.0000 C   0  0
    9.8346   -0.9991    0.0000 C   0  0
   10.2401   -1.7154    0.0000 C   0  0
    9.9194   -2.5122    0.0000 C   0  0
    9.1611   -2.7369    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
 22 23  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
7.85387196432176

><pIC50 value against TTDS00350>
7.17392519729917

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.65757731917779

><pIC50 value against TTDS00350>
6.58502665202918

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
   -4.7546  -16.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7559  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0436  -17.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0456  -15.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281  -16.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3276  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5372  -17.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493  -16.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381  -15.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2864  -14.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789  -14.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2247  -14.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768  -13.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5866  -13.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371  -14.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831  -17.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8360  -18.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815  -19.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743  -19.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2223  -18.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799  -18.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495  -14.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304  -17.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236  -17.6027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.5

><pIC50 value against TTDS00350>
5.46852108295775

$$$$

          11280715222D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0917   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  9  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15 13  1  0     0  0
 16 20  1  0     0  0
 17 15  1  0     0  0
 18 14  2  0     0  0
 19 14  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22 16  1  0     0  0
 23 24  2  0     0  0
 24 12  1  0     0  0
 25 23  1  0     0  0
  5  6  2  0     0  0
 16 21  2  0     0  0
  7 11  1  0     0  0
 15 25  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.39794000867204

><pIC50 value against TTDS00350>
6.82390874094432

$$$$

  SciTegic12131016252D

 20 23  0  0  0  0            999 V2000
    0.1821  -15.0162    0.0000 N   0  0
    0.1809  -15.8444    0.0000 C   0  0
    0.8966  -16.2577    0.0000 N   0  0
    0.8947  -14.6029    0.0000 C   0  0
    1.6108  -15.0125    0.0000 C   0  0
    1.6111  -15.8445    0.0000 C   0  0
    2.4044  -16.0991    0.0000 N   0  0
    2.8913  -15.4281    0.0000 N   0  0
    2.4020  -14.7552    0.0000 C   0  0
    2.8126  -14.0413    0.0000 C   0  0
    3.6396  -14.0410    0.0000 C   0  0
    2.8065  -12.6147    0.0000 C   0  0
    2.3988  -13.3305    0.0000 C   0  0
    0.8923  -13.7770    0.0000 N   0  0
    2.8263  -16.8091    0.0000 C   0  0
    3.6369  -12.6114    0.0000 C   0  0
    4.0477  -13.3269    0.0000 C   0  0
    4.8551  -13.1573    0.0000 N   0  0
    4.9433  -12.3369    0.0000 C   0  0
    4.1904  -11.9996    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 17  1  0
 16 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 16  1  0
M  END

><pIC50 value against TTDS00247>
6.60205999132796

><pIC50 value against TTDS00350>
5.82390874094432

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    6.7736  -11.5791    0.0000 N   0  0
    6.7724  -12.4065    0.0000 C   0  0
    7.4872  -12.8194    0.0000 N   0  0
    7.4854  -11.1664    0.0000 C   0  0
    8.2008  -11.5755    0.0000 C   0  0
    8.2011  -12.4065    0.0000 C   0  0
    8.9916  -12.6623    0.0000 N   0  0
    9.4799  -11.9906    0.0000 N   0  0
    8.9911  -11.3185    0.0000 C   0  0
    9.4012  -10.6053    0.0000 C   0  0
   10.2274  -10.6051    0.0000 C   0  0
   10.6384   -9.8906    0.0000 C   0  0
   10.2244   -9.1760    0.0000 C   0  0
    9.3952   -9.1803    0.0000 C   0  0
    8.9879   -9.8953    0.0000 C   0  0
    7.4830  -10.3414    0.0000 N   0  0
   10.6346   -8.4602    0.0000 F   0  0
   11.4634   -9.8894    0.0000 O   0  0
    9.4037  -13.3770    0.0000 C   0  0  2  0  0  0
    8.9908  -14.0912    0.0000 C   0  0
   10.2287  -13.3774    0.0000 C   0  0
   10.6408  -14.0921    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  1
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
  5  6  1  0
 21 22  1  0
M  END

><pIC50 value against TTDS00247>
6.99567862621736

><pIC50 value against TTDS00350>
6.70114692359029

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   13.2611    0.5500    0.0000 N   0  0
   13.2599   -0.2773    0.0000 C   0  0
   13.9747   -0.6902    0.0000 N   0  0
   13.9729    0.9628    0.0000 C   0  0
   14.6883    0.5537    0.0000 C   0  0
   14.6886   -0.2774    0.0000 C   0  0
   15.4791   -0.5332    0.0000 N   0  0
   15.9674    0.1385    0.0000 N   0  0
   15.4786    0.8107    0.0000 C   0  0
   15.8887    1.5238    0.0000 C   0  0
   16.7149    1.5241    0.0000 C   0  0
   17.1259    2.2385    0.0000 C   0  0
   16.7119    2.9532    0.0000 C   0  0
   15.8827    2.9489    0.0000 C   0  0
   15.4754    2.2339    0.0000 C   0  0
   13.9705    1.7878    0.0000 N   0  0
   17.1221    3.6690    0.0000 F   0  0
   17.9509    2.2397    0.0000 O   0  0
   15.8796   -1.2545    0.0000 C   0  0
   16.7045   -1.2682    0.0000 C   0  0
   17.1011   -1.9950    0.0000 C   0  0
   17.9224   -2.0107    0.0000 C   0  0
   18.3506   -1.3051    0.0000 N   0  0
   17.9514   -0.5820    0.0000 C   0  0
   17.1239   -0.5646    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  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
M  END

><pIC50 value against TTDS00247>
6.1266793981846

><pIC50 value against TTDS00350>
5.23343844736247

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -6.0736   -4.8583    0.0000 N   0  0
   -6.0724   -5.6857    0.0000 C   0  0
   -5.3544   -6.0985    0.0000 N   0  0
   -5.3563   -4.4455    0.0000 C   0  0
   -4.6409   -4.8547    0.0000 C   0  0
   -4.6406   -5.6857    0.0000 C   0  0
   -3.8494   -5.9406    0.0000 N   0  0
   -3.3618   -5.2698    0.0000 N   0  0
   -3.8506   -4.5977    0.0000 C   0  0
   -3.4404   -3.8845    0.0000 C   0  0
   -2.6143   -3.8842    0.0000 C   0  0
   -2.2033   -3.1698    0.0000 C   0  0
   -2.6172   -2.4552    0.0000 C   0  0
   -3.4465   -2.4594    0.0000 C   0  0
   -3.8538   -3.1744    0.0000 C   0  0
   -5.3587   -3.6205    0.0000 N   0  0
   -3.4380   -6.6557    0.0000 C   0  0
   -3.8515   -7.3695    0.0000 C   0  0
   -2.6130   -6.6570    0.0000 C   0  0
   -1.3783   -3.1686    0.0000 C   0  0
   -0.9647   -3.8825    0.0000 O   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00247>
6.27572413039921

><pIC50 value against TTDS00350>
5.74472749489669

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
    1.2402   -6.0500    0.0000 N   0  0
    1.2391   -6.8773    0.0000 C   0  0
    1.9539   -7.2902    0.0000 N   0  0
    1.9521   -5.6372    0.0000 C   0  0
    2.6675   -6.0463    0.0000 C   0  0
    2.6677   -6.8774    0.0000 C   0  0
    3.4582   -7.1340    0.0000 N   0  0
    3.9465   -6.4615    0.0000 N   0  0
    3.4578   -5.7893    0.0000 C   0  0
    3.8679   -5.0762    0.0000 C   0  0
    4.6940   -5.0759    0.0000 C   0  0
    5.1050   -4.3615    0.0000 C   0  0
    4.6911   -3.6468    0.0000 C   0  0
    3.8618   -3.6511    0.0000 C   0  0
    3.4545   -4.3661    0.0000 C   0  0
    1.9496   -4.8122    0.0000 N   0  0
    5.1013   -2.9310    0.0000 Br  0  0
    5.9300   -4.3603    0.0000 O   0  0
    3.7133   -7.9185    0.0000 C   0  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
7.21467016498923

><pIC50 value against TTDS00350>
6.96257350205938

$$$$

  SciTegic12131016252D

 26 28  0  0  0  0            999 V2000
    1.0652  -25.3583    0.0000 N   0  0
    1.0641  -26.1857    0.0000 C   0  0
    1.7789  -26.5985    0.0000 N   0  0
    1.7771  -24.9455    0.0000 C   0  0
    2.4925  -25.3547    0.0000 C   0  0
    2.4927  -26.1857    0.0000 C   0  0
    3.2840  -26.4406    0.0000 N   0  0
    3.7715  -25.7698    0.0000 N   0  0
    3.2828  -25.0977    0.0000 C   0  0
    3.6929  -24.3845    0.0000 C   0  0
    4.5190  -24.3842    0.0000 C   0  0
    4.9300  -23.6698    0.0000 C   0  0
    4.5161  -22.9552    0.0000 C   0  0
    3.6868  -22.9594    0.0000 C   0  0
    3.2795  -23.6744    0.0000 C   0  0
    1.7746  -24.1205    0.0000 N   0  0
    3.6954  -27.1557    0.0000 C   0  0
    3.2818  -27.8695    0.0000 C   0  0
    4.5204  -27.1570    0.0000 C   0  0
    4.9263  -22.2393    0.0000 N   0  0
    5.7550  -23.6686    0.0000 O   0  0
    6.1686  -24.3825    0.0000 C   0  0
    5.7512  -22.2366    0.0000 C   0  0
    6.1661  -22.9497    0.0000 C   0  0
    6.1614  -21.5208    0.0000 C   0  0
    6.9864  -21.5181    0.0000 O   0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 20 23  1  0
 23 24  1  0
 11 12  1  0
 23 25  1  0
  2  3  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00247>
6.4672456210075

><pIC50 value against TTDS00350>
5.06048074738138

$$$$

          11280715392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    9.8542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9625    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9375   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8500   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23  9  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
  4  5  2  0     0  0
 11  8  2  0     0  0
 10 18  1  0     0  0
 26 21  2  0     0  0
M  END

><pIC50 value against TTDS00247>
8.52287874528034

><pIC50 value against TTDS00350>
7.26760624017703

$$$$

          11280714552D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.5875   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -1.0417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2875   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3000   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -3.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0042   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9875    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -4.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0125   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7125    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7125   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3042   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -3.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -3.5167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0167   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625    0.5958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.4167    0.6208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7292   -1.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.4250   -1.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -3.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -0.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 20  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 14  2  0     0  0
 12 22  1  0     0  0
 13 18  2  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16 15  3  0     0  0
 17 11  1  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20  6  1  0     0  0
 21 13  1  0     0  0
 22 23  1  0     0  0
 23 21  1  0     0  0
 24 14  1  0     0  0
 25 17  1  0     0  0
 26 18  1  0     0  0
 27 19  1  0     0  0
 28 12  1  0     0  0
 29 12  1  0     0  0
 30 22  1  0     0  0
 31 26  1  0     0  0
 32 27  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
  5  8  1  0     0  0
 19 17  2  0     0  0
 10 13  1  0     0  0
 29 33  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.06048074738138

><pIC50 value against TTDS00350>
7.2518119729938

$$$$

  SciTegic12131016252D

 29 32  0  0  0  0            999 V2000
    8.5486   -0.8625    0.0000 N   0  0
    8.5474   -1.6898    0.0000 C   0  0
    9.2622   -2.1027    0.0000 N   0  0
    9.2604   -0.4497    0.0000 C   0  0
    9.9758   -0.8588    0.0000 C   0  0
    9.9761   -1.6899    0.0000 C   0  0
   10.7685   -1.9443    0.0000 N   0  0
   11.2549   -1.2740    0.0000 N   0  0
   10.7661   -0.6018    0.0000 C   0  0
   11.1762    0.1113    0.0000 C   0  0
   12.0024    0.1116    0.0000 C   0  0
   11.1702    1.5364    0.0000 C   0  0
   10.7629    0.8214    0.0000 C   0  0
    9.2580    0.3753    0.0000 N   0  0
   11.1899   -2.6535    0.0000 C   0  0
   10.7864   -3.3731    0.0000 C   0  0
   12.0149   -2.6432    0.0000 C   0  0
   11.9996    1.5397    0.0000 C   0  0
   12.4100    0.8250    0.0000 C   0  0
   13.2165    0.9944    0.0000 C   0  0
   13.3047    1.8139    0.0000 C   0  0
   12.5535    2.1518    0.0000 N   0  0
   12.1360    2.8633    0.0000 C   0  0
   12.5434    3.5807    0.0000 O   0  0
   11.3110    2.8574    0.0000 O   0  0
   12.1258    4.2995    0.0000 C   0  0
   12.5332    5.0154    0.0000 C   0  0
   11.3008    4.2887    0.0000 C   0  0
   11.6631    4.9853    0.0000 C   0  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
 10 11  2  0
 22 23  1  0
 11 19  1  0
 23 24  1  0
 23 25  2  0
 18 12  1  0
 24 26  1  0
  2  3  1  0
 26 27  1  0
 12 13  2  0
 26 28  1  0
 13 10  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00247>
7.33724216831843

><pIC50 value against TTDS00350>
6.27818938478745

$$$$

  CDK    9/16/09,10:7

 27 30  0  0  0  0  0  0  0  0999 V2000
   -5.2898    1.0211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2912    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -0.2181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5810    1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8635    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8630    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -0.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    0.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8219    2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124    3.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1220    3.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725    2.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5848    2.2576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8173   -0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3705   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183   -2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126   -2.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7594   -1.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9541    3.1887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0604   -3.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -3.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026   -4.1590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -2.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00350>
6.67778070526608

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    7.0231   -6.5870    0.0000 N   0  0
    7.0219   -7.4142    0.0000 C   0  0
    7.7366   -7.8271    0.0000 N   0  0
    7.7348   -6.1742    0.0000 C   0  0
    8.4501   -6.5833    0.0000 C   0  0
    8.4504   -7.4143    0.0000 C   0  0
    9.2428   -7.6687    0.0000 N   0  0
    9.7291   -6.9985    0.0000 N   0  0
    9.2404   -6.3263    0.0000 C   0  0
    9.6504   -5.6133    0.0000 C   0  0
   10.4766   -5.6130    0.0000 C   0  0
    9.6444   -4.1883    0.0000 C   0  0
    9.2372   -4.9032    0.0000 C   0  0
    7.7324   -5.3493    0.0000 N   0  0
   10.4724   -4.1836    0.0000 C   0  0
   10.8842   -4.8996    0.0000 C   0  0
   11.7083   -4.9000    0.0000 C   0  0
   12.1217   -4.1852    0.0000 C   0  0
   11.7048   -3.4683    0.0000 C   0  0
   10.8821   -3.4714    0.0000 N   0  0
    9.6641   -8.3778    0.0000 C   0  0
    9.2607   -9.0974    0.0000 C   0  0
   10.4891   -8.3675    0.0000 C   0  0
   12.1149   -2.7525    0.0000 N   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  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
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00247>
5.11918640771921

><pIC50 value against TTDS00350>
5.69897000433602

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   17.3626   -7.3424    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7755   -8.0537    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6037   -8.0487    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7733   -6.6261    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5930   -6.6218    0.0000 C   0  0  0  0  0  0           0  0  0
   19.0093   -7.3353    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8298   -7.3326    0.0000 N   0  0  0  0  0  0           0  0  0
   20.2443   -6.6166    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8286   -5.9040    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0039   -5.9087    0.0000 N   0  0  0  0  0  0           0  0  0
   21.0783   -6.6190    0.0000 N   0  0  0  0  0  0           0  0  0
   21.4905   -7.3344    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0806   -8.0519    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4963   -8.7660    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3194   -8.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7285   -8.0509    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3144   -7.3337    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7414   -9.4710    0.0000 S   0  0  3  0  0  0           0  0  0
   23.1635  -10.1795    0.0000 C   0  0  3  0  0  0           0  0  0
   19.0165   -8.7621    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5347   -7.3432    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1205   -6.6294    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2970   -6.6323    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8869   -7.3482    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3026   -8.0648    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1268   -8.0620    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5278   -5.9017    0.0000 Cl  0  0  0  0  0  0           0  0  0
   14.8908   -8.7895    0.0000 O   0  0  0  0  0  0           0  0  0
   23.4493   -9.0492    0.0000 O   0  0  0  0  0  0           0  0  0
   22.0330   -9.8925    0.0000 O   0  0  0  0  0  0           0  0  0
   22.7567  -10.8951    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1752  -11.6015    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0001  -11.5944    0.0000 N   0  0  0  0  0  0           0  0  0
   24.4048  -10.8749    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9846  -10.1623    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 12 13  2  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 18 29  2  0     0  0
 13 14  1  0     0  0
 18 30  2  0     0  0
 19 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 19 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.2839966563652

><pIC50 value against TTDS00350>
8.45593195564972

$$$$

  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 TTDS00247>
5.88272870434424

><pIC50 value against TTDS00350>
5.11463877996849

$$$$

  SciTegic12201110432D

 21 23  0  0  0  0            999 V2000
    0.7621    0.9679    0.0000 C   0  0
    1.4765    1.3804    0.0000 N   0  0
    2.1910    0.9679    0.0000 C   0  0
    2.1910    0.1429    0.0000 N   0  0
    1.4765   -0.2696    0.0000 C   0  0
    0.7621    0.1429    0.0000 C   0  0
   -0.0226   -0.1121    0.0000 C   0  0
   -0.5075    0.5554    0.0000 N   0  0
   -0.0226    1.2228    0.0000 N   0  0
   -0.2775   -0.8967    0.0000 C   0  0
    0.2745   -1.5098    0.0000 C   0  0
    0.0196   -2.2944    0.0000 C   0  0
   -0.7874   -2.4659    0.0000 C   0  0
   -1.3394   -1.8528    0.0000 C   0  0
   -1.0845   -1.0682    0.0000 C   0  0
   -0.2775    2.0074    0.0000 C   0  0
   -0.5324    2.7921    0.0000 C   0  0
   -1.0621    1.7525    0.0000 C   0  0
    0.5071    2.2624    0.0000 C   0  0
    1.4765   -1.0946    0.0000 N   0  0
   -1.0423   -3.2506    0.0000 Cl  0  0
  1  2  1  0
  1  6  2  0
  1  9  1  0
  3  2  2  0
  3  4  1  0
  5  4  2  0
  5  6  1  0
  5 20  1  0
  6  7  1  0
  7  8  2  0
 10  7  1  0
  9  8  1  0
 16  9  1  0
 10 11  1  0
 10 15  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 13 21  1  0
 14 15  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
M  END

><pIC50 value against TTDS00247>
7.30102999566398

><pIC50 value against TTDS00350>
6.30102999566398

$$$$

          11280714552D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    6.7250   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167    0.3958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0125   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -2.0875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3000   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8625   -0.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5875   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0125   -2.9000    0.0000 N   0  0  3  0  0  0           0  0  0
    8.1417    0.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1250    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8500    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -2.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7250   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    2.0333    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.1542   -1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8500    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625    0.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2917   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  3  1  0     0  0
  7  2  2  0     0  0
  8 16  2  0     0  0
  9  4  2  0     0  0
 10 13  2  0     0  0
 11  5  1  0     0  0
 12 11  3  0     0  0
 13  7  1  0     0  0
 14 21  1  0     0  0
 15  6  2  0     0  0
 16  5  1  0     0  0
 17  6  1  0     0  0
 18 10  1  0     0  0
 19 17  2  0     0  0
 20 15  1  0     0  0
 21 29  1  0     0  0
 22 28  1  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 13  1  0     0  0
 26 19  1  0     0  0
 27 24  1  0     0  0
 28 27  1  0     0  0
 29 27  1  0     0  0
 30 20  1  0     0  0
 31 14  1  0     0  0
 32 25  1  0     0  0
 33 30  1  0     0  0
  4  8  1  0     0  0
  9 10  1  0     0  0
 20 26  2  0     0  0
 22 14  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.92081875395237

><pIC50 value against TTDS00350>
8.45593195564972

$$$$

          11280715392D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000    0.4708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
  9  4  1  0     0  0
 10  6  2  0     0  0
 11  3  1  0     0  0
 12 20  1  0     0  0
 13  9  2  0     0  0
 14  9  1  0     0  0
 15  7  1  0     0  0
 16 18  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 13  1  0     0  0
 20 11  1  0     0  0
 21 16  1  0     0  0
 22 17  1  0     0  0
  4  5  2  0     0  0
  8  7  2  0     0  0
 12 22  1  0     0  0
 16 19  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.43179827593301

><pIC50 value against TTDS00350>
5.55284196865778

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -3.9473  -26.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9484  -27.3773    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2336  -27.7902    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5172  -27.3769    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5200  -26.5463    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2354  -26.1372    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8071  -26.1311    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0911  -26.5409    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8102  -25.3061    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4124  -26.0715    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3638  -26.3476    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8640  -25.6915    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3945  -25.0130    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3957  -25.2499    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6888  -25.7105    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1176  -25.0057    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9424  -25.0247    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3339  -25.7477    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1579  -25.7670    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5876  -25.0617    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1873  -24.3355    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3646  -24.3197    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6137  -23.6292    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.2379  -25.3122    0.0000 Cl  0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 21 23  1  0     0  0
  5  6  2  0     0  0
  6 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.77211329538633

><pIC50 value against TTDS00350>
6.11918640771921

$$$$

  SciTegic12131016252D

 25 27  0  0  0  0            999 V2000
   12.4861  -25.2541    0.0000 N   0  0
   12.4849  -26.0815    0.0000 C   0  0
   13.1997  -26.4944    0.0000 N   0  0
   13.1979  -24.8414    0.0000 C   0  0
   13.9133  -25.2505    0.0000 C   0  0
   13.9136  -26.0815    0.0000 C   0  0
   14.7041  -26.3374    0.0000 N   0  0
   15.1924  -25.6656    0.0000 N   0  0
   14.7036  -24.9935    0.0000 C   0  0
   15.1137  -24.2803    0.0000 C   0  0
   15.9399  -24.2801    0.0000 C   0  0
   16.3509  -23.5656    0.0000 C   0  0
   15.9369  -22.8510    0.0000 C   0  0
   15.1077  -22.8553    0.0000 C   0  0
   14.7004  -23.5703    0.0000 C   0  0
   13.1955  -24.0164    0.0000 N   0  0
   15.1046  -27.0586    0.0000 C   0  0
   15.9295  -27.0724    0.0000 C   0  0  1  0  0  0
   17.1759  -23.5644    0.0000 O   0  0
   16.3471  -22.1352    0.0000 O   0  0
   17.1721  -22.1325    0.0000 C   0  0
   17.5894  -24.2783    0.0000 C   0  0
   16.3538  -26.3649    0.0000 C   0  0
   16.3300  -27.7937    0.0000 C   0  0
   17.1549  -27.8074    0.0000 O   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 19 22  1  0
 10 11  2  0
 18 23  1  1
 18 24  1  0
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00247>
5.49485002168009

><pIC50 value against TTDS00350>
5.19382002601611

$$$$

  SciTegic12131016252D

 27 30  0  0  0  0            999 V2000
    0.0736   -5.3083    0.0000 N   0  0
    0.0724   -6.1357    0.0000 C   0  0
    0.7872   -6.5485    0.0000 N   0  0
    0.7854   -4.8955    0.0000 C   0  0
    1.5008   -5.3047    0.0000 C   0  0
    1.5011   -6.1357    0.0000 C   0  0
    2.2923   -6.3906    0.0000 N   0  0
    2.7799   -5.7198    0.0000 N   0  0
    2.2911   -5.0477    0.0000 C   0  0
    2.7012   -4.3345    0.0000 C   0  0
    3.5274   -4.3342    0.0000 C   0  0
    3.9384   -3.6198    0.0000 C   0  0
    3.5244   -2.9052    0.0000 C   0  0
    2.6952   -2.9094    0.0000 C   0  0
    2.2879   -3.6244    0.0000 C   0  0
    0.7830   -4.0705    0.0000 N   0  0
    2.7037   -7.1057    0.0000 C   0  0
    2.2901   -7.8195    0.0000 C   0  0
    3.5287   -7.1070    0.0000 C   0  0
    4.7634   -3.6186    0.0000 C   0  0
    5.1769   -4.3325    0.0000 O   0  0
    5.1748   -2.9035    0.0000 N   0  0
    5.9998   -2.9023    0.0000 C   0  0
    6.4852   -3.5639    0.0000 S   0  0
    7.2694   -3.3079    0.0000 C   0  0
    7.2682   -2.4828    0.0000 C   0  0
    6.4832   -2.2291    0.0000 N   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 20 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  2  0
M  END

><pIC50 value against TTDS00247>
5.49485002168009

><pIC50 value against TTDS00350>
5.49485002168009

$$$$

  CDK    9/16/09,9:59

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.4942    0.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2379   -0.6655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1957    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9459   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7395   -0.4616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2047    0.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988    0.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447   -1.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1598   -2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197   -1.8936    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1614   -4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9873   -4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970   -3.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9802   -2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -0.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847   -0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    1.8117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8282   -1.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8824    2.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8618    3.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381    3.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    3.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    2.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 21  1  0  0  0  0 
  1  2  2  0  0  0  0 
 19 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.44009337496389

><pIC50 value against TTDS00350>
6.55284196865778

$$$$

  CDK    9/16/09,10:7

 26 29  0  0  0  0  0  0  0  0999 V2000
   21.3159  -21.6980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3147  -22.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0277  -22.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0257  -21.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7439  -21.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7444  -22.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5356  -22.7821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.0240  -22.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5347  -21.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7909  -23.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2392  -24.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4947  -24.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4321  -24.0089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.9421  -25.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1970  -26.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0048  -26.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5574  -25.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2995  -25.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0218  -20.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3054  -20.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5929  -20.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8781  -20.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1661  -20.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1695  -21.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8909  -21.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5999  -21.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  1  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  1  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDS00350>
6.43179827593301

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   21.1438   -3.2920    0.0000 C   0  0
   20.3375   -3.4518    0.0000 C   0  0
   20.0727   -4.2290    0.0000 C   0  0
   20.6121   -4.8501    0.0000 C   0  0
   21.4219   -4.6925    0.0000 C   0  0
   21.6889   -3.9118    0.0000 C   0  0
   21.4107   -2.5113    0.0000 C   0  0
   24.3742   -0.2396    0.0000 C   0  0
   24.3644   -1.0647    0.0000 C   0  0
   25.0697   -1.4866    0.0000 C   0  0
   25.7920   -1.0877    0.0000 C   0  0
   25.8019   -0.2626    0.0000 C   0  0
   25.0966    0.1593    0.0000 C   0  0
   23.6399   -1.4672    0.0000 C   0  0
   22.9346   -1.0453    0.0000 C   0  0
   22.9077   -2.6912    0.0000 N   0  0
   23.6301   -2.2922    0.0000 C   0  0
   22.2024   -2.2692    0.0000 C   0  0
   22.2123   -1.4442    0.0000 N   0  0
   21.4336   -1.1736    0.0000 N   0  0
   20.9384   -1.8369    0.0000 C   0  0
   22.9467   -0.2166    0.0000 N   0  0
   26.5192    0.1385    0.0000 N   0  0
   27.2252   -0.2822    0.0000 C   0  0
   27.2140   -1.1040    0.0000 O   0  0
   27.9426    0.1189    0.0000 O   0  0
   28.6486   -0.3017    0.0000 C   0  0
   29.3659    0.0994    0.0000 C   0  0
   30.0720   -0.3213    0.0000 C   0  0
   29.3772    0.9212    0.0000 C   0  0
   20.3443   -5.6271    0.0000 N   0  0
   19.5609   -5.8891    0.0000 C   0  0
   19.3948   -6.6934    0.0000 C   0  0
   20.0089   -7.2444    0.0000 N   0  0
   20.7927   -6.9866    0.0000 C   0  0
   20.9584   -6.1781    0.0000 C   0  0
   19.8401   -8.0488    0.0000 C   0  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
  7 18  2  0
 15 22  1  0
 12 23  1  0
  1  2  2  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  3  4  2  0
 24 26  1  0
  4  5  1  0
 26 27  1  0
  5  6  2  0
 27 28  1  0
  6  1  1  0
 28 29  1  0
  1  7  1  0
 28 30  1  0
  8  9  2  0
  4 31  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  9 14  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00247>
6.1791420105603

><pIC50 value against TTDS00350>
7.39794000867204

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   14.5652    0.5250    0.0000 N   0  0
   14.5641   -0.3023    0.0000 C   0  0
   15.2789   -0.7152    0.0000 N   0  0
   15.2771    0.9378    0.0000 C   0  0
   15.9925    0.5287    0.0000 C   0  0
   15.9927   -0.3024    0.0000 C   0  0
   16.7832   -0.5582    0.0000 N   0  0
   17.2715    0.1135    0.0000 N   0  0
   16.7828    0.7857    0.0000 C   0  0
   17.1929    1.4988    0.0000 C   0  0
   18.0190    1.4991    0.0000 C   0  0
   18.4300    2.2135    0.0000 C   0  0
   18.0161    2.9282    0.0000 C   0  0
   17.1868    2.9239    0.0000 C   0  0
   16.7795    2.2089    0.0000 C   0  0
   15.2746    1.7628    0.0000 N   0  0
   17.1837   -1.2795    0.0000 C   0  0
   18.0086   -1.2932    0.0000 C   0  0
   16.7594   -1.9869    0.0000 C   0  0
   18.4263    3.6440    0.0000 O   0  0
   19.2550    2.2147    0.0000 F   0  0
   15.9546    2.2050    0.0000 F   0  0
   19.2512    3.6467    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 15 22  1  0
 10 11  2  0
 20 23  1  0
M  END

><pIC50 value against TTDS00247>
6.32239304727951

><pIC50 value against TTDS00350>
5.60205999132796

$$$$

  SciTegic01161211243D

 40 45  0  0  0  0            999 V2000
    8.5233    1.0725    0.0000 N   0  0
    8.5220    0.2450    0.0000 C   0  0
    9.2350   -0.1680    0.0000 N   0  0
    9.2331    1.4853    0.0000 C   0  0
    9.9511    1.0766    0.0000 C   0  0
    9.9517    0.2450    0.0000 C   0  0
   10.7431   -0.0107    0.0000 N   0  0
   11.2312    0.6615    0.0000 C   0  0
   10.7419    1.3340    0.0000 N   0  0
    9.2291    2.3103    0.0000 N   0  0
    8.5128    2.7195    0.0000 C   0  0
    8.0968    3.4354    0.0000 C   0  0
    7.6877    2.7189    0.0000 C   0  0
   11.1520   -0.7272    0.0000 C   0  0
   11.9770   -0.7315    0.0000 C   0  0
   12.3858   -1.4480    0.0000 C   0  0
   11.9654   -2.1584    0.0000 C   0  0
   12.3736   -2.8745    0.0000 C   0  0
   13.1995   -2.8791    0.0000 C   0  0
   13.6155   -2.1617    0.0000 C   0  0
   13.2049   -1.4486    0.0000 C   0  0
   11.1404   -2.1517    0.0000 C   0  0
   14.4405   -2.1630    0.0000 C   0  0
   14.8518   -2.8781    0.0000 O   0  0
   14.8541   -1.4492    0.0000 N   0  0
   15.6791   -1.4506    0.0000 C   0  0
   16.0884   -2.1677    0.0000 C   0  0
   16.9129   -2.1693    0.0000 C   0  0
   17.3271   -1.4551    0.0000 C   0  0
   16.9113   -0.7375    0.0000 C   0  0
   16.0884   -0.7394    0.0000 C   0  0
   17.3223   -0.0223    0.0000 N   0  0
   18.1421    0.0628    0.0000 C   0  0
   18.3120    0.8702    0.0000 C   0  0
   17.5967    1.2813    0.0000 N   0  0
   16.9848    0.7280    0.0000 C   0  0
   17.3241   -2.8845    0.0000 C   0  0
   17.7281   -3.5933    0.0000 F   0  0
   18.0401   -2.4746    0.0000 F   0  0
   16.6127   -3.3023    0.0000 F   0  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  4 10  1  0
 17 22  1  0
  5  6  1  0
 20 23  1  0
 10 11  1  0
 23 24  2  0
 12 11  1  0
 23 25  1  0
 13 12  1  0
 25 26  1  0
 11 13  1  0
 26 27  2  0
 27 28  1  0
  2  3  1  0
 28 29  2  0
  3  6  2  0
 29 30  1  0
  7 14  1  0
 30 31  2  0
 31 26  1  0
  1  2  2  0
 30 32  1  0
 32 33  1  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 32  1  0
 16 17  2  0
 28 37  1  0
  7  8  1  0
 37 38  1  0
 17 18  1  0
 37 39  1  0
  8  9  2  0
 37 40  1  0
M  END

><pIC50 value against TTDS00247>
5.09691001300806

><pIC50 value against TTDS00350>
7.88605664769316

$$$$

          01230816042D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -3.1443  -11.4650    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1461  -12.2894    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4339  -12.7025    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4324  -11.0521    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7194  -11.4595    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7142  -12.2926    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9953  -12.7033    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2747  -12.2878    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2799  -11.4547    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0015  -11.0371    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1539  -12.2837    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8655  -12.6980    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5789  -12.2836    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5762  -11.4573    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8551  -11.0480    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1462  -11.4660    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2895  -11.0445    0.0000 S   0  0  3  0  0  0           0  0  0
    4.0053  -10.6320    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8572  -11.0489    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8596  -10.2263    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5702   -9.8142    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2874  -10.2271    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2831  -11.0544    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5716  -11.4650    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8770  -10.3287    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7020  -11.7562    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7195  -11.0452    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4343  -10.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1484  -11.0464    0.0000 N   0  0  3  0  0  0           0  0  0
    6.2334  -11.8629    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0403  -12.0351    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4534  -11.3209    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9018  -10.7074    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5688   -8.9892    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5700  -12.2900    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.4371  -13.5275    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4408  -12.6986    0.0000 N   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1 19  1  0     0  0
 17 25  2  0     0  0
 17 26  2  0     0  0
 18 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 29  1  0     0  0
  5 10  1  0     0  0
 21 34  1  0     0  0
  6  7  1  0     0  0
 24 35  1  0     0  0
  7  8  2  0     0  0
  3 36  1  0     0  0
  8  9  1  0     0  0
  8 37  1  0     0  0
 37 11  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.29242982390206

><pIC50 value against TTDS00350>
7.79588001734407

$$$$

          11280715392D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  3  1  0     0  0
  9 10  1  0     0  0
 10  6  2  0     0  0
 11  4  1  0     0  0
 12  8  2  0     0  0
 13 17  1  0     0  0
 14  7  1  0     0  0
 15 12  1  0     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18  8  1  0     0  0
 19 15  1  0     0  0
 20 16  1  0     0  0
 21 18  2  0     0  0
 22 21  1  0     0  0
  3  5  2  0     0  0
  9  7  2  0     0  0
 13 20  1  0     0  0
 22 15  2  0     0  0
M  END

><pIC50 value against TTDS00247>
8.22184874961636

><pIC50 value against TTDS00350>
6.53760200210104

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    6.9527  -12.0250    0.0000 N   0  0
    6.9516  -12.8523    0.0000 C   0  0
    7.6664  -13.2652    0.0000 N   0  0
    7.6646  -11.6122    0.0000 C   0  0
    8.3800  -12.0213    0.0000 C   0  0
    8.3802  -12.8524    0.0000 C   0  0
    9.1707  -13.1082    0.0000 N   0  0
    9.6590  -12.4365    0.0000 N   0  0
    9.1703  -11.7643    0.0000 C   0  0
    9.5804  -11.0512    0.0000 C   0  0
   10.4065  -11.0509    0.0000 C   0  0
   10.8175  -10.3365    0.0000 C   0  0
   10.4036   -9.6218    0.0000 C   0  0
    9.5743   -9.6261    0.0000 C   0  0
    9.1670  -10.3411    0.0000 C   0  0
    7.6621  -10.7872    0.0000 N   0  0
   10.8138   -8.9060    0.0000 Cl  0  0
   11.6425  -10.3353    0.0000 O   0  0
    9.4255  -13.8911    0.0000 C   0  0
    9.0513  -14.6264    0.0000 C   0  0
    9.7866  -15.0006    0.0000 C   0  0
   10.1608  -14.2653    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
7.95860731484177

><pIC50 value against TTDS00350>
7.49485002168009

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
    1.0551   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -1.3198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -2.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4841   -2.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406    0.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -1.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -0.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -0.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    0.3302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    1.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3738    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0883    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    2.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2317    3.2177    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    3.5197    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297    2.0907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  2  0  0  0  0
  2  1  1  0  0  0  0
  8  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  7  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.06550154875643

><pIC50 value against TTDS00350>
5.85387196432176

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -5.8407    1.3180    0.0000 N   0  0
   -5.8418    0.4898    0.0000 C   0  0
   -5.1263    0.0766    0.0000 N   0  0
   -5.1281    1.7313    0.0000 C   0  0
   -4.4120    1.3216    0.0000 C   0  0
   -4.4118    0.4898    0.0000 C   0  0
   -3.6185    0.2351    0.0000 N   0  0
   -3.1317    0.9061    0.0000 N   0  0
   -3.6209    1.5789    0.0000 C   0  0
   -3.2104    2.2928    0.0000 C   0  0
   -3.2165    3.7194    0.0000 C   0  0
   -3.6242    3.0037    0.0000 C   0  0
   -5.1306    2.5571    0.0000 N   0  0
   -3.1966   -0.4748    0.0000 C   0  0
   -2.3861    3.7227    0.0000 C   0  0
   -3.6006   -1.1951    0.0000 C   0  0
   -2.3709   -0.4645    0.0000 C   0  0
   -1.9754    3.0073    0.0000 C   0  0
   -2.3813    2.2949    0.0000 C   0  0
   -1.8293    1.6887    0.0000 C   0  0
   -1.0821    2.0264    0.0000 C   0  0
   -1.1725    2.8413    0.0000 N   0  0
  5  6  1  0
 15 11  1  0
 11 12  2  0
 12 10  1  0
  9 10  1  0
  2  3  1  0
  4 13  1  0
  3  6  2  0
  7 14  1  0
 15 18  2  0
  1  2  2  0
  5  4  2  0
 14 16  1  0
  6  7  1  0
 14 17  1  0
 18 19  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
 10 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00247>
7.43179827593301

><pIC50 value against TTDS00350>
5.58502665202918

$$$$

  CDK    9/16/09,9:59

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6262   -5.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3482   -5.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0517   -5.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0315   -4.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -4.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6015   -4.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3679   -6.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -7.1508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -8.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   -9.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1587   -9.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1166   -7.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8417   -8.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667   -9.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6603   -9.4241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255   -8.7416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197   -8.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0754  -10.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6656  -10.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0807  -11.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406  -10.8561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6678  -12.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0822  -12.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9081  -12.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3178  -12.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9010  -11.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7295   -9.6619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0055   -9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860   -8.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2620   -8.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 14  2  0  0  0  0 
 13 12  2  0  0  0  0 
 12  9  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 13  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 20  1  0  0  0  0 
 10 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 12  8  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 29  1  0  0  0  0 
  5  6  2  0  0  0  0 
 29 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.29242982390206

><pIC50 value against TTDS00350>
7

$$$$

  SciTegic12131016252D

 25 29  0  0  0  0            999 V2000
    1.0362    0.7335    0.0000 N   0  0
    1.0350   -0.0940    0.0000 C   0  0
    1.7498   -0.5069    0.0000 N   0  0
    1.7480    1.1462    0.0000 C   0  0
    2.4635    0.7371    0.0000 C   0  0
    2.4638   -0.0940    0.0000 C   0  0
    3.2563   -0.3484    0.0000 N   0  0
    3.7427    0.3219    0.0000 N   0  0
    3.2539    0.9941    0.0000 C   0  0
    3.6640    1.7073    0.0000 C   0  0
    4.4902    1.7075    0.0000 C   0  0
    3.6580    3.1324    0.0000 C   0  0
    3.2507    2.4174    0.0000 C   0  0
    1.7456    1.9713    0.0000 N   0  0
    4.4874    3.1357    0.0000 C   0  0
    4.8979    2.4210    0.0000 C   0  0
    5.7044    2.5904    0.0000 C   0  0
    5.7926    3.4100    0.0000 C   0  0
    5.0405    3.7469    0.0000 N   0  0
    3.5159   -1.1346    0.0000 C   0  0
    3.0323   -1.8031    0.0000 C   0  0
    3.5187   -2.4696    0.0000 C   0  0
    4.3028   -2.2130    0.0000 C   0  0
    4.3010   -1.3880    0.0000 C   0  0
    4.8709    4.5544    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 19 25  1  0
M  END

><pIC50 value against TTDS00247>
6.67571754470231

><pIC50 value against TTDS00350>
6.08830984124614

$$$$

  SciTegic12131016252D

 19 21  0  0  0  0            999 V2000
   14.0277   -5.8791    0.0000 N   0  0
   14.0266   -6.7065    0.0000 C   0  0
   14.7414   -7.1194    0.0000 N   0  0
   14.7396   -5.4664    0.0000 C   0  0
   15.4550   -5.8755    0.0000 C   0  0
   15.4552   -6.7065    0.0000 C   0  0
   16.2457   -6.9624    0.0000 N   0  0
   16.7340   -6.2906    0.0000 N   0  0
   16.2453   -5.6185    0.0000 C   0  0
   16.6554   -4.9053    0.0000 C   0  0
   17.4815   -4.9051    0.0000 C   0  0
   17.8925   -4.1906    0.0000 C   0  0
   17.4786   -3.4760    0.0000 C   0  0
   16.6493   -3.4803    0.0000 C   0  0
   16.2420   -4.1953    0.0000 C   0  0
   14.7371   -4.6414    0.0000 N   0  0
   18.7175   -4.1894    0.0000 O   0  0
   17.8888   -2.7602    0.0000 O   0  0
   18.7137   -2.7575    0.0000 C   0  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
M  END

><pIC50 value against TTDS00247>
6.31069114087638

><pIC50 value against TTDS00350>
6.10568393731556

$$$$

  SciTegic01311317052D

 29 32  0  0  0  0            999 V2000
    7.1805   -7.6312    0.0000 N   0  0
    7.1793   -8.4588    0.0000 C   0  0
    7.8922   -8.8717    0.0000 N   0  0
    7.8902   -7.2184    0.0000 C   0  0
    6.4641   -8.8703    0.0000 S   0  0
    7.8863   -6.3934    0.0000 N   0  0
    9.3992   -8.7141    0.0000 N   0  0
    9.8870   -8.0417    0.0000 N   0  0
    9.3983   -7.3700    0.0000 C   0  0
    8.6084   -7.6272    0.0000 C   0  0
    8.6089   -8.4579    0.0000 C   0  0
    9.8037   -9.4234    0.0000 C   0  0
   10.6287   -9.4276    0.0000 C   0  0
   11.0450   -8.7154    0.0000 C   0  0
   11.0375  -10.1443    0.0000 Cl  0  0
   11.8688   -8.7217    0.0000 C   0  0
   12.2850   -8.0103    0.0000 C   0  0
   11.8761   -7.2927    0.0000 C   0  0
   11.0470   -7.2909    0.0000 C   0  0
   10.6345   -8.0030    0.0000 C   0  0
    5.7502   -8.4568    0.0000 C   0  0
    7.1700   -5.9842    0.0000 C   0  0
    7.1703   -5.1609    0.0000 C   0  0
    6.4548   -4.7518    0.0000 C   0  0
    5.7413   -5.1677    0.0000 C   0  0
    5.7478   -5.9970    0.0000 C   0  0
    6.4639   -6.4023    0.0000 C   0  0
    6.4514   -3.9268    0.0000 Cl  0  0
    5.7515   -7.6318    0.0000 C   0  0
 13 14  1  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  2  0
 11  7  1  0
 23 24  1  0
  2  5  1  0
 24 25  2  0
  7 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 22  1  0
 12 13  1  0
 24 28  1  0
  4  6  1  0
 21 29  1  0
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00350>
7.39794000867204

$$$$

  SciTegic12131016252D

 24 26  0  0  0  0            999 V2000
    1.2319  -17.6625    0.0000 N   0  0
    1.2307  -18.4898    0.0000 C   0  0
    1.9456  -18.9027    0.0000 N   0  0
    1.9438  -17.2497    0.0000 C   0  0
    2.6591  -17.6588    0.0000 C   0  0
    2.6594  -18.4899    0.0000 C   0  0
    3.4499  -18.7456    0.0000 N   0  0
    3.9382  -18.0740    0.0000 N   0  0
    3.4494  -17.4018    0.0000 C   0  0
    3.8596  -16.6887    0.0000 C   0  0
    4.6857  -16.6884    0.0000 C   0  0
    5.0967  -15.9740    0.0000 C   0  0
    4.6828  -15.2593    0.0000 C   0  0
    3.8535  -15.2636    0.0000 C   0  0
    3.4462  -15.9786    0.0000 C   0  0
    1.9413  -16.4247    0.0000 N   0  0
    5.0929  -14.5435    0.0000 F   0  0
    5.9217  -15.9728    0.0000 O   0  0
    3.8620  -19.4603    0.0000 C   0  0
    4.6870  -19.4608    0.0000 C   0  0
    5.0991  -20.1754    0.0000 C   0  0
    5.9241  -20.1759    0.0000 C   0  0
    6.3363  -20.8906    0.0000 C   0  0
    6.7497  -21.6008    0.0000 N   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 22 23  1  0
 23 24  3  0
M  END

><pIC50 value against TTDS00247>
7.74472749489669

><pIC50 value against TTDS00350>
6.36351210364663

$$$$

          05080814042D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -1.4281  -23.9108    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0149  -24.6227    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1859  -24.6177    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0170  -23.1938    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1966  -23.1895    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2201  -23.9037    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0413  -23.9010    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4562  -23.1843    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0402  -22.4710    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2146  -22.4757    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2911  -23.1867    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7035  -23.9028    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2934  -24.6209    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7093  -25.3357    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5334  -25.3322    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9428  -24.6199    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5284  -23.9021    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9557  -26.0413    0.0000 S   0  0  3  0  0  0           0  0  0
    4.3782  -26.7505    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2273  -25.3318    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2569  -23.9116    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6715  -23.1971    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4957  -23.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9062  -23.9166    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4901  -24.6338    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6652  -24.6310    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2638  -22.4687    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.9024  -25.3592    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6643  -25.6192    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2466  -26.4633    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9755  -27.4705    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3977  -28.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9951  -28.8993    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1802  -28.9974    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0197  -29.8065    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7398  -30.2092    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3451  -29.6488    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  1 21  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 12 13  2  0     0  0
 25 28  1  0     0  0
  3  6  2  0     0  0
 18 29  2  0     0  0
 13 14  1  0     0  0
 18 30  2  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
  1  2  2  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 37  1  0     0  0
 37 33  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.44369749923271

><pIC50 value against TTDS00350>
8.52287874528034

$$$$

  SciTegic11141214522D

 31 34  0  0  0  0            999 V2000
   -3.8862    0.7869    0.0000 C   0  0
   -4.6007    1.1994    0.0000 C   0  0
   -5.3152    0.7869    0.0000 O   0  0
   -5.3152   -0.0381    0.0000 C   0  0
   -4.6007   -0.4506    0.0000 C   0  0
   -3.8862   -0.0381    0.0000 N   0  0
   -3.1718   -0.4506    0.0000 C   0  0
   -2.4573   -0.0381    0.0000 C   0  0
   -1.7428   -0.4506    0.0000 C   0  0
   -1.0284   -0.0381    0.0000 O   0  0
   -0.3139   -0.4506    0.0000 C   0  0
   -0.3139   -1.2756    0.0000 C   0  0
    0.4006   -1.6881    0.0000 C   0  0
   -1.0284   -1.6881    0.0000 O   0  0
   -1.0284   -2.5131    0.0000 C   0  0
    0.4006   -0.0381    0.0000 C   0  0
    1.1150   -0.4506    0.0000 C   0  0
    1.1150   -1.2756    0.0000 C   0  0
    1.8295   -1.6881    0.0000 N   0  0
    2.5440   -1.2756    0.0000 C   0  0
    2.5440   -0.4506    0.0000 N   0  0
    1.8295   -0.0381    0.0000 C   0  0
    1.8295    0.7869    0.0000 N   0  0
    2.5440    1.1994    0.0000 C   0  0
    3.2585    0.7869    0.0000 C   0  0
    3.9729    1.1994    0.0000 C   0  0
    4.6874    0.7869    0.0000 Cl  0  0
    3.9729    2.0244    0.0000 C   0  0
    4.6874    2.4369    0.0000 F   0  0
    3.2585    2.4369    0.0000 C   0  0
    2.5440    2.0244    0.0000 C   0  0
  2  1  1  0
  1  6  1  0
  2  3  1  0
  4  3  1  0
  4  5  1  0
  5  6  1  0
  7  6  1  0
  8  7  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  0
 12 11  2  0
 16 11  1  0
 13 12  1  0
 12 14  1  0
 18 13  2  0
 15 14  1  0
 17 16  2  0
 18 17  1  0
 17 22  1  0
 18 19  1  0
 20 19  2  0
 20 21  1  0
 22 21  2  0
 22 23  1  0
 24 23  1  0
 25 24  2  0
 31 24  1  0
 25 26  1  0
 26 27  1  0
 28 26  2  0
 28 29  1  0
 30 28  1  0
 30 31  2  0
M  END

><pIC50 value against TTDS00247>
5.95860731484178

><pIC50 value against TTDS00350>
5.92081875395237

$$$$

  CDK    9/16/09,9:55

 36 38  0  0  0  0  0  0  0  0999 V2000
   13.8070   -4.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6589   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6577   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3721   -5.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0881   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0852   -4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3703   -3.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8027   -5.3682    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.3678   -2.8937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9447   -3.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2309   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5223   -5.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2328   -4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9481   -5.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5254   -6.1907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5181   -2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2326   -2.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -2.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0944   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3790   -4.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6663   -5.3752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -4.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383   -5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9481   -4.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229   -4.9703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027   -4.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -5.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9393   -4.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8047   -3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686   -4.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -3.3143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  2  0  0  0  0 
 13  1  2  0  0  0  0 
 25 27  1  0  0  0  0 
  7  2  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1 14  1  0  0  0  0 
 27 29  2  0  0  0  0 
  2  3  2  0  0  0  0 
 27 30  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 31  2  0  0  0  0 
 15 11  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  8  1  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  4  5  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 28  1  0  0  0  0 
 14 17  1  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDS00350>
5.39794000867204

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    6.7402  -25.4291    0.0000 N   0  0
    6.7391  -26.2565    0.0000 C   0  0
    7.4539  -26.6694    0.0000 N   0  0
    7.4521  -25.0164    0.0000 C   0  0
    8.1675  -25.4255    0.0000 C   0  0
    8.1677  -26.2565    0.0000 C   0  0
    8.9582  -26.5131    0.0000 N   0  0
    9.4465  -25.8406    0.0000 N   0  0
    8.9578  -25.1685    0.0000 C   0  0
    9.3679  -24.4553    0.0000 C   0  0
   10.1940  -24.4551    0.0000 C   0  0
   10.6050  -23.7406    0.0000 C   0  0
   10.1911  -23.0260    0.0000 C   0  0
    9.3618  -23.0303    0.0000 C   0  0
    8.9545  -23.7453    0.0000 C   0  0
    7.4496  -24.1914    0.0000 N   0  0
   11.4300  -23.7394    0.0000 O   0  0
   10.6072  -25.1692    0.0000 F   0  0
    9.2133  -27.2977    0.0000 C   0  0
    8.6615  -27.9109    0.0000 C   0  0
   10.0204  -27.4690    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 11 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00247>
7.60205999132796

><pIC50 value against TTDS00350>
7.1249387366083

$$$$

  SciTegic12131016252D

 35 38  0  0  0  0            999 V2000
   -4.0764    2.4084    0.0000 C   0  0
   -4.0776    1.5810    0.0000 N   0  0
   -3.3628    1.1681    0.0000 C   0  0
   -2.6463    1.5815    0.0000 C   0  0
   -2.6492    2.4120    0.0000 C   0  0
   -3.3646    2.8211    0.0000 N   0  0
   -4.7910    2.8207    0.0000 N   0  0
   -5.5054    2.4080    0.0000 C   0  0
   -3.3611    0.3453    0.0000 C   0  0
   -4.0773   -0.0664    0.0000 C   0  0
   -4.0778   -0.8906    0.0000 C   0  0
   -3.3629   -1.3041    0.0000 C   0  0
   -2.6460   -0.8874    0.0000 N   0  0
   -2.6490   -0.0645    0.0000 C   0  0
   -1.9355    0.3498    0.0000 O   0  0
   -1.2200   -0.0609    0.0000 C   0  0
   -1.2216   -0.8844    0.0000 C   0  0
   -0.5069   -1.2951    0.0000 C   0  0
    0.2075   -0.8807    0.0000 C   0  0
    0.2028   -0.0515    0.0000 C   0  0
   -0.5124    0.3554    0.0000 C   0  0
    0.9236   -1.2905    0.0000 N   0  0
   -0.5185    1.1804    0.0000 C   0  0
    0.9267   -2.1155    0.0000 C   0  0
    1.6428   -2.5252    0.0000 C   0  0
    0.2139   -2.5307    0.0000 O   0  0
    1.6421   -3.3511    0.0000 C   0  0
    2.3573   -3.7608    0.0000 C   0  0
    3.0711   -3.3455    0.0000 C   0  0
    3.0653   -2.5162    0.0000 C   0  0
    2.3495   -2.1103    0.0000 C   0  0
    2.3600   -4.5858    0.0000 C   0  0
    1.6469   -5.0007    0.0000 F   0  0
    3.0759   -4.9959    0.0000 F   0  0
    2.3542   -5.4083    0.0000 F   0  0
 16 17  2  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  2  0
 21 16  1  0
 10 11  1  0
 19 22  1  0
  5  6  2  0
 21 23  1  0
 11 12  2  0
 22 24  1  0
  6  1  1  0
 24 25  1  0
 12 13  1  0
 24 26  2  0
  1  2  2  0
 25 27  2  0
 13 14  2  0
 27 28  1  0
 14  9  1  0
 28 29  2  0
  3  9  1  0
 29 30  1  0
  1  7  1  0
 30 31  2  0
 31 25  1  0
 14 15  1  0
 28 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  1  0
  7  8  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00247>
5.24033215531037

><pIC50 value against TTDS00350>
6.29843201494407

$$$$

  SciTegic12101212172D

 36 39  0  0  0  0            999 V2000
    9.2187    1.5275    0.0000 C   0  0
    9.9257    1.9497    0.0000 N   0  0
    0.6754   -0.2874    0.0000 C   0  0
    0.7026   -1.1157    0.0000 N   0  0
    1.4295   -1.5006    0.0000 C   0  0
    2.1242   -1.0705    0.0000 C   0  0
    2.0986   -0.2444    0.0000 N   0  0
    1.3764    0.1482    0.0000 C   0  0
    0.0043   -1.5482    0.0000 C   0  0
    2.8010    0.1882    0.0000 C   0  0
    3.5290   -0.2011    0.0000 C   0  0
    4.2314    0.2355    0.0000 C   0  0
    4.9553   -0.1580    0.0000 O   0  0
    5.6665    0.2642    0.0000 C   0  0
    6.3815   -0.1471    0.0000 C   0  0
    6.3680    1.5016    0.0000 C   0  0
    5.6595    1.0790    0.0000 C   0  0
    4.9397    1.4872    0.0000 O   0  0
    4.2276    1.0645    0.0000 C   0  0
    7.0895    1.0945    0.0000 C   0  0
    7.0932    0.2726    0.0000 C   0  0
    7.8091   -0.1310    0.0000 N   0  0
    8.5138    0.2816    0.0000 C   0  0
    8.5074    1.1095    0.0000 C   0  0
    7.7912    1.5102    0.0000 C   0  0
    8.4958    2.7527    0.0000 C   0  0
    9.2141    2.3428    0.0000 C   0  0
    9.9241    2.7631    0.0000 C   0  0
    9.9152    3.5877    0.0000 C   0  0
    9.1926    3.9985    0.0000 C   0  0
    8.4852    3.5712    0.0000 C   0  0
    7.7653    3.9754    0.0000 Cl  0  0
   10.6440    2.3589    0.0000 O   0  0
   11.3513    2.7771    0.0000 C   0  0
   10.6264    4.0162    0.0000 Cl  0  0
    7.7842    2.3352    0.0000 N   0  0
  1  2  3  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 20 16  1  0
 16 17  2  0
 17 14  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 24  1  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 29 35  1  0
 25 36  1  0
 36 26  1  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00350>
9.30102999566398

$$$$

          11280714542D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    6.3625   -1.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -0.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3625   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7875   -1.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2000    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.4500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2000    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4750    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667    0.0333    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7750    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -2.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667    1.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -3.2625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7917   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3667   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042    1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9125    0.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4667    2.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5042   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -2.4417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7917   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6417   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  2  0     0  0
  5  9  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8 16  1  0     0  0
  9 17  2  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  3  2  0     0  0
 13 18  2  0     0  0
 14  4  1  0     0  0
 15 14  3  0     0  0
 16 11  2  0     0  0
 17 11  1  0     0  0
 18  6  1  0     0  0
 19 22  1  0     0  0
 20  7  2  0     0  0
 21 13  1  0     0  0
 22 31  1  0     0  0
 23 30  1  0     0  0
 24  5  1  0     0  0
 25  8  1  0     0  0
 26  9  1  0     0  0
 27 21  1  0     0  0
 28 18  1  0     0  0
 29 27  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
 32 19  1  0     0  0
 33 24  1  0     0  0
 34 26  1  0     0  0
 35 25  1  0     0  0
 36 28  1  0     0  0
 13 12  1  0     0  0
 20  4  1  0     0  0
  8  5  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.08092190762393

><pIC50 value against TTDS00350>
7.92081875395237

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
   14.5798   -2.3293    0.0000 C   0  0
   16.0135   -1.5192    0.0000 C   0  0
   16.0154   -0.6952    0.0000 C   0  0
   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
   19.5878   -5.2291    0.0000 C   0  0
   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
   21.7315   -4.8112    0.0000 N   0  0
   22.4430   -5.2245    0.0000 C   0  0
   23.1541   -4.8135    0.0000 C   0  0
   23.1560   -3.9881    0.0000 N   0  0
   22.4405   -3.5755    0.0000 C   0  0
   21.7231   -3.9882    0.0000 C   0  0
   23.8708   -3.5762    0.0000 C   0  0
   16.6867    0.6185    0.0000 C   0  0
   16.4336    1.4038    0.0000 N   0  0
   15.6085    1.4057    0.0000 C   0  0
   15.3519    0.6216    0.0000 N   0  0
   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
   15.4623    2.8271    0.0000 N   0  0
   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 28 31  1  0
 10 32  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 10  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDS00247>
8.39794000867204

><pIC50 value against TTDS00350>
9.69897000433602

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.0473   -9.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0484  -10.7023    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3336  -11.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3354   -9.4622    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6200   -9.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6193  -10.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0960  -11.1091    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8111  -10.6944    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8063   -9.8644    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0904   -9.4572    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5271  -11.1041    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2400  -10.6888    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9532  -11.1030    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6656  -10.6884    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6629   -9.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9418   -9.4530    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2323   -9.8700    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3752   -9.4463    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0918   -9.8551    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8041   -9.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3317  -11.9402    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7597   -9.4628    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7586   -8.6367    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4723   -8.2244    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1877   -8.6372    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1848   -9.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4705   -9.8749    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0438   -8.2248    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.8977   -9.8816    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5207   -9.8476    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6127  -10.6630    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4206  -10.8303    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8293  -10.1136    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2740   -9.5035    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
  3 21  1  0     0  0
 10  5  1  0     0  0
 22 23  2  0     0  0
  8 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  1 22  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 20 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.82390874094432

><pIC50 value against TTDS00350>
10.2076083105017

$$$$

          11290713132D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -4.7017   -7.6755    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7029   -8.5029    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9881   -8.9158    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2715   -8.5025    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2744   -7.6718    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9899   -7.2627    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5564   -8.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5600   -9.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8456  -10.1506    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1308   -9.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1348   -8.9075    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8496   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8544   -7.6749    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1424   -7.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4287   -7.6673    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2829   -7.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2786   -6.4253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4433   -6.0172    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1520   -6.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9997   -7.6600    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0041   -8.4851    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7119   -7.2437    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4287   -7.6524    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4310   -8.4767    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1468   -8.8853    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8601   -8.4689    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8531   -7.6396    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1366   -7.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1508   -9.7103    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9759   -9.7107    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3258   -9.7113    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1289   -6.4097    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8426   -5.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8370   -5.1743    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4120   -6.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4178   -8.9149    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4184   -9.7399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9902   -6.0077    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5486   -4.7568    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2659   -5.1644    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9776   -4.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2716   -5.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1548  -10.5354    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 28 32  1  0     0  0
 32 33  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
  2 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 17 38  1  0     0  0
  8  9  1  0     0  0
 34 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 40 41  1  0     0  0
  4  5  1  0     0  0
 40 42  1  0     0  0
 16 20  1  0     0  0
 29 43  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.24033215531037

><pIC50 value against TTDS00350>
5.89279003035213

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     1  0            999 V2000
    8.8861  -18.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8849  -19.3732    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5997  -19.7860    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5979  -18.1330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3133  -18.5422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3141  -19.3690    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0294  -19.7800    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7444  -19.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7396  -18.5352    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0237  -18.1280    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0194  -17.3030    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4491  -18.1176    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1611  -17.7008    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7316  -16.8867    0.0000 C   0  0  2  0  0  0           0  0  0
   12.5539  -16.8832    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1376  -16.1709    0.0000 C   0  0  1  0  0  0           0  0  0
   12.1323  -15.3460    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8493  -14.9277    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8444  -14.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1267  -13.6948    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4126  -14.1164    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4211  -14.9392    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1701  -19.7851    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4560  -19.3720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7412  -19.7840    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0270  -19.3709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3122  -19.7828    0.0000 N   0  0  3  0  0  0           0  0  0
    4.6039  -19.3659    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8912  -19.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8863  -20.5997    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6003  -21.0149    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3192  -20.6049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1715  -18.1335    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4571  -18.5461    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2 23  1  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  1  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  9 12  1  0     0  0
  3  6  2  0     0  0
 14 11  1  1     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 27 32  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 14 16  1  0     0  0
  1 33  1  0     0  0
  6  7  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.34678748622466

><pIC50 value against TTDS00350>
6.69897000433602

$$$$

  CDK    9/16/09,10:7

 20 23  0  0  0  0  0  0  0  0999 V2000
   -5.5151    0.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8046   -0.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0896    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0891   -0.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993   -0.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8117    0.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0487    1.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9878    2.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5395    3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3486    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5990    2.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104    1.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4173   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6816   -2.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067   -1.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDS00350>
7.04575749056067

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   13.9611  -10.9250    0.0000 N   0  0
   13.9599  -11.7523    0.0000 C   0  0
   14.6747  -12.1652    0.0000 N   0  0
   14.6729  -10.5122    0.0000 C   0  0
   15.3883  -10.9213    0.0000 C   0  0
   15.3886  -11.7524    0.0000 C   0  0
   16.1791  -12.0082    0.0000 N   0  0
   16.6674  -11.3365    0.0000 N   0  0
   16.1786  -10.6643    0.0000 C   0  0
   16.5887   -9.9512    0.0000 C   0  0
   17.4149   -9.9509    0.0000 C   0  0
   17.8259   -9.2365    0.0000 C   0  0
   17.4119   -8.5218    0.0000 C   0  0
   16.5827   -8.5261    0.0000 C   0  0
   16.1754   -9.2411    0.0000 C   0  0
   14.6705   -9.6872    0.0000 N   0  0
   18.6509   -9.2353    0.0000 O   0  0
   17.8221   -7.8060    0.0000 O   0  0
   18.6471   -7.8033    0.0000 C   0  0
   16.4360  -12.7924    0.0000 C   0  0
   15.9514  -13.4601    0.0000 C   0  0
   16.4366  -14.1273    0.0000 C   0  0
   17.2212  -13.8720    0.0000 C   0  0
   17.2207  -13.0470    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00247>
8.20065945054642

><pIC50 value against TTDS00350>
7.2518119729938

$$$$

  CDK    9/16/09,9:50

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.8667  -18.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8667  -19.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787  -20.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787  -18.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907  -18.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2907  -19.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763  -19.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619  -19.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763  -18.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311  -20.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381  -20.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3930  -21.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5787  -17.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8381  -22.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0924  -23.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9001  -23.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4531  -22.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1958  -21.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932  -17.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064  -17.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7204  -17.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7209  -16.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0014  -15.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903  -16.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348  -15.9739    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458  -15.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512  -16.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0177  -15.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7453  -21.2360    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0316  -22.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 27  1  0  0  0  0 
  4 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 18 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.25492520841794

><pIC50 value against TTDS00350>
8.55752023093555

$$$$

  SciTegic12131016252D

 26 30  0  0  0  0            999 V2000
   -5.6681  -18.3041    0.0000 N   0  0
   -5.6693  -19.1315    0.0000 C   0  0
   -4.9544  -19.5444    0.0000 N   0  0
   -4.9562  -17.8914    0.0000 C   0  0
   -4.2409  -18.3005    0.0000 C   0  0
   -4.2406  -19.1315    0.0000 C   0  0
   -3.4482  -19.3859    0.0000 N   0  0
   -2.9618  -18.7156    0.0000 N   0  0
   -3.4506  -18.0435    0.0000 C   0  0
   -3.0404  -17.3303    0.0000 C   0  0
   -2.2143  -17.3301    0.0000 C   0  0
   -3.0465  -15.9053    0.0000 C   0  0
   -3.4538  -16.6203    0.0000 C   0  0
   -4.9587  -17.0664    0.0000 N   0  0
   -2.2185  -15.9005    0.0000 C   0  0
   -1.8067  -16.6167    0.0000 C   0  0
   -0.9825  -16.6171    0.0000 C   0  0
   -0.5691  -15.9021    0.0000 C   0  0
   -0.9859  -15.1853    0.0000 C   0  0
   -1.8088  -15.1884    0.0000 O   0  0
   -0.5704  -17.3318    0.0000 O   0  0
   -3.1913  -20.1758    0.0000 C   0  0
   -3.6748  -20.8442    0.0000 C   0  0
   -3.1885  -21.5107    0.0000 C   0  0
   -2.4043  -21.2541    0.0000 C   0  0
   -2.4062  -20.4291    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  1  0
  4  1  1  0
 17 21  2  0
 22 23  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 15 12  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  7 22  1  0
M  END

><pIC50 value against TTDS00247>
6.27984069659404

><pIC50 value against TTDS00350>
5.69897000433602

$$$$

  SciTegic01161211242D

 40 43  0  0  0  0            999 V2000
    1.1611   -1.1041    0.0000 C   0  0
    1.1599   -1.9315    0.0000 C   0  0
    1.8747   -2.3444    0.0000 C   0  0
    2.5912   -1.9310    0.0000 C   0  0
    2.5883   -1.1005    0.0000 C   0  0
    1.8729   -0.6914    0.0000 C   0  0
    3.3063   -2.3424    0.0000 N   0  0
    4.0201   -1.9288    0.0000 C   0  0
    4.7319   -2.3406    0.0000 N   0  0
    4.7242   -0.6906    0.0000 C   0  0
    4.0138   -1.1059    0.0000 N   0  0
    5.4444   -1.1018    0.0000 C   0  0
    5.4433   -1.9273    0.0000 C   0  0
    6.1565   -2.3393    0.0000 N   0  0
    6.8714   -1.9268    0.0000 C   0  0
    6.8685   -1.0981    0.0000 C   0  0
    6.1546   -0.6899    0.0000 C   0  0
    6.1564   -3.1643    0.0000 C   0  0
    7.5865   -2.3381    0.0000 O   0  0
    7.5763   -0.6841    0.0000 C   0  0
    8.2927   -1.0956    0.0000 C   0  0
    9.0051   -0.6811    0.0000 C   0  0
    9.0024    0.1448    0.0000 C   0  0
    8.2813    0.5544    0.0000 C   0  0
    7.5719    0.1375    0.0000 C   0  0
    6.8547    0.5453    0.0000 Cl  0  0
    8.2950   -1.9206    0.0000 Cl  0  0
    0.4465   -0.6918    0.0000 N   0  0
   -0.2679   -1.1045    0.0000 C   0  0
   -0.9824   -0.6921    0.0000 C   0  0
   -0.2677   -1.9295    0.0000 O   0  0
   -1.6968   -1.1048    0.0000 C   0  0
   -2.4114   -0.6925    0.0000 N   0  0
   -3.1258   -1.1052    0.0000 C   0  0
   -3.8403   -0.6928    0.0000 O   0  0
   -3.1256   -1.9302    0.0000 O   0  0
   -4.5547   -1.1055    0.0000 C   0  0
   -5.2693   -0.6932    0.0000 C   0  0
   -4.5545   -1.9305    0.0000 C   0  0
   -5.2750   -1.5125    0.0000 C   0  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 29 31  2  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
  7  8  1  0
 34 35  1  0
 16 17  2  0
 34 36  2  0
 17 12  1  0
 35 37  1  0
 37 38  1  0
 14 18  1  0
 37 39  1  0
  8  9  1  0
 37 40  1  0
M  END

><pIC50 value against TTDS00247>
6.67162039656126

><pIC50 value against TTDS00350>
7.92081875395237

$$$$

  CDK    9/16/09,10:7

 29 32  0  0  0  0  0  0  0  0999 V2000
   -5.2306    0.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -0.7913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8029    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8023   -0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0114   -0.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604    1.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9522    1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6977    2.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    3.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608    2.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3114    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -1.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3105   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478   -2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -2.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531   -1.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5248    1.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915   -3.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1843   -3.9371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9278   -4.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1205   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -4.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    2.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    2.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.5

><pIC50 value against TTDS00350>
6.63827216398241

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
   14.3141   -0.5940    0.0000 C   0  0
   15.0289   -1.0069    0.0000 N   0  0
   15.0271    0.6461    0.0000 C   0  0
   15.7425    0.2370    0.0000 C   0  0
   15.7427   -0.5894    0.0000 C   0  0
   16.5288   -0.8446    0.0000 N   0  0
   17.0145   -0.1758    0.0000 C   0  0
   16.5284    0.4926    0.0000 N   0  0
   15.0246    1.4711    0.0000 N   0  0
   14.3089    1.8815    0.0000 C   0  0
   14.3098    2.7058    0.0000 C   0  0
   13.5950    3.1160    0.0000 C   0  0
   12.8807    2.7014    0.0000 C   0  0
   12.8859    1.8721    0.0000 C   0  0
   13.6013    1.4655    0.0000 C   0  0
   13.6006   -1.0076    0.0000 N   0  0
   12.8866   -0.5923    0.0000 C   0  0
   12.1739   -1.0007    0.0000 C   0  0
   12.1690   -1.8261    0.0000 O   0  0
   12.8830   -2.2413    0.0000 C   0  0
   13.6019   -1.8313    0.0000 C   0  0
   12.1645    3.1108    0.0000 S   0  0
   11.4518    2.6952    0.0000 N   0  0
   11.5750    3.7000    0.0000 O   0  0
   12.5708    3.8292    0.0000 O   0  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
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 17  1  0
  5  6  1  0
 14 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 23 26  2  0
M  END

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDS00350>
5.22184874961636

$$$$

  SciTegic02131210002D

 32 35  0  0  0  0            999 V2000
    0.1402   -4.9416    0.0000 C   0  0
    0.1391   -5.7690    0.0000 C   0  0
    0.8539   -6.1819    0.0000 C   0  0
    0.8521   -4.5289    0.0000 C   0  0
    1.5675   -4.9380    0.0000 C   0  0
    1.5663   -5.7711    0.0000 C   0  0
    2.2832   -6.1863    0.0000 N   0  0
    3.0058   -5.7731    0.0000 C   0  0
    2.2856   -4.5202    0.0000 N   0  0
    3.0033   -4.9400    0.0000 C   0  0
    3.6245   -4.3871    0.0000 C   0  0
    3.2905   -3.6255    0.0000 N   0  0
    2.4631   -3.7078    0.0000 C   0  0
    3.7201   -6.1861    0.0000 N   0  0
    4.4348   -5.7740    0.0000 C   0  0
    5.1451   -6.1895    0.0000 C   0  0
    5.8593   -5.7782    0.0000 C   0  0
    5.8603   -4.9523    0.0000 C   0  0
    5.1410   -4.5395    0.0000 C   0  0
    4.4297   -4.9533    0.0000 C   0  0
   -0.5743   -4.5293    0.0000 N   0  0
   -1.2887   -4.9420    0.0000 C   0  0
   -2.0033   -4.5296    0.0000 C   0  0
   -1.2885   -5.7670    0.0000 O   0  0
   -2.7176   -4.9423    0.0000 C   0  0
   -3.4322   -4.5300    0.0000 C   0  0
   -4.1466   -4.9427    0.0000 N   0  0
   -4.8612   -4.5303    0.0000 C   0  0
   -4.1464   -5.7677    0.0000 C   0  0
   -0.5745   -3.7043    0.0000 C   0  0
   -0.5757   -6.1809    0.0000 F   0  0
    5.1423   -7.0145    0.0000 C   0  0
 14 15  1  0
  5  9  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
  8 10  1  0
 18 19  1  0
  9 10  1  0
 19 20  2  0
 20 15  1  0
  5  4  2  0
  1 21  1  0
  4  1  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 22 24  2  0
  2  3  1  0
 23 25  2  0
 10 11  2  0
 25 26  1  0
 11 12  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
 13  9  1  0
 27 29  1  0
  3  6  2  0
 21 30  1  0
  8 14  1  0
  2 31  1  0
  1  2  2  0
 16 32  1  0
M  END

><pIC50 value against TTDS00247>
7.07572071393812

><pIC50 value against TTDS00350>
6.96257350205938

$$$$

          11280714552D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    7.7875   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3625   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9250   -1.1375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6500   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792    0.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -4.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1875    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5042   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2042   -0.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625    0.9000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.2167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9125   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6167    0.9250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.5042   -3.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    2.7917   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -4.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  1  2  0     0  0
  6  2  2  0     0  0
  7 17  2  0     0  0
  8  4  2  0     0  0
  9  3  1  0     0  0
 10 13  2  0     0  0
 11  5  1  0     0  0
 12 11  3  0     0  0
 13  6  1  0     0  0
 14  9  1  0     0  0
 15 22  1  0     0  0
 16 14  2  0     0  0
 17  5  1  0     0  0
 18 10  1  0     0  0
 19  9  2  0     0  0
 20 25  2  0     0  0
 21 29  1  0     0  0
 22 30  1  0     0  0
 23 14  1  0     0  0
 24 18  1  0     0  0
 25 19  1  0     0  0
 26 13  1  0     0  0
 27 20  1  0     0  0
 28 24  1  0     0  0
 29 28  1  0     0  0
 30 28  1  0     0  0
 31 15  1  0     0  0
 32 26  1  0     0  0
  4  7  1  0     0  0
  8 10  1  0     0  0
 20 16  1  0     0  0
 21 15  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.18045606445813

><pIC50 value against TTDS00350>
7.79588001734407

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    8.3861  -18.0291    0.0000 N   0  0
    8.3849  -18.8565    0.0000 C   0  0
    9.0997  -19.2694    0.0000 N   0  0
    9.0979  -17.6164    0.0000 C   0  0
    9.8133  -18.0255    0.0000 C   0  0
    9.8136  -18.8565    0.0000 C   0  0
   10.6040  -19.1131    0.0000 N   0  0
   11.0924  -18.4406    0.0000 N   0  0
   10.6036  -17.7685    0.0000 C   0  0
   11.0137  -17.0553    0.0000 C   0  0
   11.8399  -17.0551    0.0000 C   0  0
   12.2509  -16.3406    0.0000 C   0  0
   11.8369  -15.6260    0.0000 C   0  0
   11.0077  -15.6303    0.0000 C   0  0
   10.6004  -16.3453    0.0000 C   0  0
    9.0955  -16.7914    0.0000 N   0  0
   12.2471  -14.9102    0.0000 F   0  0
   13.0759  -16.3394    0.0000 O   0  0
   10.8593  -19.8954    0.0000 C   0  0
   10.4849  -20.6306    0.0000 C   0  0
   11.2201  -21.0049    0.0000 C   0  0
   11.5944  -20.2698    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
7.61978875828839

><pIC50 value against TTDS00350>
7.25963731050576

$$$$

  CDK    9/16/09,10:7

 28 31  0  0  0  0  0  0  0  0999 V2000
   13.4641    1.1035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4629    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1751   -0.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1731    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8906    1.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8911    0.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6814    0.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1693    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6805    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9322    2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7395    2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9938    3.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4417    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6321    3.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3815    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1693    2.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9368   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835   -1.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6357   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4414   -2.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9947   -1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7422   -0.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7999    3.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6936   -3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4992   -3.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7514   -4.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0527   -2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5569   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00350>
7.2518119729938

$$$$

          11280715562D 1   1.00000     0.00000     0

103106  0     1  0            999 V2000
   12.0125   -7.9042    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.1125    0.1458    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9792   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3875   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8125   -5.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4125   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4167   -7.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -8.8042    0.0000 P   0  0  3  0  0  0           0  0  0
   10.4542   -7.0042    0.0000 C   0  0  1  0  0  0           0  0  0
   13.0167   -7.6292    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5000   -0.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9000   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5750   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3000   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1792   -4.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0542   -1.6000    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7792   -5.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.6542   -2.5000    0.0000 N   0  0  0  0  0  0           0  0  0
   18.6000   -3.0792    0.0000 N   0  0  0  0  0  0           0  0  0
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    3.1792   -3.4000    0.0000 C   0  0  1  0  0  0           0  0  0
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   19.9917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.7792   -4.3000    0.0000 C   0  0  1  0  0  0           0  0  0
   10.4542   -8.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7375   -7.9042    0.0000 O   0  0  0  0  0  0           0  0  0
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   -5.0000    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
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   16.4667   -6.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3500    2.0875    0.0000 C   0  0  2  0  0  0           0  0  0
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   -5.5833    3.7083    0.0000 O   0  0  0  0  0  0           0  0  0
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 89 85  1  0     0  0
 13 90  1  6     0  0
 12 91  1  6     0  0
 92 78  1  0     0  0
 93 90  1  0     0  0
 94 65  1  0     0  0
 95 53  1  0     0  0
 96 64  1  0     0  0
 97 67  1  0     0  0
 64 98  1  6     0  0
 67 99  1  6     0  0
100 95  1  0     0  0
101 95  1  0     0  0
102 97  1  0     0  0
103 96  1  0     0  0
 94 91  1  0     0  0
 88 78  1  0     0  0
 86 72  1  0     0  0
 66 93  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.09691001300806

><pIC50 value against TTDS00350>
5.53760200210104

$$$$

          05080814042D 1   1.00000     0.00000     0

 35 40  0     1  0            999 V2000
   11.3582   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3570   -1.8567    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0720   -2.2697    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0702   -0.6165    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7856   -1.0256    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7864   -1.8525    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5018   -2.2636    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2169   -1.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2122   -1.0187    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4962   -0.6114    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4918    0.2136    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9218   -0.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6337   -0.1841    0.0000 N   0  0  0  0  0  0           0  0  0
   14.2042    0.6300    0.0000 C   0  0  2  0  0  0           0  0  0
   15.0265    0.6336    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6102    1.3459    0.0000 C   0  0  1  0  0  0           0  0  0
   14.6048    2.1710    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3220    2.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3170    3.4135    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5992    3.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8850    3.4007    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8935    2.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6441   -2.2690    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9296   -1.8541    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2152   -2.2655    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2141   -3.0915    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9334   -3.5044    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6448   -3.0907    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4998   -3.5043    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7850   -3.0922    0.0000 N   0  0  3  0  0  0           0  0  0
    7.7873   -2.2663    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0767   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3599   -2.2637    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3583   -3.0897    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0736   -3.5063    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  2 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.85387196432176

><pIC50 value against TTDS00350>
6.52287874528034

$$$$

  SciTegic10241210162D

 23 26  0  0  0  0            999 V2000
   -5.4905   -0.2170    0.0000 N   0  0
   -5.4917   -1.0459    0.0000 C   0  0
   -4.7755   -1.4595    0.0000 N   0  0
   -4.7773    0.1965    0.0000 C   0  0
   -4.0607   -0.2134    0.0000 C   0  0
   -4.0604   -1.0459    0.0000 C   0  0
   -3.2685   -1.3029    0.0000 N   0  0
   -2.7793   -0.6292    0.0000 N   0  0
   -3.2690    0.0441    0.0000 C   0  0
   -4.7798    1.0229    0.0000 N   0  0
   -3.0129   -2.0890    0.0000 C   0  0
   -3.5658   -2.7033    0.0000 C   0  0
   -2.2045   -2.2606    0.0000 C   0  0
   -3.0140    0.8287    0.0000 C   0  0
   -2.2074    0.9976    0.0000 C   0  0
   -3.3153    2.2205    0.0000 N   0  0
   -3.5665    1.4369    0.0000 C   0  0
   -2.5046    2.3955    0.0000 C   0  0
   -1.9569    1.7810    0.0000 C   0  0
   -1.1530    1.9486    0.0000 C   0  0
   -0.8956    2.7302    0.0000 C   0  0
   -1.4483    3.3444    0.0000 C   0  0
   -2.2503    3.1736    0.0000 C   0  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
  3  6  2  0
  9 14  1  0
  1  2  2  0
 14 15  2  0
 15 19  1  0
  5  4  2  0
 18 16  1  0
  6  7  1  0
 16 17  2  0
 17 14  1  0
  7  8  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  4 10  1  0
 21 22  2  0
  5  6  1  0
 22 23  1  0
 23 18  2  0
M  END

><pIC50 value against TTDS00247>
5.8153085691824

><pIC50 value against TTDS00350>
6

$$$$

  SciTegic08041117222D

 25 27  0  0  0  0            999 V2000
    7.4332   -1.4160    0.0000 N   0  0
    7.4320   -2.2431    0.0000 C   0  0
    8.1465   -2.6559    0.0000 N   0  0
    8.1447   -1.0035    0.0000 C   0  0
    8.8599   -1.4125    0.0000 C   0  0
    8.8602   -2.2431    0.0000 C   0  0
    9.6503   -2.4987    0.0000 N   0  0
   10.1385   -1.8274    0.0000 N   0  0
    9.6498   -1.1556    0.0000 C   0  0
    8.1423   -0.1788    0.0000 N   0  0
   10.0769   -3.2046    0.0000 C   0  0
   10.9014   -3.1880    0.0000 C   0  0
   11.2993   -2.4656    0.0000 C   0  0
   12.1277   -2.4525    0.0000 C   0  0
   12.1025   -1.0261    0.0000 C   0  0
   11.2770   -1.0406    0.0000 C   0  0
   12.5256   -1.7343    0.0000 C   0  0
   10.8746   -1.7635    0.0000 C   0  0
    7.4269    0.2314    0.0000 C   0  0
    7.4244    1.0561    0.0000 C   0  0
    6.7064    1.4647    0.0000 C   0  0
    6.7175   -2.6549    0.0000 S   0  0
    6.0037   -2.2420    0.0000 C   0  0
    6.2975   -3.3654    0.0000 O   0  0
    7.1222   -3.3654    0.0000 O   0  0
 11 12  2  0
  2  3  1  0
 12 13  1  0
 13 14  2  0
  3  6  2  0
 15 16  1  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 13 18  1  0
 14 17  1  0
 17 15  2  0
 16 18  2  0
  8  9  2  0
 10 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  4 10  1  0
  2 22  1  0
  5  6  1  0
 22 23  1  0
  7 11  1  0
 22 24  2  0
 22 25  2  0
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDS00350>
6.14266750356873

$$$$

          11280715392D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    9.8542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9042   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9625    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  6  2  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
  4  5  2  0     0  0
 12 10  2  0     0  0
  7 17  1  0     0  0
 29 22  2  0     0  0
M  END

><pIC50 value against TTDS00247>
8.30102999566398

><pIC50 value against TTDS00350>
7.23657200643706

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -6.0030  -12.5910    0.0000 N   0  0
   -6.0041  -13.4192    0.0000 C   0  0
   -5.2886  -13.8324    0.0000 N   0  0
   -5.2904  -12.1779    0.0000 C   0  0
   -4.5743  -12.5874    0.0000 C   0  0
   -4.5741  -13.4192    0.0000 C   0  0
   -3.7809  -13.6738    0.0000 N   0  0
   -3.2941  -13.0029    0.0000 N   0  0
   -3.7833  -12.3301    0.0000 C   0  0
   -3.3728  -11.6163    0.0000 C   0  0
   -2.5459  -11.6161    0.0000 C   0  0
   -3.3789  -10.1899    0.0000 C   0  0
   -3.7866  -10.9056    0.0000 C   0  0
   -5.2929  -11.3521    0.0000 N   0  0
   -3.3591  -14.3838    0.0000 C   0  0
   -3.7629  -15.1039    0.0000 C   0  0
   -2.5334  -14.3734    0.0000 C   0  0
   -2.5486  -10.1866    0.0000 C   0  0
   -2.1379  -10.9020    0.0000 C   0  0
   -1.3306  -10.7324    0.0000 C   0  0
   -1.2424   -9.9121    0.0000 C   0  0
   -1.9942   -9.5739    0.0000 O   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00247>
5.98716277529483

><pIC50 value against TTDS00350>
5.2839966563652

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   12.6486  -17.6083    0.0000 N   0  0
   12.6474  -18.4357    0.0000 C   0  0
   13.3622  -18.8485    0.0000 N   0  0
   13.3604  -17.1955    0.0000 C   0  0
   14.0758  -17.6047    0.0000 C   0  0
   14.0761  -18.4357    0.0000 C   0  0
   14.8666  -18.6915    0.0000 N   0  0
   15.3549  -18.0198    0.0000 N   0  0
   14.8661  -17.3477    0.0000 C   0  0
   15.2762  -16.6345    0.0000 C   0  0
   16.1024  -16.6342    0.0000 C   0  0
   16.5134  -15.9198    0.0000 C   0  0
   16.0994  -15.2052    0.0000 C   0  0
   15.2702  -15.2094    0.0000 C   0  0
   14.8629  -15.9244    0.0000 C   0  0
   13.3580  -16.3705    0.0000 N   0  0
   17.3384  -15.9186    0.0000 O   0  0
   16.5096  -14.4893    0.0000 O   0  0
   17.3346  -14.4866    0.0000 C   0  0
   15.1235  -19.4757    0.0000 C   0  0
   14.6389  -20.1434    0.0000 C   0  0
   15.1241  -20.8106    0.0000 C   0  0
   15.9087  -20.5553    0.0000 C   0  0
   15.9082  -19.7303    0.0000 C   0  0
   17.7447  -13.7708    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 11 12  1  0
 19 25  1  0
M  END

><pIC50 value against TTDS00247>
6.86966623150499

><pIC50 value against TTDS00350>
6.21609642072726

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    6.1902  -17.0166    0.0000 N   0  0
    6.1891  -17.8440    0.0000 C   0  0
    6.9039  -18.2569    0.0000 N   0  0
    6.9021  -16.6039    0.0000 C   0  0
    7.6175  -17.0130    0.0000 C   0  0
    7.6177  -17.8440    0.0000 C   0  0
    8.4082  -18.0999    0.0000 N   0  0
    8.8965  -17.4281    0.0000 N   0  0
    8.4078  -16.7560    0.0000 C   0  0
    8.8179  -16.0428    0.0000 C   0  0
    9.6440  -16.0426    0.0000 C   0  0
   10.0550  -15.3281    0.0000 C   0  0
    9.6411  -14.6135    0.0000 C   0  0
    8.8118  -14.6178    0.0000 C   0  0
    8.4045  -15.3328    0.0000 C   0  0
    6.8996  -15.7789    0.0000 N   0  0
   10.8800  -15.3269    0.0000 O   0  0
   10.0513  -13.8977    0.0000 O   0  0
   10.8762  -13.8950    0.0000 C   0  0
    8.6651  -18.8840    0.0000 C   0  0  2  0  0  0
    8.1805  -19.5517    0.0000 C   0  0
    8.6658  -20.2189    0.0000 C   0  0
    9.4503  -19.9636    0.0000 N   0  0
    9.4498  -19.1386    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
 20  7  1  1
M  END

><pIC50 value against TTDS00247>
6.88272870434424

><pIC50 value against TTDS00350>
5.68824613894425

$$$$

  CDK    9/16/09,10:6

 43 48  0  0  0  0  0  0  0  0999 V2000
   15.4564    2.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1726    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8900    2.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8888    1.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6021    1.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3208    1.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3217    2.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6038    2.8508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7461   -0.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4629    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1797   -0.0416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4629    1.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8965    0.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3247    1.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6028    1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8936    1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6093   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6092   -0.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3232   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0388   -0.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0355   -0.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7690    1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    1.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6899    0.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3661   -0.1198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3753   -0.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4527    1.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0363    2.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1447    2.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0363    1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7469    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4581    1.6105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7376    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0295    2.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6639   -1.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6728   -2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943   -2.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082   -2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957   -1.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4046   -3.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  1  2  1  0  0  0  0 
  9 23  1  0  0  0  0 
 24 25  1  0  0  0  0 
 10 12  2  0  0  0  0 
  3  8  1  0  0  0  0 
 11 13  1  0  0  0  0 
 13 18  2  0  0  0  0 
 23 24  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 27  1  0  0  0  0 
 27 23  1  0  0  0  0 
  4  5  1  0  0  0  0 
 27 28  1  0  0  0  0 
 17 14  2  0  0  0  0 
 25 29  1  0  0  0  0 
  5  6  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 31  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 14 33  1  0  0  0  0 
 16 13  1  0  0  0  0 
 33 34  2  0  0  0  0 
  7  8  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35  1  2  0  0  0  0 
  1 36  1  0  0  0  0 
 17 18  1  0  0  0  0 
 36 37  2  0  0  0  0 
 37 33  1  0  0  0  0 
  2  3  1  0  0  0  0 
 28 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  9 10  1  0  0  0  0 
 39 40  2  0  0  0  0 
 19 20  2  0  0  0  0 
 40 41  1  0  0  0  0 
  3  4  1  0  0  0  0 
 41 42  2  0  0  0  0 
 42 28  1  0  0  0  0 
 20 21  1  0  0  0  0 
 40 43  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6

><pIC50 value against TTDS00350>
6

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   -4.0889  -14.5083    0.0000 C   0  0
   -4.0901  -15.3357    0.0000 C   0  0
   -3.3753  -15.7485    0.0000 C   0  0
   -2.6588  -15.3352    0.0000 C   0  0
   -2.6617  -14.5047    0.0000 C   0  0
   -3.3771  -14.0955    0.0000 C   0  0
   -1.9437  -15.7466    0.0000 N   0  0
   -1.2299  -15.3329    0.0000 C   0  0
   -0.5181  -15.7448    0.0000 N   0  0
   -0.5258  -14.0947    0.0000 C   0  0
   -1.2362  -14.5100    0.0000 N   0  0
    0.1944  -14.5059    0.0000 C   0  0
    0.1933  -15.3315    0.0000 C   0  0
    0.9065  -15.7434    0.0000 N   0  0
    1.6214  -15.3309    0.0000 C   0  0
    1.6185  -14.5022    0.0000 C   0  0
    0.9046  -14.0940    0.0000 C   0  0
    0.9064  -16.5684    0.0000 C   0  0
    2.3365  -15.7423    0.0000 O   0  0
    2.3263  -14.0883    0.0000 C   0  0
    3.0427  -14.4998    0.0000 C   0  0
    3.7551  -14.0852    0.0000 C   0  0
    3.7524  -13.2593    0.0000 C   0  0
    3.0313  -12.8498    0.0000 C   0  0
    2.3219  -13.2667    0.0000 C   0  0
    1.6047  -12.8589    0.0000 Cl  0  0
    3.0450  -15.3248    0.0000 Cl  0  0
   -4.8049  -15.7476    0.0000 N   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  2 28  1  0
M  END

><pIC50 value against TTDS00247>
7.42021640338319

><pIC50 value against TTDS00350>
10.698970004336

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   -6.0518   -6.4033    0.0000 N   0  0
   -6.0506   -7.2311    0.0000 C   0  0
   -5.3322   -7.6442    0.0000 N   0  0
   -5.3340   -5.9903    0.0000 C   0  0
   -4.6183   -6.3996    0.0000 C   0  0
   -4.6180   -7.2312    0.0000 C   0  0
   -3.8252   -7.4857    0.0000 N   0  0
   -3.3385   -6.8151    0.0000 N   0  0
   -3.8276   -6.1425    0.0000 C   0  0
   -3.4172   -5.4290    0.0000 C   0  0
   -2.5907   -5.4287    0.0000 C   0  0
   -3.4233   -4.0032    0.0000 C   0  0
   -3.8308   -4.7186    0.0000 C   0  0
   -5.3365   -5.1649    0.0000 N   0  0
   -3.4035   -8.1953    0.0000 C   0  0
   -3.8073   -8.9153    0.0000 C   0  0
   -2.5781   -8.1850    0.0000 C   0  0
   -2.5934   -3.9999    0.0000 C   0  0
   -2.1828   -4.7150    0.0000 C   0  0
   -1.3758   -4.5455    0.0000 C   0  0
   -1.2877   -3.7255    0.0000 C   0  0
   -2.0392   -3.3875    0.0000 O   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00247>
6.62342304294349

><pIC50 value against TTDS00350>
6.26921772433361

$$$$

  SciTegic12111210002D

 38 43  0  0  0  0            999 V2000
    2.5000    0.8625    0.0000 C   0  0
    3.2125   -0.3750    0.0000 C   0  0
    1.7833    1.2750    0.0000 C   0  0
    2.5000    0.0375    0.0000 N   0  0
    3.2125   -1.2000    0.0000 C   0  0
    1.0708    0.8625    0.0000 C   0  0
    1.7833    2.1000    0.0000 C   0  0
    3.2125    1.2750    0.0000 N   0  0
    0.3542    1.2750    0.0000 C   0  0
    1.0708    2.5125    0.0000 C   0  0
    2.5000    2.5125    0.0000 N   0  0
    3.9292   -1.6125    0.0000 C   0  0
    2.6000   -1.7542    0.0000 O   0  0
   -2.5042    2.1000    0.0000 N   0  0
   -3.9333    1.2750    0.0000 N   0  0
    1.0708    0.0375    0.0000 O   0  0
    3.9292    0.0375    0.0000 C   0  0
    3.2125    2.1000    0.0000 C   0  0
    0.3542    2.1000    0.0000 C   0  0
    3.7542   -2.4208    0.0000 O   0  0
    2.9375   -2.5083    0.0000 C   0  0
    4.6417   -1.2000    0.0000 C   0  0
    4.6417   -0.3750    0.0000 C   0  0
   -1.0750   -1.2000    0.0000 O   0  0
   -3.9333    2.1000    0.0000 C   0  0
   -3.2167    0.8625    0.0000 C   0  0
   -3.2167    2.5125    0.0000 C   0  0
   -2.5042    1.2750    0.0000 C   0  0
    0.3542   -0.3750    0.0000 C   0  0
    3.9292    0.8625    0.0000 Cl  0  0
   -0.3583    2.5125    0.0000 O   0  0
    0.3542   -1.2000    0.0000 C   0  0
   -0.3583    0.0375    0.0000 C   0  0
   -1.7875    2.5125    0.0000 C   0  0
   -1.0750    2.1000    0.0000 C   0  0
   -4.6458    0.8625    0.0000 C   0  0
   -0.3583   -1.6125    0.0000 C   0  0
   -1.0750   -0.3750    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  3  1  0
  7  3  2  0
  8  1  2  0
  9  6  2  0
 10  7  1  0
 11 18  2  0
 12  5  2  0
 13  5  1  0
 14 34  1  0
 15 26  1  0
 16  6  1  0
 17  2  2  0
 18  8  1  0
 19  9  1  0
 20 12  1  0
 21 13  1  0
 22 23  2  0
 23 17  1  0
 24 37  1  0
 25 27  1  0
 26 28  1  0
 27 14  1  0
 28 14  1  0
 29 16  1  0
 30 17  1  0
 31 19  1  0
 32 29  1  0
 33 29  1  0
 34 35  1  0
 35 31  1  0
 36 15  1  0
 37 32  1  0
 38 33  1  0
  7 11  1  0
 19 10  2  0
 22 12  1  0
 20 21  1  0
 24 38  1  0
 15 25  1  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00350>
7.52287874528034

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 16 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.81587664576033

><pIC50 value against TTDS00350>
6.38721614328026

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   15.0246  -25.4268    0.0000 N   0  0
   15.0234  -26.2541    0.0000 C   0  0
   15.7383  -26.6671    0.0000 N   0  0
   15.7365  -25.0139    0.0000 C   0  0
   16.4519  -25.4231    0.0000 C   0  0
   16.4522  -26.2542    0.0000 C   0  0
   17.2441  -26.5089    0.0000 N   0  0
   17.7311  -25.8383    0.0000 N   0  0
   17.2423  -25.1661    0.0000 C   0  0
   17.6524  -24.4529    0.0000 C   0  0
   18.4787  -24.4526    0.0000 C   0  0
   17.6464  -23.0277    0.0000 C   0  0
   17.2391  -23.7428    0.0000 C   0  0
   15.7341  -24.1889    0.0000 N   0  0
   18.4757  -23.0234    0.0000 C   0  0
   18.8863  -23.7392    0.0000 C   0  0
   19.7096  -23.7405    0.0000 C   0  0
   20.1232  -23.0268    0.0000 C   0  0
   19.7076  -22.3103    0.0000 C   0  0
   18.8857  -22.3126    0.0000 C   0  0
   17.6445  -27.2303    0.0000 C   0  0
   18.4695  -27.2441    0.0000 C   0  0
   17.2201  -27.9377    0.0000 C   0  0
   20.1184  -21.5948    0.0000 O   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 19 24  1  0
M  END

><pIC50 value against TTDS00247>
7.25963731050576

><pIC50 value against TTDS00350>
7.24412514432751

$$$$

  SciTegic01091216402D

 29 32  0  0  0  0            999 V2000
   18.7111   -7.7458    0.0000 N   0  0
   18.7099   -8.5732    0.0000 C   0  0
   19.4247   -8.9860    0.0000 N   0  0
   19.4229   -7.3330    0.0000 C   0  0
   20.1383   -7.7422    0.0000 C   0  0
   20.1386   -8.5686    0.0000 C   0  0
   20.9252   -8.8229    0.0000 N   0  0
   21.4103   -8.1550    0.0000 N   0  0
   20.9242   -7.4866    0.0000 C   0  0
   19.4205   -6.5080    0.0000 N   0  0
   20.1337   -6.0934    0.0000 C   0  0
   21.3375   -9.5375    0.0000 C   0  0
   22.1625   -9.5377    0.0000 C   0  0
   22.5748  -10.2523    0.0000 C   0  0
   22.5752   -8.8234    0.0000 C   0  0
   23.3974   -8.8276    0.0000 C   0  0
   23.8100   -8.1141    0.0000 C   0  0
   23.3977   -7.3985    0.0000 C   0  0
   22.5684   -7.4009    0.0000 C   0  0
   22.1595   -8.1150    0.0000 C   0  0
   17.9951   -8.9851    0.0000 S   0  0
   17.2810   -8.5720    0.0000 C   0  0
   20.1312   -5.2684    0.0000 C   0  0
   20.8463   -4.8583    0.0000 C   0  0
   20.8442   -4.0341    0.0000 C   0  0
   20.1280   -3.6229    0.0000 C   0  0
   19.4124   -4.0419    0.0000 C   0  0
   19.4180   -4.8648    0.0000 C   0  0
   20.1244   -2.7979    0.0000 F   0  0
 13 14  1  0
  1  2  2  0
 13 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
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  2 21  1  0
  4 10  1  0
 21 22  1  0
  5  6  1  0
 11 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
  7 12  1  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  3  6  2  0
 26 29  1  0
M  END

><pIC50 value against TTDS00247>
5.55129368009492

><pIC50 value against TTDS00350>
5.73048705578208

$$$$

          05080814042D 1   1.00000     0.00000     0

 30 34  0     1  0            999 V2000
   18.8755  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8743  -27.2509    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5892  -27.6638    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5874  -26.0106    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3028  -26.4199    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3036  -27.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0190  -27.6578    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7341  -27.2429    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7293  -26.4129    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0133  -26.0056    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0090  -25.1805    0.0000 N   0  0  0  0  0  0           0  0  0
   22.4389  -25.9952    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1509  -25.5784    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7213  -24.7642    0.0000 C   0  0  2  0  0  0           0  0  0
   22.5437  -24.7607    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1273  -24.0483    0.0000 C   0  0  1  0  0  0           0  0  0
   22.1220  -23.2233    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8391  -22.8050    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8342  -21.9807    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1164  -21.5720    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4023  -21.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4108  -22.8165    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1629  -26.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1640  -25.1850    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4503  -24.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7349  -25.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7377  -26.0149    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4521  -26.4235    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0196  -24.7741    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0183  -23.9490    0.0000 N   0  0  0  0  0  0           0  0  0
 15 14  1  0     0  0
 16 15  1  0     0  0
 14 16  1  0     0  0
  6  7  1  0     0  0
  1  2  2  0     0  0
  7  8  2  0     0  0
 16 17  1  6     0  0
  5  4  2  0     0  0
 17 18  2  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 25 26  2  0     0  0
 12 13  3  0     0  0
 26 27  1  0     0  0
  9 12  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1 23  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 14 11  1  1     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.06550154875643

><pIC50 value against TTDS00350>
6.11350927482752

$$$$

  SciTegic12131016252D

 31 35  0  0  0  0            999 V2000
   -6.0319   -5.3375    0.0000 N   0  0
   -6.0307   -6.1648    0.0000 C   0  0
   -5.3128   -6.5777    0.0000 N   0  0
   -5.3146   -4.9247    0.0000 C   0  0
   -4.5992   -5.3338    0.0000 C   0  0
   -4.5989   -6.1649    0.0000 C   0  0
   -3.8084   -6.4207    0.0000 N   0  0
   -3.3201   -5.7490    0.0000 N   0  0
   -3.8089   -5.0768    0.0000 C   0  0
   -3.3988   -4.3637    0.0000 C   0  0
   -2.5726   -4.3634    0.0000 C   0  0
   -2.1616   -3.6490    0.0000 C   0  0
   -2.5756   -2.9343    0.0000 C   0  0
   -3.4048   -2.9386    0.0000 C   0  0
   -3.8121   -3.6536    0.0000 C   0  0
   -5.3170   -4.0997    0.0000 N   0  0
   -2.1654   -2.2185    0.0000 F   0  0
   -1.3366   -3.6478    0.0000 O   0  0
   -3.4079   -7.1420    0.0000 C   0  0
   -2.5830   -7.1557    0.0000 C   0  0
   -2.1055   -7.8336    0.0000 N   0  0
   -1.3167   -7.5918    0.0000 N   0  0
   -1.3030   -6.7669    0.0000 N   0  0
   -2.0832   -6.4990    0.0000 C   0  0
   -0.5986   -7.9974    0.0000 C   0  0
   -2.3229   -5.7096    0.0000 C   0  0
   -0.5949   -8.8232    0.0000 C   0  0
    0.1223   -9.2292    0.0000 C   0  0
    0.8341   -8.8103    0.0000 C   0  0
    0.8241   -7.9811    0.0000 C   0  0
    0.1063   -7.5788    0.0000 C   0  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
 20 21  2  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 11 12  1  0
 22 25  1  0
  2  3  1  0
 24 26  1  0
 12 13  2  0
 25 27  2  0
  3  6  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  1  2  2  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
 31 25  1  0
M  END

><pIC50 value against TTDS00247>
7.08618614761628

><pIC50 value against TTDS00350>
6.40560744962457

$$$$

          11280715002D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -1.5458   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -0.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0417    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8250    0.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2583    0.3208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3292   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5458   -3.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0292    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9750   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9000    1.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4667    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6125   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1000   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9750   -3.4042    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  2  0     0  0
  5  1  1  0     0  0
  6  1  2  0     0  0
  7  9  2  0     0  0
  8  4  1  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  3  2  0     0  0
 12 16  2  0     0  0
 13  3  1  0     0  0
 14 15  2  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
 17 25  1  0     0  0
 18 22  1  0     0  0
 19 20  2  0     0  0
 20 24  1  0     0  0
 21  8  2  0     0  0
 22 13  1  0     0  0
 23 26  2  0     0  0
 24 10  2  0     0  0
 25 18  1  0     0  0
 26 21  1  0     0  0
  4 14  1  0     0  0
 19  7  1  0     0  0
 23 12  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.0087739243075

><pIC50 value against TTDS00350>
6.39794000867204

$$$$

          11280715522D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.9373  -22.3696    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1373  -22.1529    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6839  -22.8468    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2038  -23.4924    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9783  -23.1974    0.0000 N   0  0  3  0  0  0           0  0  0
    0.8600  -22.8878    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4834  -23.6218    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3408  -23.6599    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7173  -24.3931    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2698  -25.0872    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5583  -25.0434    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9311  -24.3098    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6654  -23.6456    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6186  -24.4704    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3085  -24.9214    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0455  -24.5489    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0885  -23.7207    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3979  -23.2733    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8437  -21.3819    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9882  -24.2887    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5413  -24.4336    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9884  -23.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8124  -23.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2603  -23.0886    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0836  -23.1288    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4613  -23.8632    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0096  -24.5587    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1879  -24.5151    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8233  -23.3455    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.7368  -24.9991    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  2  3  1  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
 16 17  1  0     0  0
  3  4  1  0     0  0
 17 18  2  0     0  0
 18 13  1  0     0  0
  5 13  1  0     0  0
  8  9  1  0     0  0
  2 19  2  0     0  0
  4  5  1  0     0  0
  4 20  2  0     0  0
  9 10  2  0     0  0
  9 21  1  0     0  0
  5  1  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  3  6  2  0     0  0
 26 27  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  2  0     0  0
 17 29  1  0     0  0
  6  7  1  0     0  0
 16 30  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.26760624017703

><pIC50 value against TTDS00350>
6

$$$$

  CDK    9/16/09,9:59

 27 30  0  0  0  0  0  0  0  0999 V2000
   19.0156  -20.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9949  -19.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2735  -18.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5681  -19.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5887  -20.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3148  -20.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6358  -21.7263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6549  -22.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3796  -22.9488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3374  -21.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0626  -21.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0876  -22.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8812  -22.7449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3463  -22.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8405  -21.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2963  -23.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8864  -24.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3015  -24.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0614  -24.1769    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.8886  -25.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3030  -26.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1289  -26.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5386  -25.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1218  -24.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9504  -22.9827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.2263  -22.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5450  -27.0224    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 12  2  0  0  0  0 
 11 10  2  0  0  0  0 
 10  7  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 11  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 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 
 23 24  2  0  0  0  0 
 24 18  1  0  0  0  0 
  8 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 10  6  1  0  0  0  0 
 22 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.49349496759513

><pIC50 value against TTDS00350>
6.30102999566398

$$$$

  CDK    9/16/09,9:59

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.3799    1.0844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6361   -0.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6783    1.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1345    0.0658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    0.7483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1752    1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9543   -1.3662    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -2.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1132   -3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -2.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1061   -2.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654   -0.1720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7894    0.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7009    2.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980    2.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5696    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565    2.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8368    3.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    4.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5931    3.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 27  2  0  0  0  0 
 11 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.15490195998574

><pIC50 value against TTDS00350>
5.15304467498018

$$$$

  CDK    9/16/09,10:7

 24 26  0  0  0  0  0  0  0  0999 V2000
   13.2714  -17.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2702  -18.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9831  -18.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9811  -17.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6993  -17.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6998  -18.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4909  -18.7798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9793  -18.1067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4900  -17.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7462  -19.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1946  -20.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4500  -20.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8975  -21.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1523  -22.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9602  -22.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5127  -21.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2548  -21.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9772  -16.4580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6898  -16.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3875  -20.0066    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5551  -18.9348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412  -18.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4061  -16.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1187  -16.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4 18  1  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 
 11 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
  2 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.1

><pIC50 value against TTDS00350>
5.31875876262441

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -5.6806    0.6084    0.0000 N   0  0
   -5.6818   -0.2190    0.0000 C   0  0
   -4.9669   -0.6319    0.0000 N   0  0
   -4.9688    1.0211    0.0000 C   0  0
   -4.2534    0.6120    0.0000 C   0  0
   -4.2531   -0.2190    0.0000 C   0  0
   -3.4607   -0.4734    0.0000 N   0  0
   -2.9743    0.1969    0.0000 N   0  0
   -3.4631    0.8690    0.0000 C   0  0
   -3.0529    1.5822    0.0000 C   0  0
   -2.2268    1.5824    0.0000 C   0  0
   -3.0590    3.0072    0.0000 C   0  0
   -3.4663    2.2922    0.0000 C   0  0
   -4.9712    1.8461    0.0000 N   0  0
   -2.2310    3.0120    0.0000 C   0  0
   -1.8192    2.2958    0.0000 C   0  0
   -0.9950    2.2954    0.0000 N   0  0
   -0.5816    3.0104    0.0000 C   0  0
   -0.9984    3.7272    0.0000 C   0  0
   -1.8213    3.7241    0.0000 N   0  0
   -3.0392   -1.1827    0.0000 C   0  0
   -3.4428   -1.9022    0.0000 C   0  0
   -2.2143   -1.1723    0.0000 C   0  0
 11 16  1  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  2  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
M  END

><pIC50 value against TTDS00247>
6

><pIC50 value against TTDS00350>
5.65757731917779

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   -5.9223   -5.6291    0.0000 N   0  0
   -5.9234   -6.4565    0.0000 C   0  0
   -5.2086   -6.8694    0.0000 N   0  0
   -5.2104   -5.2164    0.0000 C   0  0
   -4.4950   -5.6255    0.0000 C   0  0
   -4.4948   -6.4565    0.0000 C   0  0
   -3.7043   -6.7124    0.0000 N   0  0
   -3.2160   -6.0406    0.0000 N   0  0
   -3.7047   -5.3685    0.0000 C   0  0
   -3.2946   -4.6553    0.0000 C   0  0
   -2.4685   -4.6551    0.0000 C   0  0
   -2.0575   -3.9406    0.0000 C   0  0
   -2.4714   -3.2260    0.0000 C   0  0
   -3.3007   -3.2303    0.0000 C   0  0
   -3.7080   -3.9453    0.0000 C   0  0
   -5.2129   -4.3914    0.0000 N   0  0
   -3.3038   -7.4336    0.0000 C   0  0
   -2.4789   -7.4474    0.0000 C   0  0
   -3.7281   -8.1411    0.0000 C   0  0
   -2.0612   -2.5102    0.0000 O   0  0
   -1.2325   -3.9394    0.0000 F   0  0
   -4.5329   -3.9491    0.0000 F   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 12 21  1  0
  5  6  1  0
 15 22  1  0
M  END

><pIC50 value against TTDS00247>
7.26760624017703

><pIC50 value against TTDS00350>
5.72124639904717

$$$$

  CDK    6/4/10,11:41

 30 33  0  0  0  0  0  0  0  0999 V2000
   14.5277   -8.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5266   -9.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414  -10.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9578   -9.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2396   -8.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9561   -8.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5718   -8.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2357   -7.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4125   -7.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8132   -8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8118  -10.0851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8111  -10.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0962  -11.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0952  -12.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8099  -12.5586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5271  -12.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245  -11.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2411  -10.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9544  -10.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3825  -10.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6673  -11.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9536  -10.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383  -11.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246  -10.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5323  -10.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   -9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1051  -10.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1015  -10.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8157  -11.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8274   -8.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
 14 15  2  0  0  0  0 
  4  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  3  0  0  0  0 
 17 18  1  0  0  0  0 
  9  5  1  0  0  0  0 
 13 20  1  0  0  0  0 
  5  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
  1 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
  2 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  1  2  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  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 
 13 14  1  0  0  0  0 
 26 30  1  1  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.22184874961636

><pIC50 value against TTDS00350>
5.46852108295775

$$$$

          08180812492D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
   16.5122   -8.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5109   -9.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2239  -10.1367    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9432   -9.7233    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9400   -8.8922    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2219   -8.4834    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2179   -7.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2225  -10.9617    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9362  -11.3754    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9349  -12.2004    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2206  -12.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2188  -13.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9332  -13.8464    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6507  -13.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6488  -12.6079    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5035  -13.8429    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7850  -14.2496    0.0000 F   0  0  0  0  0  0           0  0  0
   16.9121  -14.5596    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0953  -13.1260    0.0000 F   0  0  0  0  0  0           0  0  0
   15.7973   -8.4843    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7982   -7.6546    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0870   -8.8933    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3691   -7.6559    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0832   -7.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0849   -6.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3732   -6.0126    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6583   -6.4267    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6602   -7.2466    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9431   -6.0156    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2295   -6.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5143   -6.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8011   -6.4271    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8022   -7.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5225   -7.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2328   -7.2484    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0894   -7.6665    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3739   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6628   -7.6653    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6612   -8.4907    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3768   -8.9032    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0940   -8.4902    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9465   -8.9028    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6515  -10.9640    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
  2  3  1  0     0  0
 22 20  2  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  3  8  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 36 37  1  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 33 36  1  0     0  0
  1 20  1  0     0  0
 39 42  1  0     0  0
  9 10  1  0     0  0
  9 43  2  0     0  0
M  END

><pIC50 value against TTDS00247>
8.52287874528034

><pIC50 value against TTDS00350>
8.69897000433602

$$$$

  CDK    9/16/09,9:50

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.5542   -1.9292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5542   -2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -3.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782   -1.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782   -2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -3.0105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638   -1.6740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0186   -3.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2662   -0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6939   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4079   -0.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4084    0.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6889    0.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9778    0.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223    0.9594    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8333    1.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5387    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7052    1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1132    2.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6961    3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301   -0.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403   -3.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252   -2.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -3.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777   -3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1809   -3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7328   -2.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780   -2.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6664   -1.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1181   -2.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9000   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4330   -4.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 18 20  1  0  0  0  0 
  5  4  2  0  0  0  0 
 18 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
  4 11  1  0  0  0  0 
 20 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 10 29  2  0  0  0  0 
 13 14  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  2  0  0  0  0 
 14 15  2  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 35  2  0  0  0  0 
 35 30  1  0  0  0  0 
 16 17  2  0  0  0  0 
 35 36  1  0  0  0  0 
 17 12  1  0  0  0  0 
 31 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.18177410638604

><pIC50 value against TTDS00350>
7.26520017041115

$$$$

          11280714552D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    8.3542   -0.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500    0.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0625    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0750   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3667   -1.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7750    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7625    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5000    0.1500    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4792    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4875    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -2.7667    0.0000 N   0  0  3  0  0  0           0  0  0
    9.0792   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2167   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292    2.1958    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.1917    2.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.5042   -0.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2000    0.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667   -2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -1.9167    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5250   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -1.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9125    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 20  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 13  3  0     0  0
 15 11  1  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 16  2  0     0  0
 19 21  1  0     0  0
 20  6  1  0     0  0
 21 29  1  0     0  0
 22 28  1  0     0  0
 23 12  1  0     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 30  1  0     0  0
 29 30  1  0     0  0
 30 35  1  0     0  0
 31 19  1  0     0  0
 32 27  1  0     0  0
 33 26  1  0     0  0
 34 25  1  0     0  0
 35 36  1  0     0  0
 36 32  1  0     0  0
  5  8  1  0     0  0
 17 15  2  0     0  0
 10 18  1  0     0  0
 22 19  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.85387196432176

><pIC50 value against TTDS00350>
9.10790539730952

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    6.9611  -25.4541    0.0000 N   0  0
    6.9599  -26.2815    0.0000 C   0  0
    7.6747  -26.6944    0.0000 N   0  0
    7.6729  -25.0414    0.0000 C   0  0
    8.3883  -25.4505    0.0000 C   0  0
    8.3886  -26.2815    0.0000 C   0  0
    9.1791  -26.5374    0.0000 N   0  0
    9.6674  -25.8656    0.0000 N   0  0
    9.1786  -25.1935    0.0000 C   0  0
    9.5887  -24.4803    0.0000 C   0  0
   10.4149  -24.4801    0.0000 C   0  0
   10.8259  -23.7656    0.0000 C   0  0
   10.4119  -23.0510    0.0000 C   0  0
    9.5827  -23.0553    0.0000 C   0  0
    9.1754  -23.7703    0.0000 C   0  0
    7.6705  -24.2164    0.0000 N   0  0
   10.8221  -22.3352    0.0000 Cl  0  0
   11.6509  -23.7644    0.0000 O   0  0
    9.5796  -27.2586    0.0000 C   0  0
   10.4045  -27.2724    0.0000 C   0  0
   10.8026  -27.9941    0.0000 C   0  0
   11.6238  -28.0098    0.0000 C   0  0
   12.0521  -27.3042    0.0000 N   0  0
   11.6528  -26.5812    0.0000 C   0  0
   10.8254  -26.5637    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  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
M  END

><pIC50 value against TTDS00247>
6.69464863055338

><pIC50 value against TTDS00350>
5.34678748622466

$$$$

          11280715232D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    4.0917   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -6.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9375   -5.2750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7667   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9042   -6.1042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2042   -7.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -6.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0542   -7.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -5.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -8.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -8.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2542   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9250   -9.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417  -10.1917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -9.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4917   -8.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042  -10.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  3  1  0     0  0
 10  6  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 13  2  0     0  0
 15 12  2  0     0  0
 16 14  1  0     0  0
 17 15  1  0     0  0
 18 16  1  0     0  0
 19 17  1  0     0  0
 20 23  2  0     0  0
 21 22  2  0     0  0
 22 13  1  0     0  0
 23 12  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 19  1  0     0  0
  5  6  2  0     0  0
  7 11  1  0     0  0
 17 25  2  0     0  0
 16 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.10790539730952

><pIC50 value against TTDS00350>
5.46852108295775

$$$$

  SciTegic08241115302D

 32 37  0  0  0  0            999 V2000
   -0.5809   -9.8138    0.0000 C   0  0
   -0.1675   -9.0977    0.0000 C   0  0
   -0.9943   -9.0977    0.0000 C   0  0
   -0.5809  -11.4675    0.0000 C   0  0
   -0.5809  -12.2944    0.0000 O   0  0
    0.1327  -10.2313    0.0000 C   0  0
    0.1311  -11.0564    0.0000 C   0  0
    0.8436  -11.4685    0.0000 C   0  0
    1.5583  -11.0567    0.0000 C   0  0
    1.5559  -10.2285    0.0000 C   0  0
    0.8427   -9.8202    0.0000 C   0  0
    2.2706   -9.8128    0.0000 C   0  0
   -1.2946  -11.0582    0.0000 C   0  0
   -1.2945  -10.2314    0.0000 C   0  0
   -2.0809   -9.9759    0.0000 N   0  0
   -2.0810  -11.3137    0.0000 C   0  0
   -2.5628  -10.6440    0.0000 C   0  0
   -3.3817  -10.7273    0.0000 C   0  0
   -3.7199  -11.4795    0.0000 C   0  0
   -3.2329  -12.1494    0.0000 C   0  0
   -2.4157  -12.0628    0.0000 C   0  0
   -4.5423  -11.5645    0.0000 C   0  0
   -5.3679  -11.6511    0.0000 N   0  0
    2.9871  -10.2295    0.0000 C   0  0
    3.6997   -9.8174    0.0000 C   0  0
    3.7013   -8.9901    0.0000 N   0  0
    2.9841   -8.5768    0.0000 C   0  0
    2.2652   -8.9906    0.0000 C   0  0
    4.4176   -8.5771    0.0000 C   0  0
    5.2113   -8.7944    0.0000 C   0  0
    5.4258   -7.9958    0.0000 O   0  0
    4.6272   -7.7813    0.0000 C   0  0
 15 17  1  0
 16 13  1  0
  6  7  2  0
 14  1  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
 13  4  1  0
 18 19  2  0
  8  9  2  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
  6  1  1  0
 22 23  3  0
 12 24  1  0
 10 11  2  0
 11  6  1  0
  2  1  1  0
 10 12  1  0
 13 14  2  0
 12 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4  5  2  0
 26 29  1  0
 29 30  1  0
  1  3  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END

><pIC50 value against TTDS00247>
6.60205999132796

><pIC50 value against TTDS00350>
6.43179827593301

$$$$

  SciTegic12131016252D

 27 30  0  0  0  0            999 V2000
    7.2038   -5.6226    0.0000 N   0  0
    7.2026   -6.4495    0.0000 C   0  0
    7.9172   -6.8623    0.0000 N   0  0
    7.9153   -5.2100    0.0000 C   0  0
    8.6304   -5.6189    0.0000 C   0  0
    8.6307   -6.4496    0.0000 C   0  0
    9.4209   -6.7053    0.0000 N   0  0
    9.9090   -6.0339    0.0000 N   0  0
    9.4204   -5.3620    0.0000 C   0  0
    9.8304   -4.6492    0.0000 C   0  0
   10.6561   -4.6489    0.0000 C   0  0
   11.0670   -3.9348    0.0000 C   0  0
   10.6532   -3.2204    0.0000 C   0  0
    9.8243   -3.2247    0.0000 C   0  0
    9.4172   -3.9394    0.0000 C   0  0
    7.9129   -4.3853    0.0000 N   0  0
   11.8916   -3.9336    0.0000 O   0  0
   11.0632   -2.5049    0.0000 O   0  0
   11.8878   -2.5022    0.0000 C   0  0
   12.3050   -4.6471    0.0000 C   0  0
   12.2978   -1.7867    0.0000 C   0  0
    9.6760   -7.4879    0.0000 C   0  0
    9.1224   -8.1003    0.0000 C   0  0
    9.3746   -8.8817    0.0000 C   0  0
   10.1807   -9.0570    0.0000 C   0  0
   10.7343   -8.4446    0.0000 C   0  0
   10.4818   -7.6567    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 19 21  1  0
 22 23  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  7 22  1  0
M  END

><pIC50 value against TTDS00247>
6.75696195131371

><pIC50 value against TTDS00350>
5.21824462534753

$$$$

          11280715392D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    1.4917   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -4.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4917   -2.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.7875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7792   -4.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7792   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5375   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -5.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0750   -2.9250    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3250   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -7.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3417   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -6.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -7.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -1.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5750   -7.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6000   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -0.7625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2375   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14 17  1  0     0  0
 15  6  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 14  2  0     0  0
 20  8  1  0     0  0
 21 14  1  0     0  0
 22 16  1  0     0  0
 23  9  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
 27 24  1  0     0  0
  4  5  2  0     0  0
 11  8  2  0     0  0
 10 18  1  0     0  0
 26 22  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.42021640338319

><pIC50 value against TTDS00350>
6.15490195998574

$$$$

  CDK    9/16/09,9:41

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.1146   -6.4929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4025   -6.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -5.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1183   -4.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258   -5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -4.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2543   -5.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2547   -6.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384   -6.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   -6.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1118   -4.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9715   -6.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -7.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751   -4.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9719   -4.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4006   -3.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750   -3.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6880   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -2.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -4.0204    0.0000 Cl  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 
  3  4  1  0  0  0  0 
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9 10  1  0  0  0  0 
  1 10  2  0  0  0  0 
  5 10  1  0  0  0  0 
  4 11  1  0  0  0  0 
 12 13  1  0  0  0  0 
  8 12  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7 14  1  0  0  0  0 
 16 17  1  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 
 16 21  2  0  0  0  0 
 18 22  1  0  0  0  0 
 11 16  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.56863623584101

><pIC50 value against TTDS00350>
6.90308998699194

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   13.5652  -24.9916    0.0000 N   0  0
   13.5641  -25.8190    0.0000 C   0  0
   14.2789  -26.2319    0.0000 N   0  0
   14.2771  -24.5789    0.0000 C   0  0
   14.9925  -24.9880    0.0000 C   0  0
   14.9927  -25.8190    0.0000 C   0  0
   15.7832  -26.0756    0.0000 N   0  0
   16.2715  -25.4031    0.0000 N   0  0
   15.7828  -24.7310    0.0000 C   0  0
   16.1929  -24.0178    0.0000 C   0  0
   17.0190  -24.0176    0.0000 C   0  0
   17.4300  -23.3031    0.0000 C   0  0
   17.0161  -22.5885    0.0000 C   0  0
   16.1868  -22.5928    0.0000 C   0  0
   15.7795  -23.3078    0.0000 C   0  0
   14.2746  -23.7539    0.0000 N   0  0
   18.2550  -23.3019    0.0000 O   0  0
   17.4322  -24.7317    0.0000 F   0  0
   16.0405  -26.8606    0.0000 C   0  0
   15.5558  -27.5282    0.0000 C   0  0
   16.0409  -28.1955    0.0000 C   0  0
   16.8255  -27.9403    0.0000 C   0  0
   16.8252  -27.1154    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 11 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
8

><pIC50 value against TTDS00350>
7.20065945054642

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   15.3027  -12.2000    0.0000 N   0  0
   15.3016  -13.0273    0.0000 C   0  0
   16.0164  -13.4402    0.0000 N   0  0
   16.0146  -11.7872    0.0000 C   0  0
   16.7300  -12.1963    0.0000 C   0  0
   16.7302  -13.0274    0.0000 C   0  0
   17.5227  -13.2818    0.0000 N   0  0
   18.0090  -12.6115    0.0000 N   0  0
   17.5203  -11.9393    0.0000 C   0  0
   17.9304  -11.2262    0.0000 C   0  0
   18.7565  -11.2259    0.0000 C   0  0
   17.9243   -9.8011    0.0000 C   0  0
   17.5170  -10.5161    0.0000 C   0  0
   16.0121  -10.9622    0.0000 N   0  0
   18.7523   -9.7964    0.0000 C   0  0
   19.1641  -10.5125    0.0000 C   0  0
   19.9884  -10.5129    0.0000 C   0  0
   20.4017   -9.7980    0.0000 C   0  0
   19.9849   -9.0811    0.0000 C   0  0
   19.1620   -9.0842    0.0000 O   0  0
   17.9441  -13.9910    0.0000 C   0  0
   17.5406  -14.7106    0.0000 C   0  0
   20.4004  -11.2276    0.0000 O   0  0
   18.7690  -13.9807    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 17 23  2  0
 11 16  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00247>
5.79588001734407

><pIC50 value against TTDS00350>
5.65757731917779

$$$$

  SciTegic01161211252D

 33 36  0  0  0  0            999 V2000
   10.9771   -4.7071    0.0000 C   0  0
   10.9771   -5.5366    0.0000 C   0  0  2  0  0  0
   11.6915   -5.9491    0.0000 C   0  0
   12.4106   -5.5366    0.0000 C   0  0
   12.4106   -4.7071    0.0000 C   0  0  1  0  0  0
   11.6915   -4.2900    0.0000 C   0  0
   13.1247   -4.2953    0.0000 C   0  0
   13.8390   -4.7102    0.0000 N   0  0
   13.8356   -3.0602    0.0000 C   0  0
   13.1241   -3.4737    0.0000 N   0  0
   14.5547   -3.4732    0.0000 C   0  0
   14.5579   -4.2977    0.0000 C   0  0
   15.3429   -4.5495    0.0000 N   0  0
   15.8251   -3.8804    0.0000 C   0  0
   15.3378   -3.2155    0.0000 N   0  0
   13.8335   -2.2352    0.0000 N   0  0
   14.5470   -1.8209    0.0000 C   0  0
   15.2612   -2.2335    0.0000 C   0  0
   15.9741   -1.8199    0.0000 C   0  0
   15.9725   -0.9941    0.0000 C   0  0
   15.2520   -0.5835    0.0000 C   0  0
   14.5419   -0.9996    0.0000 C   0  0
   16.6854   -0.5788    0.0000 P   0  0
   17.4013   -0.9886    0.0000 C   0  0
   18.1143   -0.5733    0.0000 P   0  0
   18.8303   -0.9831    0.0000 O   0  0
   18.1111    0.2517    0.0000 O   0  0
   16.6822    0.2462    0.0000 O   0  0
   18.1086   -1.3979    0.0000 O   0  0
   16.6240   -1.3704    0.0000 O   0  0
   15.7483   -5.2571    0.0000 C   0  0
   16.5733   -5.2599    0.0000 C   0  0
   10.2625   -5.9491    0.0000 N   0  0
  9 16  1  0
  8 12  1  0
 16 17  1  0
  1  6  1  0
 17 18  2  0
 11  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  7  1  0
 21 22  2  0
 22 17  1  0
  5  7  1  1
 20 23  1  0
 11 12  2  0
 23 24  1  0
  3  4  1  0
 24 25  1  0
  5  4  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 23 28  2  0
  1  2  1  0
 25 29  1  0
 12 13  1  0
 23 30  1  0
 13 14  1  0
 13 31  1  0
 14 15  2  0
 31 32  1  0
 15 11  1  0
  7  8  2  0
  2 33  1  6
M  END

><pIC50 value against TTDS00247>
7.16749108729376

><pIC50 value against TTDS00350>
7.16749108729376

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
   13.6499    0.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6486    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3607   -0.3142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3588    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0760    0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0765    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8667   -0.1580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3546    0.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8659    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1175    1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9248    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1789    2.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6269    3.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8174    3.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5669    2.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1208   -0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680   -1.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8225   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6295   -2.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1813   -1.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9238   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3548    2.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9849    3.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5365    2.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.3

><pIC50 value against TTDS00350>
7.22184874961636

$$$$

  Mrv0541 04051115152D          

 29 32  0  0  0  0            999 V2000
   -0.9920   -3.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1354   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4209   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065    0.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659   -0.2545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8659    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1514    2.6330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    2.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.1580    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  2  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 17  1  0  0  0  0
 20 17  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
8.24565166428898

><pIC50 value against TTDS00350>
8.55284196865778

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
   -6.0194  -16.7625    0.0000 N   0  0
   -6.0182  -17.5898    0.0000 C   0  0
   -5.3003  -18.0027    0.0000 N   0  0
   -5.3021  -16.3497    0.0000 C   0  0
   -4.5867  -16.7588    0.0000 C   0  0
   -4.5864  -17.5899    0.0000 C   0  0
   -3.7959  -17.8457    0.0000 N   0  0
   -3.3076  -17.1740    0.0000 N   0  0
   -3.7964  -16.5018    0.0000 C   0  0
   -3.3863  -15.7887    0.0000 C   0  0
   -2.5601  -15.7884    0.0000 C   0  0
   -2.1491  -15.0740    0.0000 C   0  0
   -2.5631  -14.3593    0.0000 C   0  0
   -3.3923  -14.3636    0.0000 C   0  0
   -3.7996  -15.0786    0.0000 C   0  0
   -5.3045  -15.5247    0.0000 N   0  0
   -1.3241  -15.0728    0.0000 O   0  0
   -2.1529  -13.6435    0.0000 O   0  0
   -1.3279  -13.6408    0.0000 C   0  0
   -3.5390  -18.6299    0.0000 C   0  0
   -4.0236  -19.2976    0.0000 C   0  0
   -3.5384  -19.9648    0.0000 C   0  0
   -2.7538  -19.7095    0.0000 C   0  0
   -2.7543  -18.8845    0.0000 C   0  0
   -2.0861  -20.1941    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
 11 12  1  0
 23 25  1  0
M  END

><pIC50 value against TTDS00247>
8.39794000867204

><pIC50 value against TTDS00350>
7.16749108729376

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.2861   -0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2849   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9997   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7162   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7133   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9979    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1401   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8539   -1.5855    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1413   -0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8564    0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5668   -0.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2814    0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2831    0.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5642    1.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8526    0.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5629   -1.1778    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1367    1.2941    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5701   -1.5851    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8560   -1.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612   -0.3472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479    0.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4321   -0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4341   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1480   -1.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7174    0.0660    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0032   -0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2885    0.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4258   -0.3477    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1405    0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8547   -0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4253   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1396   -1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
  2 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.18045606445813

><pIC50 value against TTDS00350>
6.60205999132796

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.4306  -25.2291    0.0000 N   0  0
   -5.4318  -26.0565    0.0000 C   0  0
   -4.7169  -26.4694    0.0000 N   0  0
   -4.7187  -24.8164    0.0000 C   0  0
   -4.0034  -25.2255    0.0000 C   0  0
   -4.0031  -26.0565    0.0000 C   0  0
   -3.2126  -26.3131    0.0000 N   0  0
   -2.7243  -25.6406    0.0000 N   0  0
   -3.2131  -24.9685    0.0000 C   0  0
   -2.8029  -24.2553    0.0000 C   0  0
   -1.9768  -24.2551    0.0000 C   0  0
   -1.5658  -23.5406    0.0000 C   0  0
   -1.9797  -22.8260    0.0000 C   0  0
   -2.8090  -22.8303    0.0000 C   0  0
   -3.2163  -23.5453    0.0000 C   0  0
   -4.7212  -23.9914    0.0000 N   0  0
   -1.5696  -22.1102    0.0000 C   0  0
   -0.7408  -23.5394    0.0000 O   0  0
   -2.9575  -27.0977    0.0000 C   0  0
   -3.5094  -27.7109    0.0000 C   0  0
   -2.1505  -27.2690    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00247>
8.36653154442041

><pIC50 value against TTDS00350>
7.50863830616573

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   17.2069  -27.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2057  -27.8273    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9206  -28.2402    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6370  -27.8269    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6341  -26.9963    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9188  -26.5872    0.0000 C   0  0  0  0  0  0           0  0  0
   19.3471  -26.5811    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0631  -26.9909    0.0000 N   0  0  0  0  0  0           0  0  0
   19.3439  -25.7561    0.0000 O   0  0  0  0  0  0           0  0  0
   20.7418  -26.5215    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5180  -26.7976    0.0000 S   0  0  0  0  0  0           0  0  0
   22.0182  -26.1415    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5487  -25.4630    0.0000 N   0  0  0  0  0  0           0  0  0
   20.7585  -25.6999    0.0000 N   0  0  0  0  0  0           0  0  0
   22.8429  -26.1605    0.0000 S   0  0  0  0  0  0           0  0  0
   23.2718  -25.4557    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0966  -25.4747    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4881  -26.1977    0.0000 C   0  0  0  0  0  0           0  0  0
   25.3121  -26.2170    0.0000 C   0  0  0  0  0  0           0  0  0
   25.7418  -25.5117    0.0000 C   0  0  0  0  0  0           0  0  0
   25.3415  -24.7855    0.0000 C   0  0  0  0  0  0           0  0  0
   24.5188  -24.7697    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9163  -25.7622    0.0000 Cl  0  0  0  0  0  0           0  0  0
   26.5666  -25.5296    0.0000 F   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  6 23  1  0     0  0
  5  6  2  0     0  0
 20 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.04575749056067

><pIC50 value against TTDS00350>
6.39147396642281

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
    1.2834  -17.8209    0.0000 N   0  0
    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 24 26  2  0
 11 13  2  0
  1  2  2  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00247>
7.88605664769316

><pIC50 value against TTDS00350>
8.30102999566398

$$$$

  CDK    9/16/09,9:50

 35 38  0  0  0  0  0  0  0  0999 V2000
    5.5833   -0.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5833   -1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   -2.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954   -0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0074   -0.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073   -1.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7929   -1.9772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2785   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   -0.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0478   -2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8548   -2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1096   -3.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2954    0.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5547   -4.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8090   -5.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6168   -5.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0098    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7231    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4371    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4375    1.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180    1.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0070    1.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1514    1.9927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.8625    2.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5679    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7344    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125   -3.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1727   -4.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482   -4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4603   -3.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8695   -2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544   -1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405   -2.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
 16 28  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.33724216831843

><pIC50 value against TTDS00350>
8.80410034759077

$$$$

  CDK    9/16/09,10:7

 28 31  0  0  0  0  0  0  0  0999 V2000
   -4.1540   -7.7640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553   -8.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4423   -9.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444   -7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7262   -7.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -8.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -8.8481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462   -8.1750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9354   -7.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6791   -9.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308  -10.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754  -11.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280  -11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2731  -12.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4653  -12.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128  -11.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1705  -11.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -6.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378  -10.0750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -9.0031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5842   -8.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1646   -6.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1684   -5.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -4.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4605   -4.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1774   -3.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8923   -4.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8853   -4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 11 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  2  3  2  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.43179827593301

><pIC50 value against TTDS00350>
6.58502665202918

$$$$

  CDK    9/16/09,10:7

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.0530  -16.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7640  -17.2569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7620  -15.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4796  -16.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4801  -16.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2705  -17.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7584  -16.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696  -15.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5213  -14.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3287  -14.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5830  -14.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0309  -13.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212  -13.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9706  -14.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5245  -17.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9716  -18.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2262  -19.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0333  -19.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5853  -18.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3278  -18.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7582  -14.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2896  -20.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7392  -20.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.7

><pIC50 value against TTDS00350>
7.15490195998574

$$$$

  CDK    9/16/09,10:7

 21 24  0  0  0  0  0  0  0  0999 V2000
   -5.5150  -26.1864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163  -27.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8051  -27.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8070  -25.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908  -26.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902  -27.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011  -27.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140  -26.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3020  -25.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508  -25.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445  -24.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9908  -24.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5420  -23.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504  -23.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6006  -24.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8110  -24.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461  -28.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5312  -28.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463  -29.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2615  -29.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2618  -28.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.9

><pIC50 value against TTDS00350>
6.85387196432176

$$$$

          11290712382D 1   1.00000     0.00000     0

 38 42  0     0  0            999 V2000
    1.0206  -18.0069    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7370  -17.5935    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7341  -16.7630    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0188  -16.3539    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3057  -17.5940    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3081  -16.7643    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4082  -16.3492    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1273  -16.7627    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1256  -17.5956    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4087  -18.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4471  -16.3478    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1600  -15.9354    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0170  -15.5289    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7306  -15.1149    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4463  -15.5310    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1595  -15.1177    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1582  -14.2918    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4378  -13.8857    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7277  -14.2966    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8702  -13.8751    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.0122  -13.8858    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.8746  -15.5290    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5884  -15.1154    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8391  -18.0098    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5897  -17.6746    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1403  -18.2890    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7261  -19.0025    0.0000 O   0  0  0  0  0  0           0  0  0
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   -3.9610  -18.2047    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2983  -17.4518    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.8098  -16.7826    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1439  -16.0322    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9645  -15.9436    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4500  -16.6118    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1149  -17.3686    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2990  -15.1894    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8418  -16.3504    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5562  -16.7630    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  6  1  0     0  0
 17 20  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 16 22  1  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  3 11  1  0     0  0
  9 24  1  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 11 12  3  0     0  0
  5  6  2  0     0  0
  4 13  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
  2  3  1  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 33 36  1  0     0  0
  3  4  2  0     0  0
  8 37  1  0     0  0
 17 18  1  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDS00247>
9.10790539730952

><pIC50 value against TTDS00350>
9.39794000867204

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
    0.5902  -11.6583    0.0000 N   0  0
    0.5891  -12.4857    0.0000 C   0  0
    1.3039  -12.8985    0.0000 N   0  0
    1.3021  -11.2455    0.0000 C   0  0
    2.0175  -11.6547    0.0000 C   0  0
    2.0177  -12.4857    0.0000 C   0  0
    2.8082  -12.7415    0.0000 N   0  0
    3.2965  -12.0698    0.0000 N   0  0
    2.8078  -11.3977    0.0000 C   0  0
    3.2179  -10.6845    0.0000 C   0  0
    4.0440  -10.6842    0.0000 C   0  0
    4.4550   -9.9698    0.0000 C   0  0
    4.0411   -9.2552    0.0000 C   0  0
    3.2118   -9.2594    0.0000 C   0  0
    2.8045   -9.9744    0.0000 C   0  0
    1.2996  -10.4205    0.0000 N   0  0
    3.2087  -13.4628    0.0000 C   0  0
    4.0336  -13.4766    0.0000 C   0  0
    5.2800   -9.9686    0.0000 O   0  0
    4.4513   -8.5393    0.0000 O   0  0
    5.2762   -8.5366    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
M  END

><pIC50 value against TTDS00247>
7.17392519729917

><pIC50 value against TTDS00350>
6.75202673363819

$$$$

          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 TTDS00247>
9.08092190762393

><pIC50 value against TTDS00350>
7.52287874528034

$$$$

          11280714552D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    5.0667   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0542   -0.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -3.3917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4792   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9250   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1917    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6458   -4.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7875   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -3.3917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6375   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417    0.7208    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.8917    0.7458    0.0000 Cl  0  0  0  0  0  0           0  0  0
    1.5000   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -1.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9042   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7792   -3.3917    0.0000 C   0  0  3  0  0  0           0  0  0
    0.7875   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0667   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3625   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2125   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 20  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 13  2  0     0  0
 12 17  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  3  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 22  1  0     0  0
 20  6  1  0     0  0
 21 12  1  0     0  0
 22 31  1  0     0  0
 23 30  1  0     0  0
 24 13  1  0     0  0
 25 16  1  0     0  0
 26 21  1  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
 32 19  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
 35 33  1  0     0  0
  5  8  1  0     0  0
 18 16  2  0     0  0
 10 12  1  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.85387196432176

><pIC50 value against TTDS00350>
5.82390874094432

$$$$

  CDK    9/16/09,9:59

 27 29  0  0  0  0  0  0  0  0999 V2000
   -1.9719   -5.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -4.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -5.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727   -5.7758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3517   -7.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3326   -7.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079   -8.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6501   -6.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -7.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1063   -8.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6412   -7.3666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -6.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6912   -8.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1011   -9.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6860  -10.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9261   -9.4811    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989  -10.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845  -11.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1414  -11.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511  -10.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343  -10.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0371   -8.2869    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7612   -7.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7806   -7.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -6.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8 11  2  0  0  0  0 
 10  9  2  0  0  0  0 
  9  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  2  0  0  0  0 
 14 10  1  0  0  0  0 
 12 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 17  1  0  0  0  0 
  7 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  9  5  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.27002571430044

><pIC50 value against TTDS00350>
6.55284196865778

$$$$

  SciTegic01311317052D

 30 33  0  0  0  0            999 V2000
   15.9391   -7.8237    0.0000 N   0  0
   15.9379   -8.6512    0.0000 C   0  0
   16.6508   -9.0642    0.0000 N   0  0
   16.6489   -7.4109    0.0000 C   0  0
   15.2228   -9.0627    0.0000 S   0  0
   16.6450   -6.5859    0.0000 N   0  0
   18.1578   -8.9065    0.0000 N   0  0
   18.6457   -8.2341    0.0000 N   0  0
   18.1569   -7.5625    0.0000 C   0  0
   17.3670   -7.8196    0.0000 C   0  0
   17.3676   -8.6504    0.0000 C   0  0
   18.5624   -9.6158    0.0000 C   0  0
   19.3874   -9.6201    0.0000 C   0  0
   19.8036   -8.9079    0.0000 C   0  0
   19.7962  -10.3368    0.0000 Cl  0  0
   20.6274   -8.9141    0.0000 C   0  0
   21.0437   -8.2028    0.0000 C   0  0
   20.6348   -7.4851    0.0000 C   0  0
   19.8056   -7.4834    0.0000 C   0  0
   19.3931   -8.1955    0.0000 C   0  0
   14.5089   -8.6493    0.0000 C   0  0
   15.9287   -6.1767    0.0000 C   0  0
   15.9290   -5.3533    0.0000 C   0  0
   15.2135   -4.9443    0.0000 C   0  0
   14.5000   -5.3602    0.0000 C   0  0
   14.5065   -6.1894    0.0000 C   0  0
   15.2226   -6.5948    0.0000 C   0  0
   15.2101   -4.1193    0.0000 Cl  0  0
   14.5101   -7.8243    0.0000 C   0  0
   13.7962   -7.4107    0.0000 C   0  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  2  0
 11  7  1  0
 23 24  1  0
  2  5  1  0
 24 25  2  0
  7 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 22  1  0
 12 13  1  0
 24 28  1  0
  4  6  1  0
 21 29  1  0
 13 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00247>
5.92081875395237

><pIC50 value against TTDS00350>
6.82390874094432

$$$$

          11280715012D 1   1.00000     0.00000     0

 41 42  0     1  0            999 V2000
   -0.7125  -10.9292    0.0000 P   0  0  3  0  0  0           0  0  0
    3.1917   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0917   -6.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7917   -5.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -6.2000    0.0000 C   0  0  1  0  0  0           0  0  0
    8.6042   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -5.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917   -5.6792    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7000   -6.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -9.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3042  -10.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -7.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083   -5.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -7.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333  -11.9500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7375  -11.1042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5042   -6.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0958   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -7.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7667   -7.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -7.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -8.9250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2750   -8.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8792   -9.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -8.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    0.4917   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -9.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292  -10.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292  -10.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167  -10.8542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  9  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  6 17  1  6     0  0
  7 10  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  1  1  0     0  0
 13 26  1  0     0  0
 14  1  2  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17 28  1  0     0  0
 18  7  2  0     0  0
 19 11  2  0     0  0
 20 13  2  0     0  0
  9 21  1  1     0  0
 10 22  1  6     0  0
 23  1  1  0     0  0
 24  1  1  0     0  0
 25  7  1  0     0  0
 26 21  1  0     0  0
 27 12  1  0     0  0
 28 32  2  0     0  0
 29 13  1  0     0  0
 30 22  1  0     0  0
 31 33  2  0     0  0
 32 34  1  0     0  0
 33 27  1  0     0  0
 34 27  2  0     0  0
 35 30  1  0     0  0
 36 11  1  0     0  0
 37 35  1  0     0  0
 38 35  1  0     0  0
 39 37  1  0     0  0
 40 38  1  0     0  0
 41 40  1  0     0  0
 28 31  1  0     0  0
 41 39  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.74472749489669

><pIC50 value against TTDS00350>
5.30980391997149

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   15.7402  -18.0750    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7391  -18.9023    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4539  -19.3152    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1703  -18.9019    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1675  -18.0713    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4521  -17.6622    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8804  -17.6561    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5964  -18.0659    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8773  -16.8311    0.0000 O   0  0  0  0  0  0           0  0  0
   19.2751  -17.5965    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0513  -17.8726    0.0000 S   0  0  0  0  0  0           0  0  0
   20.5515  -17.2165    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0820  -16.5380    0.0000 N   0  0  0  0  0  0           0  0  0
   19.2918  -16.7749    0.0000 N   0  0  0  0  0  0           0  0  0
   21.3763  -17.2355    0.0000 S   0  0  0  0  0  0           0  0  0
   21.8051  -16.5307    0.0000 C   0  0  0  0  0  0           0  0  0
   22.6299  -16.5497    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0214  -17.2727    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8454  -17.2920    0.0000 C   0  0  0  0  0  0           0  0  0
   24.2751  -16.5867    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8748  -15.8605    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0521  -15.8447    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0243  -19.3143    0.0000 F   0  0  0  0  0  0           0  0  0
   25.1027  -16.6010    0.0000 N   0  3  0  0  0  0           0  0  0
   25.5306  -15.8957    0.0000 O   0  0  0  0  0  0           0  0  0
   25.4996  -17.3243    0.0000 O   0  5  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  2 23  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 20 24  1  0     0  0
M  CHG  2  24   1  26  -1
M  END

><pIC50 value against TTDS00247>
6.76955107862173

><pIC50 value against TTDS00350>
6.67778070526608

$$$$

  CDK    9/16/09,9:59

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.4512  -20.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1732  -21.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8767  -20.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8565  -20.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1269  -19.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4265  -20.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1929  -22.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9190  -22.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2400  -23.8138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590  -24.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9837  -25.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9416  -23.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6667  -23.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6917  -24.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4853  -24.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9505  -24.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4447  -23.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9004  -25.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4906  -26.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9057  -26.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6656  -26.2644    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.4928  -27.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9072  -28.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7331  -28.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1428  -27.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7260  -26.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5545  -25.0702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8305  -24.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4  5  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 14  2  0  0  0  0 
 13 12  2  0  0  0  0 
 12  9  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 13  1  0  0  0  0 
 15 18  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 26 20  1  0  0  0  0 
 10 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 12  8  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.65757731917779

><pIC50 value against TTDS00350>
6.72124639904717

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   18.8361  -25.3250    0.0000 N   0  0
   18.8349  -26.1523    0.0000 C   0  0
   19.5497  -26.5652    0.0000 N   0  0
   19.5479  -24.9122    0.0000 C   0  0
   20.2633  -25.3213    0.0000 C   0  0
   20.2636  -26.1524    0.0000 C   0  0
   21.0548  -26.4073    0.0000 N   0  0
   21.5424  -25.7365    0.0000 N   0  0
   21.0536  -25.0643    0.0000 C   0  0
   19.5455  -24.0872    0.0000 N   0  0
   21.4662  -27.1224    0.0000 C   0  0
   21.0526  -27.8362    0.0000 C   0  0
   22.2912  -27.1236    0.0000 C   0  0
   21.3038  -24.2806    0.0000 C   0  0
   22.0883  -24.0254    0.0000 C   0  0
   22.0880  -23.2004    0.0000 C   0  0
   21.3033  -22.9457    0.0000 C   0  0
   20.8187  -23.6133    0.0000 S   0  0
   22.7553  -22.7152    0.0000 C   0  0
   21.0480  -22.1611    0.0000 C   0  0
   21.5998  -21.5478    0.0000 O   0  0
  4 10  1  0
  5  6  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 11 13  1  0
 14 15  2  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  9 14  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 20 21  2  0
M  END

><pIC50 value against TTDS00247>
5.82390874094432

><pIC50 value against TTDS00350>
5.58502665202918

$$$$

  SciTegic01161211242D

 36 40  0  0  0  0            999 V2000
   12.6738   -0.9588    0.0000 N   0  0
   11.9586   -0.5459    0.0000 C   0  0
   11.2476   -0.9573    0.0000 C   0  0
   11.2461   -1.7826    0.0000 N   0  0
   11.9618   -2.1949    0.0000 C   0  0
   12.6790   -1.7819    0.0000 C   0  0
   10.5314   -2.1948    0.0000 C   0  0
   14.1027   -0.9583    0.0000 C   0  0
   14.1016   -1.7857    0.0000 C   0  0
   14.8164   -2.1985    0.0000 C   0  0
   15.5328   -1.7852    0.0000 C   0  0
   15.5300   -0.9547    0.0000 C   0  0
   14.8146   -0.5455    0.0000 C   0  0
   16.2480   -2.1966    0.0000 N   0  0
   16.9618   -1.7829    0.0000 C   0  0
   17.6735   -2.1948    0.0000 N   0  0
   17.6659   -0.5447    0.0000 C   0  0
   16.9555   -0.9600    0.0000 N   0  0
   18.3860   -0.9559    0.0000 C   0  0
   18.3849   -1.7815    0.0000 C   0  0
   19.0982   -2.1934    0.0000 N   0  0
   19.8130   -1.7809    0.0000 C   0  0
   19.8101   -0.9522    0.0000 C   0  0
   19.0963   -0.5440    0.0000 C   0  0
   19.0980   -3.0184    0.0000 C   0  0
   20.5282   -2.1923    0.0000 O   0  0
   20.5180   -0.5383    0.0000 C   0  0
   21.2344   -0.9498    0.0000 C   0  0
   21.9468   -0.5352    0.0000 C   0  0
   21.9440    0.2907    0.0000 C   0  0
   21.2230    0.7002    0.0000 C   0  0
   20.5135    0.2833    0.0000 C   0  0
   19.7964    0.6911    0.0000 Cl  0  0
   21.2367   -1.7748    0.0000 Cl  0  0
   13.3882   -0.5460    0.0000 C   0  0
   13.3880    0.2790    0.0000 O   0  0
  8  9  2  0
 17 18  1  0
 18 15  2  0
  2  3  1  0
  9 10  1  0
 19 20  1  0
  3  4  1  0
 20 21  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 24 19  1  0
  5  6  1  0
 21 25  1  0
 12 13  2  0
 22 26  2  0
 13  8  1  0
  1  2  1  0
 27 28  2  0
 11 14  1  0
 28 29  1  0
  4  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
 23 27  1  0
 15 16  1  0
 32 33  1  0
 16 20  2  0
 28 34  1  0
  1  6  1  0
  8 35  1  0
 19 17  2  0
 35 36  2  0
 35  1  1  0
M  END

><pIC50 value against TTDS00247>
7.45593195564972

><pIC50 value against TTDS00350>
8.44369749923271

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1444  -18.9625    0.0000 N   0  0
    0.1432  -19.7898    0.0000 C   0  0
    0.8581  -20.2027    0.0000 N   0  0
    0.8563  -18.5497    0.0000 C   0  0
    1.5716  -18.9588    0.0000 C   0  0
    1.5719  -19.7899    0.0000 C   0  0
    2.3624  -20.0457    0.0000 N   0  0
    2.8507  -19.3740    0.0000 N   0  0
    2.3619  -18.7018    0.0000 C   0  0
    2.7721  -17.9887    0.0000 C   0  0
    3.5982  -17.9884    0.0000 C   0  0
    4.0092  -17.2740    0.0000 C   0  0
    3.5953  -16.5593    0.0000 C   0  0
    2.7660  -16.5636    0.0000 C   0  0
    2.3587  -17.2786    0.0000 C   0  0
    0.8538  -17.7247    0.0000 N   0  0
    4.0054  -15.8435    0.0000 Cl  0  0
    4.8342  -17.2728    0.0000 O   0  0
    2.6193  -20.8299    0.0000 C   0  0  1  0  0  0
    2.1347  -21.4976    0.0000 C   0  0
    2.6200  -22.1648    0.0000 C   0  0
    3.4045  -21.9094    0.0000 O   0  0
    3.4040  -21.0845    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  6
M  END

><pIC50 value against TTDS00247>
8.69897000433602

><pIC50 value against TTDS00350>
7.67778070526608

$$$$

  CDK    9/16/09,9:50

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.2542  -18.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2542  -19.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662  -20.0583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662  -18.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782  -18.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6782  -19.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638  -19.9064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9494  -19.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4638  -18.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7186  -20.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256  -20.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7805  -21.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9662  -17.5833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2256  -22.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4799  -23.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2876  -23.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8406  -22.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5833  -21.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6807  -17.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3939  -17.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1079  -17.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1084  -16.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889  -15.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6778  -16.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8223  -15.9364    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.5333  -15.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2387  -16.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4052  -15.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1328  -21.1985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 12 14  2  0  0  0  0 
  2  3  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
 13 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  2  0  0  0  0 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
 22 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
  1  2  2  0  0  0  0 
 25 27  1  0  0  0  0 
  4 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 18 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.89962945488244

><pIC50 value against TTDS00350>
7.15864052954515

$$$$

  CDK    9/16/09,9:59

 26 28  0  0  0  0  0  0  0  0999 V2000
   11.7701  -19.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4108  -21.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299  -22.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1546  -22.9613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1124  -21.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8376  -21.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8626  -22.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6562  -22.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1213  -22.0749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6155  -21.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0713  -23.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6614  -24.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0765  -24.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8364  -24.1894    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6636  -25.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780  -26.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9039  -26.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3136  -25.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8968  -24.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7254  -22.9952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013  -22.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927  -20.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3200  -27.0349    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3643  -20.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3417  -19.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0898  -20.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  7  2  0  0  0  0 
  6  5  2  0  0  0  0 
  5  2  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  6  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 13  1  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 22  1  1  0  0  0  0 
 17 23  1  0  0  0  0 
  2  3  2  0  0  0  0 
 24 25  1  0  0  0  0 
  3  4  1  0  0  0  0 
  5 26  1  0  0  0  0 
 26 22  1  0  0  0  0 
 26 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.79048498545737

><pIC50 value against TTDS00350>
6.52287874528034

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   15.1819  -11.7166    0.0000 N   0  0
   15.1807  -12.5440    0.0000 C   0  0
   15.8956  -12.9569    0.0000 N   0  0
   15.8938  -11.3039    0.0000 C   0  0
   16.6091  -11.7130    0.0000 C   0  0
   16.6094  -12.5440    0.0000 C   0  0
   17.4006  -12.7990    0.0000 N   0  0
   17.8882  -12.1281    0.0000 N   0  0
   17.3994  -11.4560    0.0000 C   0  0
   17.8096  -10.7428    0.0000 C   0  0
   18.6357  -10.7426    0.0000 C   0  0
   19.0467  -10.0281    0.0000 N   0  0
   18.6328   -9.3135    0.0000 C   0  0
   17.8035   -9.3178    0.0000 N   0  0
   17.3962  -10.0328    0.0000 C   0  0
   15.8913  -10.4789    0.0000 N   0  0
   17.8082  -13.5162    0.0000 C   0  0
   17.3908  -14.2279    0.0000 C   0  0
   18.6332  -13.5219    0.0000 C   0  0
   19.0488  -11.4567    0.0000 O   0  0
   18.6370  -12.1715    0.0000 C   0  0
   19.0429   -8.5977    0.0000 O   0  0
   19.8679   -8.5950    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 11 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 13 22  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDS00247>
5.84466396253494

><pIC50 value against TTDS00350>
5.92445303860747

$$$$

          11280715472D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    3.7125   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -1.4125    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4417   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.4250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1292   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -1.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -2.9042    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8500   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -0.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5542    0.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -0.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2708   -2.7875    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0958   -4.2042    0.0000 N   0  0  3  0  0  0           0  0  0
    1.6167   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0875   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8458   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042    1.2125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.2667    1.2333    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -0.0250   -2.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -0.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.3875   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  4  2  0     0  0
 10  6  1  0     0  0
 11  8  2  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 14  3  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18 22  1  0     0  0
 19 27  1  0     0  0
 20  3  1  0     0  0
 21 10  2  0     0  0
 22 31  1  0     0  0
 23 20  1  0     0  0
 24 20  2  0     0  0
 25 18  1  0     0  0
 26 18  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 13  1  0     0  0
 30 16  1  0     0  0
 31 33  2  0     0  0
 32 17  1  0     0  0
 33 24  1  0     0  0
 34 23  2  0     0  0
 35 19  1  0     0  0
 36 32  1  0     0  0
  3  5  2  0     0  0
 21  9  1  0     0  0
 17 16  2  0     0  0
 34 31  1  0     0  0
 28 19  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.88605664769316

><pIC50 value against TTDS00350>
8.63827216398241

$$$$

  CDK    9/16/09,9:50

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.6292  -20.2542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6292  -21.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412  -21.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412  -19.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532  -20.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532  -21.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8388  -21.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3244  -20.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8388  -19.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0936  -22.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9006  -22.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1555  -23.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412  -19.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006  -23.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8549  -24.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6626  -24.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0557  -18.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7689  -19.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4829  -18.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4834  -17.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7639  -17.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0528  -17.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1973  -17.3656    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.9083  -16.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6137  -18.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7802  -16.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9583  -23.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2185  -24.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7941  -23.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5062  -22.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153  -21.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002  -21.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.33724216831843

><pIC50 value against TTDS00350>
8.74472749489669

$$$$

          08180812482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    5.8486  -23.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8474  -24.1482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5622  -24.5610    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2787  -24.1477    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2758  -23.3172    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5604  -22.9080    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9887  -22.9020    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7047  -23.3118    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9856  -22.0770    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3834  -22.8423    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1597  -23.1184    0.0000 S   0  0  0  0  0  0           0  0  0
   10.6598  -22.4623    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1904  -21.7838    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4001  -22.0207    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4846  -22.4813    0.0000 S   0  0  0  0  0  0           0  0  0
   11.9135  -21.7765    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7382  -21.7955    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1298  -22.5185    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9538  -22.5379    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3835  -21.8326    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9831  -21.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1604  -21.0905    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5580  -22.0830    0.0000 Cl  0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  6 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.94423953531227

><pIC50 value against TTDS00350>
6.03621217265444

$$$$

  CDK    9/16/09,9:50

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.2166   -4.0708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -4.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -5.3042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -3.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -4.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6406   -4.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4262   -5.1522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9118   -4.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -3.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6811   -5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4881   -6.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7429   -6.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -2.8292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880   -7.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4423   -8.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501   -8.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431   -2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -2.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0704   -2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -1.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6403   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7847   -1.1823    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958   -0.7625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2012   -1.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3677   -0.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458   -7.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8060   -7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815   -7.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0936   -6.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5028   -5.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5041   -6.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -6.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2192   -6.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 33  1  0  0  0  0 
 16 28  1  0  0  0  0 
 32 34  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.33724216831843

><pIC50 value against TTDS00350>
8.13548891894161

$$$$

  Mrv0541 04051115152D          

 21 24  0  0  0  0            999 V2000
   -0.2798   -1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -1.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8318   -0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -1.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6388   -0.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0513   -0.1494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718   -0.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993    0.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7456    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268    0.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  1  2  1  0  0  0  0
  3  1  2  0  0  0  0
  7  6  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 14 12  1  0  0  0  0
  7  3  1  0  0  0  0
  3 11  1  0  0  0  0
  7  8  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  2  0  0  0  0
 19 20  2  0  0  0  0
 13 17  1  0  0  0  0
 17 21  2  0  0  0  0
 21 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
5.95860731484178

><pIC50 value against TTDS00350>
5.92081875395237

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -5.8639  -24.1958    0.0000 N   0  0
   -5.8651  -25.0232    0.0000 C   0  0
   -5.1503  -25.4360    0.0000 N   0  0
   -5.1521  -23.7830    0.0000 C   0  0
   -4.4367  -24.1922    0.0000 C   0  0
   -4.4364  -25.0232    0.0000 C   0  0
   -3.6459  -25.2790    0.0000 N   0  0
   -3.1576  -24.6073    0.0000 N   0  0
   -3.6464  -23.9352    0.0000 C   0  0
   -3.2363  -23.2220    0.0000 C   0  0
   -2.4101  -23.2217    0.0000 C   0  0
   -1.9991  -22.5073    0.0000 C   0  0
   -2.4131  -21.7927    0.0000 C   0  0
   -3.2423  -21.7969    0.0000 C   0  0
   -3.6496  -22.5119    0.0000 C   0  0
   -5.1545  -22.9580    0.0000 N   0  0
   -3.2454  -26.0003    0.0000 C   0  0
   -2.4205  -26.0141    0.0000 C   0  0
   -1.1741  -22.5061    0.0000 O   0  0
   -2.0029  -21.0768    0.0000 O   0  0
   -1.1779  -21.0741    0.0000 C   0  0
   -3.6698  -26.7078    0.0000 C   0  0
   -0.7606  -23.2200    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 12 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 17 22  1  0
 10 11  2  0
 19 23  1  0
M  END

><pIC50 value against TTDS00247>
6.27572413039921

><pIC50 value against TTDS00350>
5.38721614328026

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    3.5157  -15.5730    0.0000 N   0  0
    3.5146  -16.4005    0.0000 C   0  0
    4.2295  -16.8134    0.0000 N   0  0
    4.2277  -15.1602    0.0000 C   0  0
    4.9432  -15.5694    0.0000 C   0  0
    4.9434  -16.4005    0.0000 C   0  0
    5.7340  -16.6572    0.0000 N   0  0
    6.2224  -15.9846    0.0000 N   0  0
    5.7336  -15.3124    0.0000 C   0  0
    6.1467  -17.3709    0.0000 C   0  0
    5.7341  -18.0855    0.0000 C   0  0
    6.9718  -17.3708    0.0000 C   0  0
    4.2252  -14.3351    0.0000 N   0  0
    5.9839  -14.5285    0.0000 C   0  0
    6.7685  -14.2732    0.0000 N   0  0
    5.4987  -13.8611    0.0000 C   0  0
    5.9833  -13.1934    0.0000 C   0  0
    6.7652  -13.4504    0.0000 C   0  0
    7.3766  -12.9023    0.0000 C   0  0
    7.2074  -12.0971    0.0000 C   0  0
    6.4213  -11.8430    0.0000 C   0  0
    5.8132  -12.3928    0.0000 C   0  0
    6.2484  -11.0362    0.0000 O   0  0
 10 11  1  0
 10 12  1  0
  2  3  1  0
  4 13  1  0
 14 15  1  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
 15 18  1  0
 17 16  1  0
 16 14  2  0
  9 14  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  7 10  1  0
 21 22  2  0
 22 17  1  0
  5  6  1  0
 21 23  1  0
M  END

><pIC50 value against TTDS00247>
5.85387196432176

><pIC50 value against TTDS00350>
6.38721614328026

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   12.1319   -6.7416    0.0000 N   0  0
   12.1307   -7.5690    0.0000 C   0  0
   12.8456   -7.9819    0.0000 N   0  0
   12.8438   -6.3289    0.0000 C   0  0
   13.5591   -6.7380    0.0000 C   0  0
   13.5594   -7.5690    0.0000 C   0  0
   14.3518   -7.8234    0.0000 N   0  0
   14.8382   -7.1531    0.0000 N   0  0
   14.3494   -6.4810    0.0000 C   0  0
   14.7596   -5.7678    0.0000 C   0  0
   15.5857   -5.7676    0.0000 C   0  0
   14.7535   -4.3428    0.0000 C   0  0
   14.3462   -5.0578    0.0000 C   0  0
   12.8413   -5.5039    0.0000 N   0  0
   14.7733   -8.5327    0.0000 C   0  0
   14.3697   -9.2522    0.0000 C   0  0
   15.5982   -8.5223    0.0000 C   0  0
   15.5830   -4.3395    0.0000 C   0  0
   15.9933   -5.0542    0.0000 C   0  0
   16.7999   -4.8848    0.0000 N   0  0
   16.8880   -4.0653    0.0000 C   0  0
   16.1369   -3.7274    0.0000 N   0  0
   17.6038   -3.6551    0.0000 O   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 18  1  0
 10 11  2  0
 21 23  2  0
M  END

><pIC50 value against TTDS00247>
5.45593195564972

><pIC50 value against TTDS00350>
5.07572071393812

$$$$

  CDK    9/16/09,9:59

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.4257  -19.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7233  -18.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7850  -21.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660  -22.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413  -22.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0834  -21.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583  -21.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3333  -22.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5397  -22.6741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745  -21.9916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803  -21.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1246  -23.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344  -24.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1193  -24.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594  -24.1061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322  -25.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178  -26.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2919  -26.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1178  -25.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2990  -24.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4705  -22.9119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1945  -22.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4031  -19.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241  -26.9516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060  -20.4008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  8  2  0  0  0  0 
  7  6  2  0  0  0  0 
  6  3  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11  7  1  0  0  0  0 
  9 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  2  0  0  0  0 
 16 17  1  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 14  1  0  0  0  0 
  4 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 23  1  1  0  0  0  0 
 18 24  1  0  0  0  0 
  6 25  1  0  0  0  0 
 25 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.87942606879415

><pIC50 value against TTDS00350>
6.39794000867204

$$$$

          11280714462D 1   1.00000     0.00000     0

 39 40  0     1  0            999 V2000
   -0.4083   -3.6000    0.0000 P   0  0  3  0  0  0           0  0  0
    4.0917   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -7.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    5.8917   -8.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1917   -7.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2917   -8.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -8.2792    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4083   -4.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9917  -10.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7917   -6.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0917   -9.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -9.8417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8542  -11.3625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083   -2.5625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4458   -3.6000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0417   -9.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542  -11.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2917   -5.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -6.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -6.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5917   -7.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5042   -8.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042   -9.8417    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5042   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4042  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3042   -9.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3042  -11.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2042   -9.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2042  -10.8792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6 15  1  1     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  1  1  0     0  0
 11 21  1  0     0  0
 12  1  2  0     0  0
 13  3  2  0     0  0
 14  2  2  0     0  0
 15 23  1  0     0  0
  5 16  1  6     0  0
 17  8  2  0     0  0
 18 11  2  0     0  0
 19  1  1  0     0  0
 20  1  1  0     0  0
 21 16  1  0     0  0
 22 10  1  0     0  0
 23 26  1  0     0  0
 24 11  1  0     0  0
 25 27  1  0     0  0
 26 28  2  0     0  0
 27 22  2  0     0  0
 28 22  1  0     0  0
 29  9  1  0     0  0
 30 29  1  0     0  0
 31  8  1  0     0  0
 32  9  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
 35 33  1  0     0  0
 36 33  1  0     0  0
 37 35  1  0     0  0
 38 36  1  0     0  0
 39 38  1  0     0  0
 23 25  2  0     0  0
 39 37  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.09691001300806

><pIC50 value against TTDS00350>
5.39794000867204

$$$$

  SciTegic01161211243D

 42 46  0  0  0  0            999 V2000
   -2.7790   -0.9762    0.0000 N   0  0
   -2.7803   -1.8037    0.0000 C   0  0
   -2.0673   -2.2167    0.0000 N   0  0
   -2.0693   -0.5634    0.0000 C   0  0
   -1.3512   -0.9722    0.0000 C   0  0
   -1.3460   -1.8037    0.0000 C   0  0
   -0.5535   -2.0559    0.0000 N   0  0
   -0.0689   -1.3800    0.0000 C   0  0
   -0.5619   -0.7104    0.0000 N   0  0
   -0.1757   -2.7892    0.0000 C   0  0
    0.6484   -2.8290    0.0000 C   0  0
    1.0259   -3.5626    0.0000 C   0  0
    0.5783   -4.2539    0.0000 C   0  0
    0.9551   -4.9870    0.0000 C   0  0
    1.7800   -5.0272    0.0000 C   0  0
    2.2266   -4.3285    0.0000 C   0  0
    1.8472   -3.5983    0.0000 C   0  0
   -0.2457   -4.2128    0.0000 C   0  0
    3.0507   -4.3655    0.0000 N   0  0
    3.4947   -3.6702    0.0000 C   0  0
    4.3189   -3.7070    0.0000 C   0  0
    3.1147   -2.9379    0.0000 O   0  0
    4.6962   -4.4389    0.0000 C   0  0
    5.5196   -4.4761    0.0000 C   0  0
    5.9645   -3.7804    0.0000 C   0  0
    5.5801   -3.0456    0.0000 C   0  0
    4.7579   -3.0119    0.0000 C   0  0
    5.8994   -5.2086    0.0000 C   0  0
    6.2296   -5.9570    0.0000 F   0  0
    6.6433   -4.8520    0.0000 F   0  0
    5.1587   -5.5718    0.0000 F   0  0
   -2.0732    0.2616    0.0000 N   0  0
   -2.7895    0.6708    0.0000 C   0  0
   -2.7891    1.4941    0.0000 C   0  0
   -3.5046    1.9032    0.0000 C   0  0
   -4.2182    1.4873    0.0000 C   0  0
   -4.2117    0.6580    0.0000 C   0  0
   -3.4955    0.2527    0.0000 C   0  0
   -4.9350    1.8955    0.0000 P   0  0
   -5.6511    2.3099    0.0000 O   0  0
   -5.3459    1.1799    0.0000 C   0  0
   -4.5222    2.6097    0.0000 C   0  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  7 10  1  0
 20 22  2  0
  5  6  1  0
 21 23  2  0
 10 11  2  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 21  1  0
 12 13  2  0
 24 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  1  2  2  0
 28 31  1  0
 14 15  2  0
  4 32  1  0
  5  4  2  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
  6  7  1  0
 34 35  1  0
 16 17  2  0
 35 36  2  0
 17 12  1  0
 36 37  1  0
  7  8  1  0
 37 38  2  0
 38 33  1  0
 13 18  1  0
 36 39  1  0
  8  9  2  0
 39 40  2  0
 16 19  1  0
 39 41  1  0
  9  5  1  0
 39 42  1  0
M  END

><pIC50 value against TTDS00247>
5.42021640338319

><pIC50 value against TTDS00350>
5.24412514432751

$$$$

          11280715392D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    9.8542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
   10.9042   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1042   -3.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9625    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7917   -5.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -4.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8750   -3.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0000    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7 13  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12 15  1  0     0  0
 13  8  1  0     0  0
 14  6  1  0     0  0
 15  9  2  0     0  0
 16  8  1  0     0  0
 17 16  1  0     0  0
 18  6  2  0     0  0
 19 11  2  0     0  0
 20 14  1  0     0  0
 21 10  1  0     0  0
 22 19  1  0     0  0
 23 11  1  0     0  0
 24 22  1  0     0  0
 25 23  2  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 24  1  0     0  0
  4  5  2  0     0  0
 12 10  2  0     0  0
  7 17  1  0     0  0
 29 22  2  0     0  0
M  END

><pIC50 value against TTDS00247>
6.56863623584101

><pIC50 value against TTDS00350>
5.61978875828839

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   15.8611  -22.3291    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8599  -23.1565    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5747  -23.5694    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2912  -23.1560    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2883  -22.3255    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5729  -21.9164    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0012  -21.9103    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7172  -22.3201    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9981  -21.0853    0.0000 O   0  0  0  0  0  0           0  0  0
   19.3959  -21.8506    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1722  -22.1267    0.0000 S   0  0  0  0  0  0           0  0  0
   20.6723  -21.4706    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2029  -20.7922    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4126  -21.0291    0.0000 N   0  0  0  0  0  0           0  0  0
   21.4971  -21.4896    0.0000 S   0  0  0  0  0  0           0  0  0
   21.9260  -20.7848    0.0000 C   0  0  0  0  0  0           0  0  0
   22.7507  -20.8038    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1423  -21.5269    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9663  -21.5462    0.0000 C   0  0  0  0  0  0           0  0  0
   24.3960  -20.8409    0.0000 C   0  0  0  0  0  0           0  0  0
   23.9956  -20.1147    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1729  -20.0989    0.0000 C   0  0  0  0  0  0           0  0  0
   24.4220  -19.4084    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5705  -21.0914    0.0000 Cl  0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 21 23  1  0     0  0
  5  6  2  0     0  0
  6 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.1438755557577

><pIC50 value against TTDS00350>
6.5654310959658

$$$$

          11290713132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.6027   -8.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6016   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3164   -9.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3146   -7.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0300   -8.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0307   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7497   -9.6362    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4683   -9.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4635   -8.3852    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7440   -7.9759    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1844   -9.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8882   -7.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914   -7.1534    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1777   -6.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4623   -7.1538    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4652   -7.9831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1795   -8.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6067   -6.7423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1807   -9.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3165  -10.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8972   -9.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6110   -9.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3234   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -8.3866    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5995   -7.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8901   -8.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0329   -7.9704    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7495   -8.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4619   -7.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1785   -8.3717    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2695   -9.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0773   -9.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4861   -8.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9308   -8.0283    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 13 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 11 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  1  0     0  0
 24 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.19382002601611

><pIC50 value against TTDS00350>
7.95860731484177

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
   -5.2803    0.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2816   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694   -0.7584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713    0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8539    0.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0633   -0.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5754    0.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0641    0.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8125    1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7509    2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3030    3.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3620   -1.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -2.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -2.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5752    1.7172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDS00350>
7.69897000433602

$$$$

          11280715012D 1   1.00000     0.00000     0

 57 57  0     1  0            999 V2000
    2.8042  -10.9292    0.0000 P   0  0  3  0  0  0           0  0  0
    2.8042   -9.8917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2125   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5125   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -6.2542    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3125   -6.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.0042   -6.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -6.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7958   -6.7667    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.6958   -6.2542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7250   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -6.7667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9042   -6.2542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.9042   -9.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0125   -6.7792    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5958   -6.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667  -10.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3000   -8.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -9.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2125   -7.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5125   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1042   -5.2125    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042   -7.8125    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7958   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -9.1417    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6792  -10.0167    0.0000 F   0  0  0  0  0  0           0  0  0
   10.7250   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500  -10.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8042  -11.9667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.4958   -6.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5875   -9.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -9.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7125   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0125   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042   -9.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -5.2125    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3000   -8.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4417   -6.7792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0167   -9.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -9.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -3.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0042   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -9.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5958   -7.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8042   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  5  1  0     0  0
  5 15  1  0     0  0
  6 12  1  0     0  0
  7 16  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  6  1  0     0  0
 11  7  1  0     0  0
 12 28  1  6     0  0
 13 12  1  0     0  0
 14 18  1  0     0  0
 15 11  1  0     0  0
 16 10  1  0     0  0
 17  2  1  0     0  0
 18  8  1  0     0  0
 19 13  1  0     0  0
 20  1  2  0     0  0
 21 44  1  0     0  0
 22 46  1  0     0  0
 23 45  1  0     0  0
 24  3  2  0     0  0
 25  5  2  0     0  0
 26  6  2  0     0  0
 27  7  2  0     0  0
 28 47  1  0     0  0
 29  2  1  0     0  0
 30  2  1  0     0  0
 31 14  2  0     0  0
 32  1  1  0     0  0
 33  1  1  0     0  0
 34 19  2  0     0  0
 35 21  2  0     0  0
 36 23  2  0     0  0
 37 22  2  0     0  0
 16 38  1  1     0  0
 15 39  1  6     0  0
 18 40  1  6     0  0
 41 17  1  0     0  0
 42 17  2  0     0  0
  9 43  1  1     0  0
 44 40  1  0     0  0
 45 39  1  0     0  0
 46 38  1  0     0  0
 47 53  2  0     0  0
 48 14  1  0     0  0
 49 21  1  0     0  0
 50 23  1  0     0  0
 51 22  1  0     0  0
 52 41  2  0     0  0
 53 42  1  0     0  0
 54 19  1  0     0  0
 55 43  1  0     0  0
 43 56  1  6     0  0
 57 55  1  0     0  0
 47 52  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.95860731484178

><pIC50 value against TTDS00350>
5.92081875395237

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
   15.4527  -18.0125    0.0000 N   0  0
   15.4516  -18.8398    0.0000 C   0  0
   16.1664  -19.2527    0.0000 N   0  0
   16.1646  -17.5997    0.0000 C   0  0
   16.8800  -18.0088    0.0000 C   0  0
   16.8802  -18.8399    0.0000 C   0  0
   17.6715  -19.0948    0.0000 N   0  0
   18.1590  -18.4240    0.0000 N   0  0
   17.6703  -17.7518    0.0000 C   0  0
   18.0804  -17.0387    0.0000 C   0  0
   18.9065  -17.0384    0.0000 C   0  0
   19.3175  -16.3240    0.0000 C   0  0
   18.9036  -15.6093    0.0000 C   0  0
   18.0743  -15.6136    0.0000 C   0  0
   17.6670  -16.3286    0.0000 C   0  0
   16.1621  -16.7747    0.0000 N   0  0
   18.0829  -19.8099    0.0000 C   0  0
   17.6693  -20.5237    0.0000 C   0  0
   18.9079  -19.8111    0.0000 C   0  0
   19.3138  -14.8935    0.0000 C   0  0
   18.8989  -14.1804    0.0000 O   0  0
   20.1425  -16.3228    0.0000 F   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 12 22  1  0
M  END

><pIC50 value against TTDS00247>
6.30980391997149

><pIC50 value against TTDS00350>
6.16241156176449

$$$$

  SciTegic01311317052D

 29 32  0  0  0  0            999 V2000
   -1.9724  -31.5284    0.0000 N   0  0
   -1.9737  -32.3559    0.0000 C   0  0
   -1.2607  -32.7689    0.0000 N   0  0
   -1.2627  -31.1156    0.0000 C   0  0
   -2.6887  -32.7674    0.0000 S   0  0
   -1.2665  -30.2906    0.0000 N   0  0
    0.2463  -32.6112    0.0000 N   0  0
    0.7341  -31.9388    0.0000 N   0  0
    0.2453  -31.2672    0.0000 C   0  0
   -0.5445  -31.5243    0.0000 C   0  0
   -0.5439  -32.3550    0.0000 C   0  0
    0.6509  -33.3205    0.0000 C   0  0
    1.4759  -33.3248    0.0000 C   0  0
    1.8921  -32.6126    0.0000 C   0  0
    1.8845  -34.0414    0.0000 Cl  0  0
    2.7159  -32.6188    0.0000 C   0  0
    3.1320  -31.9075    0.0000 C   0  0
    2.7232  -31.1898    0.0000 C   0  0
    1.8940  -31.1881    0.0000 C   0  0
    1.4816  -31.9002    0.0000 C   0  0
   -3.4026  -32.3539    0.0000 C   0  0
   -1.9829  -29.8814    0.0000 C   0  0
   -1.9868  -29.0564    0.0000 C   0  0
   -1.2732  -28.6457    0.0000 C   0  0
   -1.2768  -27.8216    0.0000 C   0  0
   -1.9936  -27.4115    0.0000 C   0  0
   -2.7085  -27.8318    0.0000 C   0  0
   -2.7015  -28.6547    0.0000 C   0  0
   -0.5640  -27.4060    0.0000 F   0  0
 13 14  1  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
  2  5  1  0
 24 25  1  0
  7 12  1  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  4  6  1  0
 25 29  1  0
M  END

><pIC50 value against TTDS00247>
5.2839966563652

><pIC50 value against TTDS00350>
6.49485002168009

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.6745   -7.7421    0.0000 N   0  0
   13.6733   -8.5696    0.0000 C   0  0
   14.3882   -8.9825    0.0000 N   0  0
   14.3864   -7.3294    0.0000 C   0  0
   15.1018   -7.7385    0.0000 C   0  0
   15.1021   -8.5696    0.0000 C   0  0
   15.8946   -8.8240    0.0000 N   0  0
   16.3810   -8.1537    0.0000 N   0  0
   15.8922   -7.4815    0.0000 C   0  0
   16.3023   -6.7683    0.0000 C   0  0
   17.1286   -6.7681    0.0000 C   0  0
   16.2963   -5.3432    0.0000 C   0  0
   15.8890   -6.0582    0.0000 C   0  0
   14.3840   -6.5044    0.0000 N   0  0
   17.1258   -5.3399    0.0000 C   0  0
   17.5362   -6.0546    0.0000 C   0  0
   18.3428   -5.8852    0.0000 N   0  0
   18.4310   -5.0657    0.0000 N   0  0
   17.6788   -4.7287    0.0000 C   0  0
   16.1542   -9.6103    0.0000 C   0  0
   15.6707  -10.2787    0.0000 C   0  0
   16.1570  -10.9452    0.0000 C   0  0
   16.9412  -10.6885    0.0000 C   0  0
   16.9394   -9.8636    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00247>
7.3767507096021

><pIC50 value against TTDS00350>
6.85387196432176

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   24.1197    9.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5677    9.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7607    9.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227    8.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.3377    7.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073    8.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    8.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0362    8.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0362    7.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    6.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3217    6.0611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6073    7.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8227    7.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5677    6.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1197    5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7607    6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5058    5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0578    4.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8648    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4168    4.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
 13  5  2  0  0  0  0
  6  7  1  0  0  0  0
 12  6  2  0  0  0  0
  8  7  2  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
 10 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
7.82390874094432

><pIC50 value against TTDS00350>
7.15490195998574

$$$$

          05080814042D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   11.8861   -4.0541    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8849   -4.8815    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5997   -5.2944    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5979   -3.6414    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3133   -4.0505    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3141   -4.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0294   -5.2883    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7444   -4.8735    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7396   -4.0436    0.0000 N   0  0  0  0  0  0           0  0  0
   14.0237   -3.6363    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4605   -5.2833    0.0000 N   0  0  0  0  0  0           0  0  0
   16.1733   -4.8680    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8866   -5.2822    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5989   -4.8676    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5962   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8751   -3.6322    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1657   -4.0491    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3085   -3.6255    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0251   -4.0343    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7374   -3.6180    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6016   -6.1194    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1736   -3.6420    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1747   -2.8159    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4610   -2.4036    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7457   -2.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7485   -3.6456    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4628   -4.0541    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8895   -2.4039    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.0356   -4.0608    0.0000 O   0  0  0  0  0  0           0  0  0
   20.4540   -4.0268    0.0000 N   0  0  3  0  0  0           0  0  0
   20.5460   -4.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   21.3539   -5.0095    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7627   -4.2928    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2074   -3.6827    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 15 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  9 10  2  0     0  0
  3 21  1  0     0  0
 10  5  1  0     0  0
 22 23  2  0     0  0
  8 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  5  6  1  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
  1 22  1  0     0  0
 12 13  2  0     0  0
 23 28  1  0     0  0
  3  6  2  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 20 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.88605664769316

><pIC50 value against TTDS00350>
8.88605664769316

$$$$

  CDK    9/16/09,10:7

 31 34  0  0  0  0  0  0  0  0999 V2000
   -0.2307    1.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807    0.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4787    1.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972    0.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389    2.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0467    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7488    3.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9386    3.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    3.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4749    2.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6899   -1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422   -1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7484   -2.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3021   -1.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    3.5343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0008   -2.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8069   -3.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0592   -3.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    2.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653   -3.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1176   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9238   -4.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5055   -4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 23 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 26 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.22184874961636

><pIC50 value against TTDS00350>
6.44369749923271

$$$$

          11280715282D 1   1.00000     0.00000     0

 44 44  0     1  0            999 V2000
    5.5875   -7.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3875  -11.8375    0.0000 P   0  0  3  0  0  0           0  0  0
    4.8667   -8.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2167   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250   -6.8292    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5542   -8.0292    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4542   -8.2250    0.0000 C   0  0  1  0  0  0           0  0  0
    6.8542   -6.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8000   -7.7167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0375   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1417   -4.8667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8042  -11.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0042  -11.2875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9292   -6.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7917   -5.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3250   -7.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500   -9.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -7.5375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167  -12.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1125  -12.6125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -8.4667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2167  -10.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -9.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -9.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4375  -10.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -9.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -8.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -8.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2875   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3125   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2542   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4375   -6.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1042   -5.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -7.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2 13  1  0     0  0
  3  7  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6  1  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  6  1  0     0  0
 10  8  1  0     0  0
 11 10  1  0     0  0
 12  5  1  0     0  0
 13 23  1  0     0  0
 14  2  2  0     0  0
 15  1  2  0     0  0
 16  5  2  0     0  0
 17  4  2  0     0  0
  8 18  1  6     0  0
 19 11  2  0     0  0
 20  2  1  0     0  0
 21  2  1  0     0  0
  7 22  1  6     0  0
 23 28  2  0     0  0
 24 18  1  0     0  0
 25 24  1  0     0  0
 26 24  2  0     0  0
 27 25  2  0     0  0
 28 26  1  0     0  0
  9 29  1  1     0  0
 30 12  1  0     0  0
 31 12  1  0     0  0
 32 11  1  0     0  0
 33 22  1  0     0  0
 34 22  1  0     0  0
 35 30  1  0     0  0
 36 31  1  0     0  0
 37 39  1  0     0  0
 38 40  1  0     0  0
 39 42  1  0     0  0
 40 41  1  0     0  0
 41 36  1  0     0  0
 42 35  1  0     0  0
 43 37  1  0     0  0
 44 38  1  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6

><pIC50 value against TTDS00350>
5.30102999566398

$$$$

  SciTegic01311317052D

 29 32  0  0  0  0            999 V2000
   18.3958  -30.8639    0.0000 N   0  0
   18.3945  -31.6916    0.0000 C   0  0
   19.1075  -32.1044    0.0000 N   0  0
   19.1056  -30.4511    0.0000 C   0  0
   17.6795  -32.1030    0.0000 S   0  0
   19.1016  -29.6261    0.0000 N   0  0
   20.6145  -31.9468    0.0000 N   0  0
   21.1024  -31.2743    0.0000 N   0  0
   20.6135  -30.6027    0.0000 C   0  0
   19.8236  -30.8600    0.0000 C   0  0
   19.8242  -31.6907    0.0000 C   0  0
   21.0190  -32.6560    0.0000 C   0  0
   21.8440  -32.6603    0.0000 C   0  0
   22.2602  -31.9481    0.0000 C   0  0
   22.2528  -33.3770    0.0000 Cl  0  0
   23.0841  -31.9545    0.0000 C   0  0
   23.5003  -31.2430    0.0000 C   0  0
   23.0915  -30.5254    0.0000 C   0  0
   22.2622  -30.5237    0.0000 C   0  0
   21.8497  -31.2357    0.0000 C   0  0
   16.9656  -31.6895    0.0000 C   0  0
   18.3853  -29.2170    0.0000 C   0  0
   18.3814  -28.3920    0.0000 C   0  0
   19.0950  -27.9813    0.0000 C   0  0
   19.0915  -27.1571    0.0000 C   0  0
   18.3746  -26.7471    0.0000 C   0  0
   17.6597  -27.1673    0.0000 C   0  0
   17.6667  -27.9902    0.0000 C   0  0
   23.5067  -29.8126    0.0000 Cl  0  0
 13 14  1  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  1  0
 11  7  1  0
 23 24  2  0
  2  5  1  0
 24 25  1  0
  7 12  1  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  4  6  1  0
 18 29  1  0
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDS00350>
6.95860731484177

$$$$

          08180812482D 1   1.00000     0.00000     0

 24 26  0     0  0            999 V2000
   -4.4764  -27.4333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4776  -28.2607    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7628  -28.6735    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0463  -28.2602    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0492  -27.4297    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7646  -27.0205    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3363  -27.0145    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6203  -27.4243    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.3394  -26.1895    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9416  -26.9548    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1653  -27.2309    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3348  -26.5748    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1346  -25.8963    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9249  -26.1332    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1596  -26.5938    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5885  -25.8890    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4132  -25.9080    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8048  -26.6310    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6288  -26.6504    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0585  -25.9451    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6581  -25.2188    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8354  -25.2030    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0845  -24.5125    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -5.1924  -28.6726    0.0000 F   0  0  0  0  0  0           0  0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 21 23  1  0     0  0
  5  6  2  0     0  0
  2 24  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.60730304674033

><pIC50 value against TTDS00350>
6.43297363384094

$$$$

  CDK    9/16/09,9:59

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.0431  -14.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637  -15.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898  -16.0091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108  -17.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1299  -18.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546  -18.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124  -16.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5376  -17.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5626  -18.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562  -18.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213  -17.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155  -16.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7713  -18.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3614  -19.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765  -20.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364  -19.7144    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3636  -21.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7780  -21.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6039  -21.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0136  -21.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5968  -20.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254  -18.5202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013  -18.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470  -14.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264  -13.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304  -13.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0 
  5  6  1  0  0  0  0 
  6  9  2  0  0  0  0 
  8  7  2  0  0  0  0 
  7  4  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12  8  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 15  1  0  0  0  0 
  5 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  7  3  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  1  2  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.24718356881173

><pIC50 value against TTDS00350>
6.25963731050576

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    2.1444  -11.9708    0.0000 N   0  0
    2.1432  -12.7982    0.0000 C   0  0
    2.8581  -13.2110    0.0000 N   0  0
    2.8562  -11.5580    0.0000 C   0  0
    3.5716  -11.9672    0.0000 C   0  0
    3.5719  -12.7982    0.0000 C   0  0
    4.3631  -13.0531    0.0000 N   0  0
    4.8507  -12.3823    0.0000 N   0  0
    4.3619  -11.7102    0.0000 C   0  0
    4.7721  -10.9970    0.0000 C   0  0
    5.5982  -10.9967    0.0000 C   0  0
    6.0092  -10.2823    0.0000 C   0  0
    5.5953   -9.5677    0.0000 C   0  0
    4.7660   -9.5719    0.0000 C   0  0
    4.3587  -10.2869    0.0000 C   0  0
    2.8538  -10.7330    0.0000 N   0  0
    4.7745  -13.7682    0.0000 C   0  0
    4.3610  -14.4820    0.0000 C   0  0
    5.5995  -13.7695    0.0000 C   0  0
    6.8342  -10.2811    0.0000 F   0  0
    6.0030   -8.8520    0.0000 C   0  0
    6.4131   -8.1362    0.0000 N   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 12 20  1  0
  4  1  1  0
  5  6  1  0
 21 22  3  0
 13 21  1  0
M  END

><pIC50 value against TTDS00247>
5.35654732351381

><pIC50 value against TTDS00350>
5.30102999566398

$$$$

          11280715522D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -0.2605    2.3426    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0521    2.5880    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5302    1.9109    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0339    1.2470    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2493    1.5138    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.3551    1.8997    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4212    1.0411    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3447    0.2186    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0178   -0.2571    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7678    0.0887    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8406    0.9148    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1666    1.3867    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3177    3.3691    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2781    0.4589    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7579    1.1797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5774    1.0859    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7380    0.2766    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0179   -0.1262    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4125    0.4342    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9212   -0.9420    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5837   -1.4356    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4867   -2.2541    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7279   -2.5801    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0653   -2.0814    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1656   -1.2647    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3060   -2.4040    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -2.6294   -3.3992    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4424   -0.3862    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5885    1.2632    0.0000 C   0  0  0  0  0  0           0  0  0
  4 14  2  0     0  0
  2  3  1  0     0  0
  6 15  1  0     0  0
 15 16  2  0     0  0
  7  8  2  0     0  0
  3  4  1  0     0  0
  8  9  1  0     0  0
  4  5  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 15  1  0     0  0
  9 10  2  0     0  0
  5  1  1  0     0  0
 20 21  2  0     0  0
 10 11  1  0     0  0
 21 22  1  0     0  0
  1  2  1  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
 12  7  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 18 20  1  0     0  0
  5  7  1  0     0  0
 24 26  1  0     0  0
  3  6  2  0     0  0
 23 27  1  0     0  0
  2 13  2  0     0  0
 10 28  1  0     0  0
 11 29  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6

><pIC50 value against TTDS00350>
5.30102999566398

$$$$

  SciTegic01161211243D

 37 41  0  0  0  0            999 V2000
    7.2906  -16.0191    0.0000 N   0  0
    7.2894  -16.8467    0.0000 C   0  0
    8.0024  -17.2596    0.0000 N   0  0
    8.0004  -15.6063    0.0000 C   0  0
    8.7186  -16.0151    0.0000 C   0  0
    8.7238  -16.8421    0.0000 C   0  0
    9.5120  -17.0926    0.0000 N   0  0
    9.9938  -16.4208    0.0000 C   0  0
    9.5036  -15.7547    0.0000 N   0  0
    9.8870  -17.8275    0.0000 C   0  0
   10.7110  -17.8700    0.0000 C   0  0
   11.0861  -18.6049    0.0000 C   0  0
   10.6353  -19.2957    0.0000 C   0  0
   11.0097  -20.0300    0.0000 C   0  0
   11.8345  -20.0731    0.0000 C   0  0
   12.2834  -19.3759    0.0000 C   0  0
   11.9065  -18.6443    0.0000 C   0  0
    9.8115  -19.2518    0.0000 C   0  0
   13.1075  -19.4155    0.0000 C   0  0
   13.4852  -20.1490    0.0000 O   0  0
   13.5539  -18.7217    0.0000 N   0  0
   14.3780  -18.7614    0.0000 C   0  0
   14.7537  -19.4946    0.0000 C   0  0
   15.5769  -19.5346    0.0000 C   0  0
   16.0242  -18.8403    0.0000 C   0  0
   15.6423  -18.1041    0.0000 C   0  0
   14.8201  -18.0677    0.0000 C   0  0
   16.0861  -17.4088    0.0000 N   0  0
   15.9543  -20.2682    0.0000 C   0  0
   16.2820  -21.0181    0.0000 F   0  0
   15.2091  -20.6223    0.0000 F   0  0
   16.7021  -19.9198    0.0000 F   0  0
   16.9064  -17.3589    0.0000 C   0  0
   17.1137  -16.5602    0.0000 C   0  0
   16.4182  -16.1163    0.0000 N   0  0
   15.7813  -16.6405    0.0000 C   0  0
   17.8816  -16.2585    0.0000 C   0  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 19 21  1  0
  7 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 10 11  2  0
 23 24  1  0
 24 25  2  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 26 28  1  0
  3  6  2  0
 24 29  1  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 29 31  1  0
 14 15  2  0
 29 32  1  0
 28 33  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
 33 34  2  0
 34 35  1  0
 35 36  2  0
 36 28  1  0
 17 12  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00247>
7.07572071393812

><pIC50 value against TTDS00350>
7.31875876262441

$$$$

  CDK    9/16/09,9:50

 37 41  0  0  0  0  0  0  0  0999 V2000
   -2.6917  -20.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6917  -20.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796  -21.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796  -19.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676  -20.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677  -20.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821  -21.1939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035  -20.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820  -19.8573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272  -21.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798  -22.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8346  -22.9347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796  -18.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2797  -23.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340  -24.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5519  -18.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5570  -17.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2680  -17.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5268  -23.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853  -22.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055  -21.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179  -20.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8297  -21.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8327  -22.1707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1178  -22.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999  -22.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482  -22.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 27 12  1  0  0  0  0 
 31 36  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
  6  7  1  0  0  0  0 
 34 37  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.63827216398241

><pIC50 value against TTDS00350>
8.16749108729376

$$$$

  Mrv0541 04051115152D          

 24 28  0  0  0  0            999 V2000
    2.0359    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1221    2.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    3.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    2.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    1.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 12  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 24 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 18 22  2  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  2  0  0  0  0
M  END

><pIC50 value against TTDS00247>
7.85387196432176

><pIC50 value against TTDS00350>
8.69897000433602

$$$$

  SciTegic01161211242D

 31 34  0  0  0  0            999 V2000
    8.9277  -13.2750    0.0000 C   0  0
    8.9266  -14.1023    0.0000 C   0  0
    9.6414  -14.5152    0.0000 C   0  0
   10.3578  -14.1019    0.0000 C   0  0
   10.3550  -13.2713    0.0000 C   0  0
    9.6396  -12.8622    0.0000 C   0  0
   11.0730  -14.5132    0.0000 N   0  0
   11.7868  -14.0996    0.0000 C   0  0
   12.4985  -14.5114    0.0000 N   0  0
   12.4909  -12.8614    0.0000 C   0  0
   11.7805  -13.2767    0.0000 N   0  0
   13.2110  -13.2726    0.0000 C   0  0
   13.2099  -14.0982    0.0000 C   0  0
   13.9232  -14.5101    0.0000 N   0  0
   14.6380  -14.0976    0.0000 C   0  0
   14.6351  -13.2689    0.0000 C   0  0
   13.9213  -12.8607    0.0000 C   0  0
   13.9230  -15.3351    0.0000 C   0  0
   15.3532  -14.5089    0.0000 O   0  0
   15.3430  -12.8550    0.0000 C   0  0
   16.0594  -13.2664    0.0000 C   0  0
   16.7718  -12.8519    0.0000 C   0  0
   16.7690  -12.0260    0.0000 C   0  0
   16.0480  -11.6164    0.0000 C   0  0
   15.3385  -12.0333    0.0000 C   0  0
   14.6214  -11.6256    0.0000 Cl  0  0
   16.0617  -14.0914    0.0000 Cl  0  0
    8.2132  -12.8626    0.0000 N   0  0
    7.4988  -13.2753    0.0000 C   0  0
    6.7842  -12.8630    0.0000 C   0  0
    7.4990  -14.1003    0.0000 O   0  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 29 31  2  0
M  END

><pIC50 value against TTDS00247>
7.36653154442041

><pIC50 value against TTDS00350>
8.31875876262441

$$$$

  CDK    9/16/09,10:7

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0396  -26.5198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0383  -27.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499  -27.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479  -26.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4645  -26.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651  -27.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546  -27.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420  -26.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2537  -26.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5051  -25.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3117  -25.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656  -24.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141  -23.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2053  -24.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550  -24.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439  -25.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5097  -28.3868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270  -29.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5123  -29.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974  -29.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2972  -28.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669  -23.1298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0719  -22.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.1

><pIC50 value against TTDS00350>
6.58502665202918

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    8.0125   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042   -0.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7292   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -3.0500    0.0000 N   0  0  0  0  0  0           0  0  0
    9.4292   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5875   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -0.9667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1375    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -0.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8750   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -1.8125    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7292   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875    1.0708    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.8500    1.0958    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.1625   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1625   -1.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8542   -0.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0167   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -2.6292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4500   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5667   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 20  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 12  2  0     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 13  3  0     0  0
 15 11  1  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18 16  2  0     0  0
 19 21  1  0     0  0
 20  6  1  0     0  0
 21 29  1  0     0  0
 22 28  1  0     0  0
 23 12  1  0     0  0
 24 15  1  0     0  0
 25 18  1  0     0  0
 26 16  1  0     0  0
 27 17  1  0     0  0
 28 30  1  0     0  0
 29 30  1  0     0  0
 30 33  1  0     0  0
 31 25  1  0     0  0
 32 19  1  0     0  0
 33 31  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
  5  8  1  0     0  0
 17 15  2  0     0  0
 10 18  1  0     0  0
 22 19  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.61978875828839

><pIC50 value against TTDS00350>
8.53760200210104

$$$$

  SciTegic01161211242D

 36 39  0  0  0  0            999 V2000
   -0.1889   -0.0916    0.0000 C   0  0
   -0.1901   -0.9190    0.0000 C   0  0
    0.5247   -1.3319    0.0000 C   0  0
    0.5229    0.3211    0.0000 C   0  0
    1.2383   -0.0880    0.0000 C   0  0
    1.2391   -0.9148    0.0000 C   0  0
    1.9544   -1.3258    0.0000 N   0  0
    2.6694   -0.9110    0.0000 C   0  0
    2.6646   -0.0811    0.0000 N   0  0
    1.9487    0.3262    0.0000 C   0  0
    1.9444    1.1511    0.0000 N   0  0
    2.6566    1.5674    0.0000 C   0  0
   -0.9035    0.3207    0.0000 N   0  0
   -1.6179   -0.0914    0.0000 C   0  0
   -2.4002    0.1705    0.0000 C   0  0  2  0  0  0
   -1.6177   -0.9170    0.0000 O   0  0
   -2.6498    0.9606    0.0000 C   0  0
   -3.4747    0.9679    0.0000 C   0  0
   -3.7366    0.1855    0.0000 C   0  0
   -3.0734   -0.3052    0.0000 N   0  0
   -3.0825   -1.1301    0.0000 C   0  0
   -3.8014   -1.5348    0.0000 C   0  0
   -2.3726   -1.5504    0.0000 O   0  0
   -4.5113   -1.1145    0.0000 C   0  0
   -0.9049   -1.3309    0.0000 O   0  0
   -0.9055   -2.1559    0.0000 C   0  0
    3.3687    1.1553    0.0000 C   0  0
    4.0805    1.5709    0.0000 C   0  0
    4.0765    2.3968    0.0000 C   0  0
    3.3549    2.8053    0.0000 C   0  0
    2.6460    2.3873    0.0000 C   0  0
   -1.6203   -2.5679    0.0000 C   0  0
   -1.6210   -3.3929    0.0000 O   0  0
   -2.3358   -3.8048    0.0000 C   0  0
    4.7969    1.1619    0.0000 Cl  0  0
    3.3702    0.3303    0.0000 F   0  0
  5  4  2  0
  8  9  1  0
  4  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 15  1  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  1  0
 21 23  2  0
 10 11  1  0
 22 24  2  0
  2  3  1  0
  2 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 12 27  2  0
  1 13  1  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  6  7  1  0
 30 31  2  0
 31 12  1  0
 15 14  1  1
 26 32  1  0
  1  2  2  0
 32 33  1  0
 14 16  2  0
 33 34  1  0
 15 17  1  0
 28 35  1  0
  7  8  2  0
 27 36  1  0
M  END

><pIC50 value against TTDS00247>
6.09691001300806

><pIC50 value against TTDS00350>
6.30102999566398

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.1139  -18.8000    0.0000 N   0  0
   -5.1151  -19.6273    0.0000 C   0  0
   -4.4003  -20.0402    0.0000 N   0  0
   -4.4021  -18.3872    0.0000 C   0  0
   -3.6867  -18.7963    0.0000 C   0  0
   -3.6864  -19.6274    0.0000 C   0  0
   -2.8960  -19.8840    0.0000 N   0  0
   -2.4076  -19.2115    0.0000 N   0  0
   -2.8964  -18.5393    0.0000 C   0  0
   -2.4863  -17.8262    0.0000 C   0  0
   -1.6601  -17.8259    0.0000 C   0  0
   -1.2491  -17.1115    0.0000 C   0  0
   -1.6631  -16.3968    0.0000 C   0  0
   -2.4923  -16.4011    0.0000 C   0  0
   -2.8996  -17.1161    0.0000 C   0  0
   -4.4045  -17.5622    0.0000 N   0  0
   -1.2529  -15.6810    0.0000 O   0  0
   -2.6408  -20.6685    0.0000 C   0  0
   -3.1927  -21.2818    0.0000 C   0  0
   -1.8338  -20.8398    0.0000 C   0  0
   -1.2470  -18.5400    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
  7 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 18 20  1  0
  4  1  1  0
 11 21  1  0
M  END

><pIC50 value against TTDS00247>
7.82390874094432

><pIC50 value against TTDS00350>
7.15490195998574

$$$$

  SciTegic08041117222D

 35 39  0  0  0  0            999 V2000
    2.2099    0.3195    0.0000 C   0  0
    2.9207    0.7329    0.0000 C   0  0
    2.9149    1.5535    0.0000 C   0  0
    2.1994    1.9575    0.0000 C   0  0
    1.4884    1.5391    0.0000 C   0  0
    1.4976    0.7200    0.0000 C   0  0
    0.0815   -0.9332    0.0000 N   0  0
    0.0803   -1.7609    0.0000 C   0  0
    0.7920   -2.1719    0.0000 N   0  0
    0.7902   -0.5181    0.0000 C   0  0
    1.5064   -0.9295    0.0000 C   0  0
    1.5067   -1.7609    0.0000 C   0  0
    2.2977   -2.0155    0.0000 N   0  0
    2.7879   -1.3428    0.0000 N   0  0
    2.2973   -0.6737    0.0000 C   0  0
    0.7877    0.3072    0.0000 N   0  0
    2.7266   -2.7224    0.0000 C   0  0
    3.5518   -2.7060    0.0000 C   0  0
    3.9481   -1.9825    0.0000 C   0  0
    4.7772   -1.9695    0.0000 C   0  0
    4.7521   -0.5406    0.0000 C   0  0
    3.9259   -0.5552    0.0000 C   0  0
    5.1776   -1.2501    0.0000 C   0  0
    3.5251   -1.2791    0.0000 C   0  0
   -0.6353   -2.1710    0.0000 S   0  0
    3.9767   -3.4130    0.0000 Cl  0  0
   -1.3503   -1.7598    0.0000 C   0  0
   -2.0660   -2.1699    0.0000 C   0  0
   -2.7811   -1.7586    0.0000 N   0  0
   -2.7808   -0.9324    0.0000 C   0  0
   -4.2098   -0.9278    0.0000 O   0  0
   -4.2124   -1.7543    0.0000 C   0  0
   -3.4917   -0.5171    0.0000 C   0  0
   -3.4970   -2.1699    0.0000 C   0  0
    2.1920    2.7825    0.0000 Cl  0  0
 13 17  1  0
  8  9  1  0
 17 18  1  0
  9 12  2  0
 18 19  1  0
 19 20  2  0
  4  5  1  0
 21 22  1  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
  2  3  1  0
 19 24  1  0
 20 23  1  0
 23 21  2  0
 22 24  2  0
  5  6  2  0
  8 25  1  0
  6  1  1  0
 18 26  1  0
  1  2  2  0
 25 27  1  0
  3  4  2  0
 27 28  1  0
 12 13  1  0
 28 29  1  0
 29 30  1  0
 13 14  1  0
 31 32  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 10 16  1  0
 29 34  1  0
 30 33  1  0
 33 31  1  0
 32 34  1  0
 16  6  1  0
  4 35  1  0
M  END

><pIC50 value against TTDS00247>
6.72124639904717

><pIC50 value against TTDS00350>
6.92081875395237

$$$$

          11280715002D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.5292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -2.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4667   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9500   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9500   -0.0417    0.0000 S   0  0  0  0  0  0           0  0  0
    5.2000   -1.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7750   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0375   -3.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9542   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8917   -2.0125    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6250   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7292   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -5.0750    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7292   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1917   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2042   -5.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4667   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  3  1  0     0  0
  5 11  1  0     0  0
  6  2  2  0     0  0
  7  4  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10  6  1  0     0  0
 11 14  2  0     0  0
 12  4  2  0     0  0
 13  3  2  0     0  0
 14 16  1  0     0  0
 15  7  1  0     0  0
 16  8  1  0     0  0
 17 21  2  0     0  0
 18 12  1  0     0  0
 19 20  2  0     0  0
 20  9  1  0     0  0
 21 10  1  0     0  0
 22 26  1  0     0  0
 23 10  2  0     0  0
 24 27  2  0     0  0
 25 22  2  0     0  0
 26 16  2  0     0  0
 27 23  1  0     0  0
  6 19  1  0     0  0
 11 25  1  0     0  0
 24 17  1  0     0  0
 15 18  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDS00350>
6.52287874528034

$$$$

          11280715232D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    2.9000   -1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7125   -1.9917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -2.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0125   -3.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8625   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6125   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.1000    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5417    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0000   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7250   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -5.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  2  0     0  0
  8  1  1  0     0  0
  9  6  1  0     0  0
 10  3  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 12  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16 15  1  0     0  0
 17 18  2  0     0  0
 18 12  1  0     0  0
 19 17  1  0     0  0
 20 14  2  0     0  0
 21 14  1  0     0  0
 22 21  2  0     0  0
 23 20  1  0     0  0
 24 22  1  0     0  0
  5  6  2  0     0  0
 11  7  1  0     0  0
 15 19  2  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00247>
5.64781748188864

><pIC50 value against TTDS00350>
5.86646109162978

$$$$

  SciTegic12131016252D

 26 29  0  0  0  0            999 V2000
    0.8694   -6.0375    0.0000 N   0  0
    0.8682   -6.8648    0.0000 C   0  0
    1.5831   -7.2777    0.0000 N   0  0
    1.5812   -5.6247    0.0000 C   0  0
    2.2966   -6.0338    0.0000 C   0  0
    2.2969   -6.8649    0.0000 C   0  0
    3.0874   -7.1207    0.0000 N   0  0
    3.5757   -6.4490    0.0000 N   0  0
    3.0869   -5.7768    0.0000 C   0  0
    3.4971   -5.0637    0.0000 C   0  0
    4.3232   -5.0634    0.0000 C   0  0
    4.7342   -4.3490    0.0000 C   0  0
    4.3203   -3.6343    0.0000 C   0  0
    3.4910   -3.6386    0.0000 C   0  0
    3.0837   -4.3536    0.0000 C   0  0
    1.5788   -4.7997    0.0000 N   0  0
    5.5592   -4.3478    0.0000 O   0  0
    4.7304   -2.9185    0.0000 O   0  0
    5.5554   -2.9158    0.0000 C   0  0
    5.9728   -5.0616    0.0000 C   0  0
    5.9656   -2.2000    0.0000 C   0  0
    3.3443   -7.9049    0.0000 C   0  0
    2.8597   -8.5726    0.0000 C   0  0
    3.3450   -9.2398    0.0000 C   0  0
    4.1295   -8.9845    0.0000 C   0  0
    4.1290   -8.1595    0.0000 C   0  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 19 21  1  0
 22 23  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 22  1  0
  7 22  1  0
M  END

><pIC50 value against TTDS00247>
6.84771165561694

><pIC50 value against TTDS00350>
6.07058107428571

$$$$

  SciTegic01311317052D

 30 33  0  0  0  0            999 V2000
   -3.0862   -6.7467    0.0000 N   0  0
   -3.0875   -7.5744    0.0000 C   0  0
   -2.3745   -7.9872    0.0000 N   0  0
   -2.3765   -6.3339    0.0000 C   0  0
   -3.8025   -7.9858    0.0000 S   0  0
   -2.3803   -5.5089    0.0000 N   0  0
   -0.8675   -7.8296    0.0000 N   0  0
   -0.3796   -7.1571    0.0000 N   0  0
   -0.8685   -6.4855    0.0000 C   0  0
   -1.6583   -6.7428    0.0000 C   0  0
   -1.6577   -7.5735    0.0000 C   0  0
   -0.4629   -8.5389    0.0000 C   0  0
    0.3621   -8.5432    0.0000 C   0  0
    0.7784   -7.8309    0.0000 C   0  0
    0.7708   -9.2598    0.0000 Cl  0  0
    1.6022   -7.8373    0.0000 C   0  0
    2.0183   -7.1258    0.0000 C   0  0
    1.6095   -6.4081    0.0000 C   0  0
    0.7802   -6.4065    0.0000 C   0  0
    0.3678   -7.1185    0.0000 C   0  0
   -4.5164   -7.5723    0.0000 C   0  0
   -3.0968   -5.0998    0.0000 C   0  0
   -3.1006   -4.2748    0.0000 C   0  0
   -3.8169   -3.8656    0.0000 C   0  0
   -3.8172   -3.0411    0.0000 C   0  0
   -4.5327   -2.6320    0.0000 C   0  0
   -5.2463   -3.0479    0.0000 C   0  0
   -5.2397   -3.8772    0.0000 C   0  0
   -4.5236   -4.2825    0.0000 C   0  0
   -4.5362   -1.8070    0.0000 Cl  0  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  1  0
 11  7  1  0
 23 24  1  0
  2  5  1  0
 24 25  2  0
  7 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  4  6  1  0
 28 29  2  0
 29 24  1  0
 13 14  1  0
 26 30  1  0
M  END

><pIC50 value against TTDS00247>
5.22184874961636

><pIC50 value against TTDS00350>
6.69897000433602

$$$$

  CDK    9/16/09,10:7

 30 33  0  0  0  0  0  0  0  0999 V2000
   -4.7496  -16.8035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509  -17.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0387  -18.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0407  -16.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232  -16.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227  -17.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5323  -17.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0444  -17.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332  -16.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2816  -15.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4742  -15.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2200  -14.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7720  -14.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5817  -14.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8322  -15.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0445  -15.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770  -18.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302  -19.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5781  -20.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7724  -20.2405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191  -19.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716  -18.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138  -14.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202  -21.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146  -21.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624  -21.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611  -20.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0158  -22.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3432  -22.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377  -15.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 25 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 23 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.2

><pIC50 value against TTDS00350>
6.29242982390206

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
   10.4027  -19.6125    0.0000 C   0  0
   10.4016  -20.4398    0.0000 C   0  0
   11.1164  -20.8527    0.0000 C   0  0
   11.8328  -20.4394    0.0000 C   0  0
   11.8300  -19.6088    0.0000 C   0  0
   11.1146  -19.1997    0.0000 C   0  0
   12.5480  -20.8507    0.0000 N   0  0
   13.2618  -20.4371    0.0000 C   0  0
   13.9735  -20.8489    0.0000 N   0  0
   13.9659  -19.1989    0.0000 C   0  0
   13.2555  -19.6142    0.0000 N   0  0
   14.6860  -19.6101    0.0000 C   0  0
   14.6849  -20.4357    0.0000 C   0  0
   15.3982  -20.8476    0.0000 N   0  0
   16.1130  -20.4351    0.0000 C   0  0
   16.1101  -19.6064    0.0000 C   0  0
   15.3963  -19.1982    0.0000 C   0  0
   15.3980  -21.6726    0.0000 C   0  0
   16.8282  -20.8464    0.0000 O   0  0
   16.8180  -19.1925    0.0000 C   0  0
   17.5344  -19.6039    0.0000 C   0  0
   18.2468  -19.1894    0.0000 C   0  0
   18.2440  -18.3635    0.0000 C   0  0
   17.5230  -17.9539    0.0000 C   0  0
   16.8135  -18.3708    0.0000 C   0  0
   16.0964  -17.9631    0.0000 Cl  0  0
   17.5367  -20.4289    0.0000 Cl  0  0
    9.6882  -19.2001    0.0000 N   0  0
    8.9738  -19.6128    0.0000 C   0  0
    8.2592  -19.2005    0.0000 C   0  0
    8.9740  -20.4378    0.0000 O   0  0
    7.5449  -19.6131    0.0000 C   0  0
    6.8303  -19.2008    0.0000 N   0  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 29 31  2  0
 14 15  1  0
 30 32  1  0
  3  4  2  0
 32 33  1  0
M  END

><pIC50 value against TTDS00247>
7.74472749489669

><pIC50 value against TTDS00350>
8.32790214206428

$$$$

  Mrv0541 04051115152D          

 41 46  0  0  0  0            999 V2000
   -0.5254   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513    2.5111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -3.1783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3161   -6.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    1.8757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    1.7995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -2.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.4896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    4.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129   -1.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    5.6749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -0.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -4.5131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -3.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -4.2582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -5.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9708    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158   -0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -1.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    3.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755    3.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0443    2.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4054    5.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641    4.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -5.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0795    5.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7949   -3.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1755    6.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -5.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5254   -4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1891   -4.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036   -3.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 16  2  0  0  0  0
  1 39  1  0  0  0  0
 31  2  1  0  0  0  0
  8  3  1  0  0  0  0
 36  3  1  0  0  0  0
 24  4  2  0  0  0  0
  5 34  1  0  0  0  0
  5 38  1  0  0  0  0
 31  6  1  0  0  0  0
 24  7  1  0  0  0  0
 25  7  1  0  0  0  0
  8 11  2  0  0  0  0
 31  9  1  0  0  0  0
 27 10  1  0  0  0  0
 32 10  1  1  0  0  0
 33 10  1  0  0  0  0
 11 13  1  0  0  0  0
 33 12  2  0  0  0  0
 35 12  1  0  0  0  0
 13 15  2  0  0  0  0
 22 13  1  0  0  0  0
 36 14  2  0  0  0  0
 39 14  1  0  0  0  0
 15 17  1  0  0  0  0
 23 15  1  0  0  0  0
 41 16  1  0  0  0  0
 17 19  2  0  0  0  0
 40 18  1  0  0  0  0
 41 18  2  0  0  0  0
 19 21  1  0  0  0  0
 34 20  1  0  0  0  0
 40 20  1  0  0  0  0
 22 21  2  0  0  0  0
 24 21  1  0  0  0  0
 25 26  2  0  0  0  0
 25 30  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
 29 31  1  0  0  0  0
 32 35  2  0  0  0  0
 34 38  1  0  0  0  0
 35 37  1  0  0  0  0
 39 40  2  0  0  0  0
M  END

><pIC50 value against TTDS00247>
5.11918640771921

><pIC50 value against TTDS00350>
7.60205999132796

$$$$

          08180812482D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    6.6194  -26.7291    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6182  -27.5565    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3331  -27.9694    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0495  -27.5560    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0466  -26.7255    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3313  -26.3164    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7596  -26.3103    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4756  -26.7201    0.0000 N   0  0  0  0  0  0           0  0  0
    8.7564  -25.4853    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1543  -26.2506    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9305  -26.5267    0.0000 S   0  0  0  0  0  0           0  0  0
   11.4307  -25.8706    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9612  -25.1922    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1710  -25.4291    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2554  -25.8896    0.0000 S   0  0  0  0  0  0           0  0  0
   12.6843  -25.1848    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5091  -25.2038    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9006  -25.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7246  -25.9462    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1543  -25.2409    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7540  -24.5147    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9313  -24.4989    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9034  -27.9684    0.0000 Cl  0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  2 23  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.47625353318844

><pIC50 value against TTDS00350>
6.39794000867204

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
   -6.0819  -15.4458    0.0000 N   0  0
   -6.0807  -16.2732    0.0000 C   0  0
   -5.3628  -16.6860    0.0000 N   0  0
   -5.3646  -15.0330    0.0000 C   0  0
   -4.6492  -15.4422    0.0000 C   0  0
   -4.6489  -16.2732    0.0000 C   0  0
   -3.8565  -16.5276    0.0000 N   0  0
   -3.3701  -15.8573    0.0000 N   0  0
   -3.8589  -15.1852    0.0000 C   0  0
   -3.4488  -14.4720    0.0000 C   0  0
   -2.6226  -14.4717    0.0000 C   0  0
   -3.4548  -13.0469    0.0000 C   0  0
   -3.8621  -13.7619    0.0000 C   0  0
   -5.3670  -14.2080    0.0000 N   0  0
   -3.4351  -17.2368    0.0000 C   0  0
   -3.8386  -17.9564    0.0000 C   0  0
   -2.6101  -17.2265    0.0000 C   0  0
   -2.6254  -13.0436    0.0000 C   0  0
   -2.2150  -13.7583    0.0000 C   0  0
   -1.4085  -13.5889    0.0000 N   0  0
   -1.3203  -12.7695    0.0000 N   0  0
   -2.0724  -12.4326    0.0000 C   0  0
   -3.8708  -12.3345    0.0000 F   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  2  0
 12 23  1  0
M  END

><pIC50 value against TTDS00247>
6.98716277529483

><pIC50 value against TTDS00350>
7.06048074738138

$$$$

  CDK    9/16/09,9:59

 26 29  0  0  0  0  0  0  0  0999 V2000
   17.4751  -16.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4940  -17.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2179  -17.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1758  -15.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9002  -16.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9252  -17.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7179  -17.4425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1826  -16.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6772  -16.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1325  -18.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7231  -18.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1377  -19.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8990  -18.8729    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   19.7254  -20.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1393  -21.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9643  -21.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3736  -20.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9572  -19.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903  -17.6800    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0671  -17.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4239  -14.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1532  -15.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8582  -14.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8401  -13.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1108  -13.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3995  -13.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 22  1  0  0  0  0 
 21 22  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  6  2  0  0  0  0 
  5  4  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.49485002168009

><pIC50 value against TTDS00350>
6.05551732784983

$$$$

  CDK    9/16/09,9:50

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.7625  -19.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7625  -19.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745  -20.2792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745  -18.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865  -19.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1865  -19.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9721  -20.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4577  -19.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9722  -18.7907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2270  -20.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339  -21.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2888  -21.8681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4745  -17.8042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7339  -22.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9882  -23.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7959  -23.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1890  -17.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9023  -17.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6162  -17.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167  -16.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8972  -16.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862  -16.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306  -16.1573    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.0417  -15.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470  -16.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9136  -15.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0917  -22.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3518  -22.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9274  -22.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395  -21.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0486  -20.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3336  -19.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197  -20.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000  -20.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 16 28  1  0  0  0  0 
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  3  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.33724216831843

><pIC50 value against TTDS00350>
9.33724216831843

$$$$

  SciTegic12011113542D

 23 26  0  0  0  0            999 V2000
   -2.9701   -4.7880    0.0000 C   0  0
   -2.9712   -5.6149    0.0000 N   0  0
   -2.2569   -6.0274    0.0000 C   0  0
   -2.2587   -4.3757    0.0000 C   0  0
   -1.5439   -4.7844    0.0000 C   0  0
   -1.5437   -5.6103    0.0000 C   0  0
   -0.7582   -5.8653    0.0000 C   0  0
   -0.2728   -5.1969    0.0000 N   0  0
   -0.7586   -4.5291    0.0000 N   0  0
   -0.5031   -6.6492    0.0000 N   0  0
   -3.6840   -4.3761    0.0000 C   0  0
    0.5484   -5.1978    0.0000 C   0  0
    0.9602   -5.9133    0.0000 C   0  0
    1.7838   -5.9133    0.0000 C   0  0
    2.1965   -5.1987    0.0000 C   0  0
    1.7797   -4.4826    0.0000 C   0  0
    0.9574   -4.4861    0.0000 C   0  0
   -2.2547   -6.8519    0.0000 O   0  0
   -3.6808   -3.5507    0.0000 C   0  0
   -4.3941   -3.1388    0.0000 C   0  0
   -5.1089   -3.5511    0.0000 C   0  0
   -5.1060   -4.3799    0.0000 C   0  0
   -4.3923   -4.7880    0.0000 C   0  0
  1 11  1  0
  2  3  1  0
 12 13  2  0
  3  6  1  0
 13 14  1  0
  1  2  1  0
 14 15  2  0
  5  4  1  0
 15 16  1  0
  6  7  2  0
 16 17  2  0
 17 12  1  0
  8 12  1  0
  7  8  1  0
  3 18  2  0
  8  9  1  0
 11 19  2  0
  9  5  2  0
 19 20  1  0
  4  1  2  0
 20 21  2  0
  7 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 11  1  0
M  END

><pIC50 value against TTDS00247>
6.06048074738138

><pIC50 value against TTDS00350>
5.82390874094432

$$$$

  SciTegic12131016252D

 21 23  0  0  0  0            999 V2000
   -5.4931    0.8125    0.0000 N   0  0
   -5.4943   -0.0148    0.0000 C   0  0
   -4.7794   -0.4277    0.0000 N   0  0
   -4.7812    1.2253    0.0000 C   0  0
   -4.0659    0.8162    0.0000 C   0  0
   -4.0656   -0.0149    0.0000 C   0  0
   -3.2751   -0.2715    0.0000 N   0  0
   -2.7868    0.4010    0.0000 N   0  0
   -3.2756    1.0732    0.0000 C   0  0
   -2.8654    1.7863    0.0000 C   0  0
   -2.0393    1.7866    0.0000 C   0  0
   -1.6283    2.5010    0.0000 C   0  0
   -2.0422    3.2157    0.0000 C   0  0
   -2.8715    3.2114    0.0000 C   0  0
   -3.2788    2.4964    0.0000 C   0  0
   -4.7837    2.0503    0.0000 N   0  0
   -0.8033    2.5022    0.0000 O   0  0
   -3.2879    3.9236    0.0000 F   0  0
   -3.0200   -1.0560    0.0000 C   0  0
   -3.5719   -1.6693    0.0000 C   0  0
   -2.2130   -1.2273    0.0000 C   0  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
  7 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  1  0
M  END

><pIC50 value against TTDS00247>
7.48148606012211

><pIC50 value against TTDS00350>
7.2839966563652

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    0.6861  -25.4875    0.0000 N   0  0
    0.6849  -26.3148    0.0000 C   0  0
    1.3997  -26.7277    0.0000 N   0  0
    1.3979  -25.0747    0.0000 C   0  0
    2.1133  -25.4838    0.0000 C   0  0
    2.1136  -26.3149    0.0000 C   0  0
    2.9041  -26.5707    0.0000 N   0  0
    3.3924  -25.8990    0.0000 N   0  0
    2.9036  -25.2268    0.0000 C   0  0
    3.3137  -24.5137    0.0000 C   0  0
    4.1399  -24.5134    0.0000 C   0  0
    4.5509  -23.7990    0.0000 C   0  0
    4.1369  -23.0843    0.0000 C   0  0
    3.3077  -23.0886    0.0000 C   0  0
    2.9004  -23.8036    0.0000 C   0  0
    1.3955  -24.2497    0.0000 N   0  0
    4.5471  -22.3685    0.0000 Cl  0  0
    5.3759  -23.7978    0.0000 O   0  0
    3.3046  -27.2920    0.0000 C   0  0
    4.1295  -27.3057    0.0000 C   0  0
    4.5276  -28.0274    0.0000 C   0  0
    5.3488  -28.0431    0.0000 C   0  0
    5.7771  -27.3375    0.0000 C   0  0
    5.3778  -26.6145    0.0000 N   0  0
    4.5504  -26.5970    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  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
M  END

><pIC50 value against TTDS00247>
6.87942606879415

><pIC50 value against TTDS00350>
5.1007268126824

$$$$

  SciTegic12011113542D

 25 28  0  0  0  0            999 V2000
    1.1470   -0.4121    0.0000 C   0  0
    1.1459   -1.2392    0.0000 N   0  0
    1.8607   -1.6519    0.0000 C   0  0
    1.8589    0.0007    0.0000 C   0  0
    2.5741   -0.4085    0.0000 C   0  0
    2.5743   -1.2347    0.0000 C   0  0
    3.3601   -1.4897    0.0000 C   0  0
    3.8457   -0.8212    0.0000 N   0  0
    3.3597   -0.1529    0.0000 N   0  0
    3.6153   -2.2741    0.0000 N   0  0
    1.8629   -2.4768    0.0000 O   0  0
    0.4328    0.0002    0.0000 C   0  0
    3.6144    0.6316    0.0000 C   0  0
    0.4360    0.8260    0.0000 C   0  0
   -0.2776    1.2381    0.0000 C   0  0
   -0.9928    0.8255    0.0000 C   0  0
   -0.9899   -0.0036    0.0000 C   0  0
   -0.2758   -0.4121    0.0000 C   0  0
   -1.7077    1.2368    0.0000 N   0  0
   -1.7055    2.0616    0.0000 C   0  0
   -2.4164    2.4728    0.0000 C   0  0
   -3.1324    2.0628    0.0000 N   0  0
   -3.1331    1.2371    0.0000 C   0  0
   -2.4178    0.8214    0.0000 C   0  0
   -3.8457    2.4768    0.0000 C   0  0
  1 12  1  0
  2  3  1  0
  9 13  1  0
  3  6  1  0
 12 14  2  0
  1  2  1  0
 14 15  1  0
  5  4  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
 18 12  1  0
  8  9  1  0
 16 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  2  0
  7 10  1  0
  5  6  2  0
  3 11  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
M  END

><pIC50 value against TTDS00247>
5.11350927482752

><pIC50 value against TTDS00350>
5.10790539730952

$$$$

  CDK    9/16/09,9:59

 25 28  0  0  0  0  0  0  0  0999 V2000
   11.1106  -15.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4317  -16.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4507  -17.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1754  -17.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332  -16.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8584  -16.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8834  -17.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770  -17.7324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1422  -17.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363  -16.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921  -18.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822  -19.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0973  -19.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8572  -19.1644    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   12.6845  -20.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0989  -21.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9248  -21.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3345  -20.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9177  -19.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7462  -17.9702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0222  -17.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7620  -14.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4856  -14.1796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6609  -14.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4277  -14.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0 
  5  2  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  0  0  0  0 
 10  6  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 13  1  0  0  0  0 
  3 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1 22  1  0  0  0  0 
  2  3  2  0  0  0  0 
  3  4  1  0  0  0  0 
  4  7  2  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25  1  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.78781239559604

><pIC50 value against TTDS00350>
5.85387196432176

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   12.6986  -18.9166    0.0000 N   0  0
   12.6974  -19.7440    0.0000 C   0  0
   13.4122  -20.1569    0.0000 N   0  0
   13.4104  -18.5039    0.0000 C   0  0
   14.1258  -18.9130    0.0000 C   0  0
   14.1261  -19.7440    0.0000 C   0  0
   14.9166  -19.9999    0.0000 N   0  0
   15.4049  -19.3281    0.0000 N   0  0
   14.9161  -18.6560    0.0000 C   0  0
   15.3262  -17.9428    0.0000 C   0  0
   16.1524  -17.9426    0.0000 C   0  0
   16.5634  -17.2281    0.0000 C   0  0
   16.1494  -16.5135    0.0000 C   0  0
   15.3202  -16.5178    0.0000 C   0  0
   14.9129  -17.2328    0.0000 C   0  0
   13.4080  -17.6789    0.0000 N   0  0
   16.5596  -15.7977    0.0000 Cl  0  0
   17.3884  -17.2269    0.0000 O   0  0
   15.3171  -20.7211    0.0000 C   0  0
   16.1420  -20.7349    0.0000 C   0  0
   16.6169  -21.4090    0.0000 N   0  0
   17.4056  -21.1672    0.0000 C   0  0
   17.4194  -20.3423    0.0000 C   0  0
   16.6391  -20.0744    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 19  7  1  0
  9  5  1  0
 19 20  1  0
 20 21  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
M  END

><pIC50 value against TTDS00247>
7.01772876696043

><pIC50 value against TTDS00350>
5.98129950133376

$$$$

  CDK    9/16/09,10:7

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.5948    1.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    0.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8851    2.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1669    1.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1664    1.0791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754    0.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8870    1.4957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3763    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -0.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -1.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -2.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062   -2.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114   -1.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    3.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1765    3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -0.4042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3111    0.6676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0250    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    3.1511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    3.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  1  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
  4 18  1  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 
 11 20  1  0  0  0  0 
  4  1  2  0  0  0  0 
  2 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  2  0  0  0  0 
 19 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.76955107862173

><pIC50 value against TTDS00350>
5.92081875395237

$$$$

  SciTegic12131016252D

 25 27  0  0  0  0            999 V2000
   13.6569   -6.1250    0.0000 N   0  0
   13.6557   -6.9523    0.0000 C   0  0
   14.3706   -7.3652    0.0000 N   0  0
   14.3687   -5.7122    0.0000 C   0  0
   15.0841   -6.1213    0.0000 C   0  0
   15.0844   -6.9524    0.0000 C   0  0
   15.8756   -7.2073    0.0000 N   0  0
   16.3632   -6.5365    0.0000 N   0  0
   15.8744   -5.8643    0.0000 C   0  0
   16.2846   -5.1512    0.0000 C   0  0
   17.1107   -5.1509    0.0000 C   0  0
   17.5217   -4.4365    0.0000 C   0  0
   17.1078   -3.7218    0.0000 C   0  0
   16.2785   -3.7261    0.0000 C   0  0
   15.8712   -4.4411    0.0000 C   0  0
   14.3663   -4.8872    0.0000 N   0  0
   18.3467   -4.4353    0.0000 O   0  0
   17.5179   -3.0060    0.0000 O   0  0
   18.3429   -3.0033    0.0000 C   0  0
   18.7603   -5.1491    0.0000 C   0  0
   16.2832   -7.9246    0.0000 C   0  0
   15.8658   -8.6362    0.0000 C   0  0
   17.1082   -7.9302    0.0000 C   0  0
   15.8621   -3.0139    0.0000 O   0  0
   16.2707   -2.2972    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 14 24  1  0
 11 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00247>
7.11918640771921

><pIC50 value against TTDS00350>
6.08092190762393

$$$$

  SciTegic01311317052D

 27 30  0  0  0  0            999 V2000
   -3.7514   -4.7333    0.0000 N   0  0
   -3.7526   -5.5607    0.0000 C   0  0
   -3.0378   -5.9735    0.0000 N   0  0
   -3.0396   -4.3205    0.0000 C   0  0
   -1.5329   -4.4710    0.0000 C   0  0
   -2.3242   -4.7297    0.0000 C   0  0
   -2.3216   -5.5628    0.0000 C   0  0
   -1.5270   -5.8161    0.0000 N   0  0
   -1.0425   -5.1392    0.0000 N   0  0
   -1.1090   -6.5274    0.0000 C   0  0
   -0.2840   -6.5210    0.0000 C   0  0
    0.1340   -7.2323    0.0000 Cl  0  0
    0.1230   -5.8034    0.0000 C   0  0
    0.9487   -5.8004    0.0000 C   0  0
    1.3556   -5.0836    0.0000 C   0  0
    0.9376   -4.3714    0.0000 C   0  0
    0.1083   -4.3804    0.0000 C   0  0
   -0.2948   -5.0977    0.0000 C   0  0
   -3.0420   -3.4955    0.0000 N   0  0
   -3.7577   -3.0852    0.0000 C   0  0
   -4.4710   -3.4998    0.0000 C   0  0
   -5.1865   -3.0865    0.0000 C   0  0
   -5.8992   -3.5005    0.0000 C   0  0
   -5.8972   -4.3263    0.0000 C   0  0
   -5.1765   -4.7365    0.0000 C   0  0
   -4.4667   -4.3202    0.0000 C   0  0
   -5.1875   -2.2615    0.0000 F   0  0
 11 13  1  0
  3  7  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  6  4  2  0
 15 16  2  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
  4 19  1  0
  9  5  2  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  8 10  1  0
 21 22  2  0
  6  7  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 21  1  0
  2  3  1  0
 22 27  1  0
M  END

><pIC50 value against TTDS00247>
6.82102305270683

><pIC50 value against TTDS00350>
6.13667713987954

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   13.7152    0.3542    0.0000 N   0  0
   13.7141   -0.4732    0.0000 C   0  0
   14.4289   -0.8860    0.0000 N   0  0
   14.4271    0.7670    0.0000 C   0  0
   15.1425    0.3578    0.0000 C   0  0
   15.1427   -0.4732    0.0000 C   0  0
   15.9352   -0.7276    0.0000 N   0  0
   16.4215   -0.0573    0.0000 N   0  0
   15.9328    0.6148    0.0000 C   0  0
   16.3429    1.3280    0.0000 C   0  0
   17.1690    1.3283    0.0000 C   0  0
   16.3368    2.7531    0.0000 C   0  0
   15.9295    2.0381    0.0000 C   0  0
   14.4246    1.5920    0.0000 N   0  0
   17.1663    2.7564    0.0000 C   0  0
   17.5766    2.0417    0.0000 C   0  0
   18.3832    2.2111    0.0000 C   0  0
   18.4713    3.0305    0.0000 N   0  0
   17.7192    3.3674    0.0000 N   0  0
   16.1947   -1.5137    0.0000 C   0  0
   15.7113   -2.1822    0.0000 C   0  0
   16.1976   -2.8486    0.0000 C   0  0
   16.9817   -2.5920    0.0000 C   0  0
   16.9799   -1.7670    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00247>
7.30980391997149

><pIC50 value against TTDS00350>
6.32882715728492

$$$$

  SciTegic08041117222D

 30 33  0  0  0  0            999 V2000
   -0.8386  -10.2585    0.0000 N   0  0
   -0.8398  -11.0855    0.0000 C   0  0
   -0.1253  -11.4982    0.0000 N   0  0
   -0.1271   -9.8459    0.0000 C   0  0
    0.5881  -10.2548    0.0000 C   0  0
    0.5884  -11.0856    0.0000 C   0  0
    1.3786  -11.3411    0.0000 N   0  0
    1.8667  -10.6698    0.0000 N   0  0
    1.3781   -9.9979    0.0000 C   0  0
   -0.1294   -9.0212    0.0000 N   0  0
    1.8051  -12.0469    0.0000 C   0  0
    2.6296  -12.0303    0.0000 C   0  0
    3.0275  -11.3080    0.0000 C   0  0
    3.8559  -11.2949    0.0000 C   0  0
    3.8307   -9.8685    0.0000 C   0  0
    3.0052   -9.8831    0.0000 C   0  0
    4.2538  -10.5767    0.0000 C   0  0
    2.6028  -10.6059    0.0000 C   0  0
   -0.8449   -8.6109    0.0000 C   0  0
   -0.8474   -7.7863    0.0000 C   0  0
   -1.5654   -7.3777    0.0000 C   0  0
   -1.5543  -11.4973    0.0000 N   0  0
   -2.2681  -11.0844    0.0000 C   0  0
   -2.9826  -11.4961    0.0000 C   0  0
   -3.6966  -11.0833    0.0000 O   0  0
   -1.5671   -6.5518    0.0000 C   0  0
   -2.2843   -6.1433    0.0000 C   0  0
   -2.9981   -6.5609    0.0000 C   0  0
   -2.9903   -7.3913    0.0000 C   0  0
   -2.2726   -7.7961    0.0000 C   0  0
 15 16  1  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
 13 18  1  0
 14 17  1  0
 17 15  2  0
 16 18  2  0
  8  9  2  0
 10 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  1  0
  4 10  1  0
  2 22  1  0
  5  6  1  0
 22 23  1  0
  7 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  2  0
 21 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 13 14  2  0
 28 29  1  0
  3  6  2  0
 29 30  2  0
 30 21  1  0
M  END

><pIC50 value against TTDS00247>
5.61978875828839

><pIC50 value against TTDS00350>
6.65757731917779

$$$$

  CDK    9/16/09,9:59

 29 32  0  0  0  0  0  0  0  0999 V2000
   12.0685   -0.5257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0875   -1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8114   -1.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7692   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4936   -0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5186   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3113   -1.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7760   -0.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2707   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260   -2.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3165   -2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7312   -3.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4924   -2.9736    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.3188   -4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7328   -5.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5578   -5.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9670   -4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5507   -3.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3837   -1.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6605   -1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7466    0.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4517    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4335    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4032   -2.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1490    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1312    3.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4029    3.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6911    3.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7124    2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 21  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 19 24  1  0  0  0  0 
  5  4  2  0  0  0  0 
 23 25  2  0  0  0  0 
  4  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  2  0  0  0  0 
  6  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
  7  8  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.37468754903833

><pIC50 value against TTDS00350>
6.79588001734407

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   -5.2264  -13.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2276  -14.6398    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5128  -15.0527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7963  -14.6394    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7992  -13.8088    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5146  -13.3997    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0863  -13.3936    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3703  -13.8034    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.0894  -12.5686    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6916  -13.3340    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9153  -13.6101    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4152  -12.9540    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8846  -12.2755    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6749  -12.5124    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4096  -12.9730    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8385  -12.2682    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6632  -12.2872    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0548  -13.0102    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8788  -13.0295    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3085  -12.3242    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9081  -11.5980    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0854  -11.5822    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9424  -15.0518    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1360  -12.3385    0.0000 N   0  3  0  0  0  0           0  0  0
    4.5639  -11.6332    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5329  -13.0618    0.0000 O   0  5  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  2 23  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 20 24  1  0     0  0
M  CHG  2  24   1  26  -1
M  END

><pIC50 value against TTDS00247>
6.78251605578609

><pIC50 value against TTDS00350>
7.03621217265444

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
    7.8707    0.5463    0.0000 N   0  0
    7.8696   -0.2817    0.0000 C   0  0
    8.5849   -0.6949    0.0000 N   0  0
    8.5831    0.9593    0.0000 C   0  0
    9.2990    0.5499    0.0000 C   0  0
    9.2992   -0.2817    0.0000 C   0  0
   10.0923   -0.5363    0.0000 N   0  0
   10.5789    0.1345    0.0000 N   0  0
   10.0899    0.8071    0.0000 C   0  0
   10.5003    1.5208    0.0000 C   0  0
   11.3270    1.5210    0.0000 C   0  0
   10.4942    2.9468    0.0000 C   0  0
   10.0866    2.2313    0.0000 C   0  0
    8.5806    1.7849    0.0000 N   0  0
   10.5140   -1.2461    0.0000 C   0  0
   10.1102   -1.9661    0.0000 C   0  0
   11.3395   -1.2357    0.0000 C   0  0
   11.3243    2.9501    0.0000 C   0  0
   11.7348    2.2349    0.0000 C   0  0
   12.5420    2.4044    0.0000 C   0  0
   12.6302    3.2245    0.0000 N   0  0
   11.8775    3.5616    0.0000 N   0  0
 10 11  2  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 18  1  0
M  END

><pIC50 value against TTDS00247>
7.13667713987954

><pIC50 value against TTDS00350>
6.30277065724028

$$$$

  CDK    9/16/09,9:50

 33 36  0  0  0  0  0  0  0  0999 V2000
   13.4458   -9.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4458  -10.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579  -10.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579   -8.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8699   -9.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8698  -10.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554  -10.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1410   -9.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6555   -9.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9103  -11.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7173  -11.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721  -12.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579   -8.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4172  -12.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6715  -13.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4793  -13.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8723   -7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5856   -8.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2996   -7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3000   -6.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5805   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8695   -6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0139   -6.5114    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7250   -6.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4304   -7.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5969   -5.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7750  -12.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0352  -13.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6107  -12.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3228  -11.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7320  -10.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0169  -10.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7332  -11.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 31 32  1  0  0  0  0 
  3  6  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9.05060999335509

><pIC50 value against TTDS00350>
7.80134291304558

$$$$

  SciTegic12131016252D

 23 25  0  0  0  0            999 V2000
   -6.0402  -25.6416    0.0000 N   0  0
   -6.0391  -26.4690    0.0000 C   0  0
   -5.3211  -26.8819    0.0000 N   0  0
   -5.3229  -25.2289    0.0000 C   0  0
   -4.6075  -25.6380    0.0000 C   0  0
   -4.6073  -26.4690    0.0000 C   0  0
   -3.8160  -26.7239    0.0000 N   0  0
   -3.3285  -26.0531    0.0000 N   0  0
   -3.8172  -25.3810    0.0000 C   0  0
   -3.4071  -24.6678    0.0000 C   0  0
   -2.5810  -24.6676    0.0000 C   0  0
   -2.1700  -23.9531    0.0000 C   0  0
   -2.5839  -23.2385    0.0000 C   0  0
   -3.4132  -23.2428    0.0000 C   0  0
   -3.8205  -23.9578    0.0000 C   0  0
   -5.3254  -24.4039    0.0000 N   0  0
   -3.4046  -27.4390    0.0000 C   0  0
   -3.8182  -28.1529    0.0000 C   0  0
   -2.5796  -27.4403    0.0000 C   0  0
   -2.1737  -22.5227    0.0000 C   0  0
   -2.5886  -21.8096    0.0000 O   0  0
   -1.3450  -23.9519    0.0000 F   0  0
   -3.8296  -22.5306    0.0000 F   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  2  0
  5  6  1  0
 12 22  1  0
 10 11  2  0
 14 23  1  0
M  END

><pIC50 value against TTDS00247>
6.11690664142431

><pIC50 value against TTDS00350>
5.88605664769316

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   -3.0973  -12.8666    0.0000 C   0  0
   -3.0984  -13.6940    0.0000 C   0  0
   -2.3836  -14.1069    0.0000 C   0  0
   -1.6672  -13.6935    0.0000 C   0  0
   -1.6700  -12.8630    0.0000 C   0  0
   -2.3854  -12.4539    0.0000 C   0  0
   -0.9520  -14.1049    0.0000 N   0  0
   -0.2382  -13.6913    0.0000 C   0  0
    0.4735  -14.1031    0.0000 N   0  0
    0.4659  -12.4531    0.0000 C   0  0
   -0.2445  -12.8684    0.0000 N   0  0
    1.1860  -12.8643    0.0000 C   0  0
    1.1849  -13.6898    0.0000 C   0  0
    1.8982  -14.1018    0.0000 N   0  0
    2.6130  -13.6893    0.0000 C   0  0
    2.6101  -12.8606    0.0000 C   0  0
    1.8963  -12.4524    0.0000 C   0  0
    1.8980  -14.9268    0.0000 C   0  0
    3.3282  -14.1006    0.0000 O   0  0
    3.3180  -12.4466    0.0000 C   0  0
    4.0344  -12.8581    0.0000 C   0  0
    4.7468  -12.4436    0.0000 C   0  0
    4.7440  -11.6177    0.0000 C   0  0
    4.0230  -11.2081    0.0000 C   0  0
    3.3135  -11.6250    0.0000 C   0  0
    2.5964  -11.2172    0.0000 Cl  0  0
    4.0367  -13.6831    0.0000 Cl  0  0
   -3.8118  -12.4543    0.0000 N   0  0
  1  2  2  0
 13 14  1  0
  4  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
7.44369749923271

><pIC50 value against TTDS00350>
8.63827216398241

$$$$

  SciTegic12111210002D

 32 34  0  0  0  0            999 V2000
    0.1958    4.8792    0.0000 C   0  0
    0.1958    5.7042    0.0000 C   0  0
   -1.2333    2.4083    0.0000 C   0  0
   -0.5208   -3.7792    0.0000 C   0  0
   -0.5208   -2.9542    0.0000 C   0  0
   -1.2333    3.2333    0.0000 N   0  0
   -1.2333   -2.5417    0.0000 C   0  0
    0.9083    4.4667    0.0000 C   0  0
   -1.9500    1.9958    0.0000 N   0  0
   -0.5208    4.4667    0.0000 C   0  0
    0.1958   -2.5417    0.0000 N   0  0
   -1.2333   -1.7167    0.0000 C   0  0
   -0.5208    3.6458    0.0000 C   0  0
   -0.5208    1.9958    0.0000 O   0  0
    0.1958   -4.1917    0.0000 O   0  0
   -1.9500   -1.3042    0.0000 O   0  0
    1.0208    5.7042    0.0000 F   0  0
    0.1958    6.5292    0.0000 F   0  0
   -0.6292    5.7042    0.0000 F   0  0
    0.9083    3.6458    0.0000 C   0  0
   -1.2333   -4.1917    0.0000 N   0  0
   -1.9500    1.1708    0.0000 C   0  0
   -1.9500   -0.4792    0.0000 C   0  0
    0.1958   -1.7167    0.0000 C   0  0
    0.1958    3.2333    0.0000 C   0  0
    1.6250    4.8792    0.0000 Cl  0  0
   -0.5208   -1.3042    0.0000 C   0  0
   -1.2333    0.7583    0.0000 C   0  0
   -2.6625    0.7583    0.0000 C   0  0
   -1.2333   -0.0667    0.0000 C   0  0
   -2.6625   -0.0667    0.0000 C   0  0
   -1.2333   -5.0167    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  6 13  1  0
  7 12  1  0
  8  1  1  0
  9  3  1  0
 10  1  2  0
 11 24  2  0
 12 16  1  0
 13 10  1  0
 14  3  2  0
 15  4  2  0
 16 23  1  0
 17  2  1  0
 18  2  1  0
 19  2  1  0
 20  8  2  0
 21  4  1  0
 22  9  1  0
 23 30  1  0
 24 27  1  0
 25 13  2  0
 26  8  1  0
 27 12  2  0
 28 22  1  0
 29 22  2  0
 30 28  2  0
 31 29  1  0
 32 21  1  0
 25 20  1  0
 23 31  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00247>
6.4089353929735

><pIC50 value against TTDS00350>
7.09691001300806

$$$$

  Mrv0541 04051115152D          

 32 36  0  0  0  0            999 V2000
   -2.7188    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389    3.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4639    3.2624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0249    2.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    3.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0868    3.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820    2.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    1.3501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.5654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -0.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -0.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    0.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.7520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5245   -2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -3.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0956   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189   -3.4020    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3334   -3.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0314   -2.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -4.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
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  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  6  7  2  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 17 13  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  1  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
 32 29  2  0  0  0  0
M  END

><pIC50 value against TTDS00247>
9.33724216831843

><pIC50 value against TTDS00350>
9.33724216831843

$$$$

  CDK    9/16/09,10:7

 22 25  0  0  0  0  0  0  0  0999 V2000
    5.2422  -26.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410  -27.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521  -27.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9501  -26.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6665  -26.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670  -27.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562  -27.7895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9433  -27.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4553  -26.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7065  -25.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127  -25.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7666  -24.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2153  -24.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4069  -24.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567  -25.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9463  -25.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112  -28.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2287  -29.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7137  -29.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984  -29.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983  -28.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4680  -23.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 13 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.7

><pIC50 value against TTDS00350>
6.95860731484177

$$$$

          08180812482D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
    4.5986   -8.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5974   -9.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3122   -9.5152    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0287   -9.1019    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0258   -8.2713    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3104   -7.8622    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7387   -7.8561    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4547   -8.2659    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7356   -7.0311    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1334   -7.7965    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9097   -8.0726    0.0000 S   0  0  0  0  0  0           0  0  0
    9.4098   -7.4165    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9404   -6.7380    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1501   -6.9749    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2346   -7.4355    0.0000 S   0  0  0  0  0  0           0  0  0
   10.6635   -6.7307    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4882   -6.7497    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8798   -7.4727    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7038   -7.4920    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1335   -6.7867    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7331   -6.0605    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9104   -6.0447    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3080   -7.0372    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.9610   -6.8010    0.0000 N   0  3  0  0  0  0           0  0  0
   14.3889   -6.0957    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3579   -7.5243    0.0000 O   0  5  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
  6 23  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  1  2  2  0     0  0
 24 25  2  0     0  0
 24 26  1  0     0  0
 20 24  1  0     0  0
M  CHG  2  24   1  26  -1
M  END

><pIC50 value against TTDS00247>
6.65955588515988

><pIC50 value against TTDS00350>
7.08092190762393

$$$$

  SciTegic08041117222D

 27 30  0  0  0  0            999 V2000
    7.5744  -17.5882    0.0000 N   0  0
    7.5733  -18.4152    0.0000 C   0  0
    8.2878  -18.8278    0.0000 N   0  0
    8.2860  -17.1756    0.0000 C   0  0
    9.0011  -17.5846    0.0000 C   0  0
    9.0013  -18.4152    0.0000 C   0  0
    9.7915  -18.6708    0.0000 N   0  0
   10.2795  -17.9995    0.0000 N   0  0
    9.7911  -17.3277    0.0000 C   0  0
    8.2835  -16.3509    0.0000 N   0  0
   10.2181  -19.3765    0.0000 C   0  0
   11.0425  -19.3600    0.0000 C   0  0
   11.4691  -20.0657    0.0000 Cl  0  0
   11.4404  -18.6377    0.0000 C   0  0
   12.2688  -18.6246    0.0000 C   0  0
   12.2436  -17.1981    0.0000 C   0  0
   11.4181  -17.2127    0.0000 C   0  0
   12.6666  -17.9064    0.0000 C   0  0
   11.0157  -17.9355    0.0000 C   0  0
   12.6442  -16.4774    0.0000 Cl  0  0
    7.5681  -15.9408    0.0000 C   0  0
    7.5657  -15.1162    0.0000 C   0  0
    8.2777  -14.7021    0.0000 N   0  0
    7.5636  -13.4671    0.0000 C   0  0
    6.8488  -13.8803    0.0000 C   0  0
    8.2772  -13.8811    0.0000 C   0  0
    6.8476  -14.7075    0.0000 C   0  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
 14 15  2  0
  1  2  2  0
 16 17  1  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 14 19  1  0
 15 18  1  0
 18 16  2  0
 17 19  2  0
  9  5  1  0
 16 20  1  0
  4  1  1  0
 10 21  1  0
  4 10  1  0
 21 22  1  0
 22 23  2  0
  5  6  1  0
 24 25  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 22 27  1  0
 23 26  1  0
 26 24  2  0
 25 27  2  0
M  END

><pIC50 value against TTDS00247>
5.31875876262441

><pIC50 value against TTDS00350>
5.92081875395237

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9958    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  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
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
5.94081538236863

><pIC50 value against TTDS00350>
5.97963871735229

$$$$

          11280714552D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
    7.5417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5292   -0.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -2.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    8.9542   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2375    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9667   -1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6792   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
    9.6667    1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6667    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250   -3.4875    0.0000 N   0  0  3  0  0  0           0  0  0
    8.2625   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8292   -2.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5167    1.4458    0.0000 Cl  0  0  0  0  0  0           0  0  0
   10.3792    1.4708    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.9792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3792   -0.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2625   -2.6667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2542   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5500   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  2  0     0  0
  7  2  2  0     0  0
  8 20  2  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11 13  2  0     0  0
 12 17  2  0     0  0
 13  4  1  0     0  0
 14  6  1  0     0  0
 15 14  3  0     0  0
 16 11  1  0     0  0
 17  7  1  0     0  0
 18  9  1  0     0  0
 19 22  1  0     0  0
 20  6  1  0     0  0
 21 12  1  0     0  0
 22 31  1  0     0  0
 23 30  1  0     0  0
 24 13  1  0     0  0
 25 16  1  0     0  0
 26 21  1  0     0  0
 27 17  1  0     0  0
 28 18  1  0     0  0
 29 26  1  0     0  0
 30 29  1  0     0  0
 31 29  1  0     0  0
 32 19  1  0     0  0
 33 28  1  0     0  0
 34 27  1  0     0  0
  5  8  1  0     0  0
 18 16  2  0     0  0
 10 12  1  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00247>
8.69897000433602

><pIC50 value against TTDS00350>
8.53760200210104

$$$$

          11280715002D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    4.4417    0.1458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.0167   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7667   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667   -4.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    1.0167   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3417   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542   -0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4417    0.9500    0.0000 C   0  0  3  0  0  0           0  0  0
    1.7042   -0.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7667   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    0.1458    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2292    0.1500    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3458   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.9583    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6542    0.9458    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.3458   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7875   -6.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3417   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  8  2  0     0  0
  3 13  1  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  7  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9  4  2  0     0  0
 10  5  2  0     0  0
 11  1  1  0     0  0
 12  1  1  0     0  0
 13 17  1  0     0  0
 14  3  2  0     0  0
 15 11  1  0     0  0
 16 15  2  0     0  0
 17 16  1  0     0  0
 18  1  1  0     0  0
 19  1  1  0     0  0
 20 23  2  0     0  0
 21 12  1  0     0  0
 22 12  1  0     0  0
 23 14  1  0     0  0
 24  6  1  0     0  0
 25 33  1  0     0  0
 26 29  1  0     0  0
 27  8  1  0     0  0
 28 24  1  0     0  0
 29 27  2  0     0  0
 30 31  2  0     0  0
 31 15  1  0     0  0
 32 30  1  0     0  0
 33 28  1  0     0  0
 32 17  2  0     0  0
  9 20  1  0     0  0
  7 26  2  0     0  0
 10  6  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00350>
6.45593195564972

$$$$

          11280715522D 1   1.00000     0.00000     0

 26 28  0     0  0            999 V2000
   11.8316   -2.0618    0.0000 S   0  0  0  0  0  0           0  0  0
   12.4948   -1.5704    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2324   -0.7878    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4070   -0.7955    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1594   -1.5829    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2818   -1.8180    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8897   -1.2603    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6766   -1.5079    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8524   -2.3140    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6386   -2.5617    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2474   -2.0037    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0649   -1.1948    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2790   -0.9509    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3772   -1.8451    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7590   -1.2989    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9768   -1.5611    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9229   -0.4903    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3588   -1.0180    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5773   -1.2797    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4132   -2.0889    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0359   -2.6361    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8150   -2.3715    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5219   -0.2093    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9031    0.3364    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6314   -2.3523    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0124   -1.8069    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  5 14  1  0     0  0
  6  7  1  0     0  0
 14 15  1  0     0  0
  2  3  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 15 17  2  0     0  0
  3  4  1  0     0  0
 16 18  2  0     0  0
  8  9  2  0     0  0
 18 19  1  0     0  0
  4  5  2  0     0  0
 19 20  2  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  5  1  1  0     0  0
 21 22  2  0     0  0
 22 16  1  0     0  0
 10 11  2  0     0  0
 18 23  1  0     0  0
  1  2  1  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 20 25  1  0     0  0
  2  6  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.38721614328026

><pIC50 value against TTDS00350>
5.69897000433602

$$$$

  CDK    9/16/09,10:7

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.7521    1.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4638    0.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4618    1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1799    1.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1805    0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    0.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4598    1.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706    1.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2225    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0307    2.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2852    3.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7325    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9221    3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6714    3.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2258   -0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6724   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9272   -1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7350   -1.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2875   -1.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0298   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4579    2.7136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9914   -2.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    3.6455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6442    3.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7987   -2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0552   -3.6947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624   -3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1188   -4.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9262   -4.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5043   -4.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 18 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  7 16  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
 12 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  2  0  0  0  0 
 27 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.5

><pIC50 value against TTDS00350>
6.52287874528034

$$$$

  SciTegic08041117222D

 27 30  0  0  0  0            999 V2000
    8.5699  -10.2871    0.0000 N   0  0
    8.5687  -11.1142    0.0000 C   0  0
    9.2832  -11.5269    0.0000 N   0  0
    9.2814   -9.8746    0.0000 C   0  0
    9.9965  -10.2835    0.0000 C   0  0
    9.9968  -11.1142    0.0000 C   0  0
   10.7869  -11.3698    0.0000 N   0  0
   11.2750  -10.6985    0.0000 N   0  0
   10.7864  -10.0267    0.0000 C   0  0
    9.2790   -9.0500    0.0000 N   0  0
   11.2134  -12.0756    0.0000 C   0  0
   12.0379  -12.0590    0.0000 C   0  0
   12.4645  -12.7648    0.0000 Cl  0  0
   12.4358  -11.3367    0.0000 C   0  0
   13.2642  -11.3236    0.0000 C   0  0
   13.2390   -9.8972    0.0000 C   0  0
   12.4135   -9.9117    0.0000 C   0  0
   13.6621  -10.6054    0.0000 C   0  0
   12.0111  -10.6346    0.0000 C   0  0
   13.6396   -9.1764    0.0000 F   0  0
    8.5636   -8.6398    0.0000 C   0  0
    8.5611   -7.8151    0.0000 C   0  0
    9.2731   -7.4011    0.0000 N   0  0
    8.5590   -6.1660    0.0000 C   0  0
    7.8443   -6.5792    0.0000 C   0  0
    9.2726   -6.5800    0.0000 C   0  0
    7.8431   -7.4065    0.0000 C   0  0
 12 13  1  0
  3  6  2  0
 12 14  1  0
 14 15  2  0
  1  2  2  0
 16 17  1  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 14 19  1  0
 15 18  1  0
 18 16  2  0
 17 19  2  0
  9  5  1  0
 16 20  1  0
  4  1  1  0
 10 21  1  0
  4 10  1  0
 21 22  1  0
 22 23  2  0
  5  6  1  0
 24 25  1  0
  7 11  1  0
 11 12  1  0
  2  3  1  0
 22 27  1  0
 23 26  1  0
 26 24  2  0
 25 27  2  0
M  END

><pIC50 value against TTDS00247>
5.08092190762393

><pIC50 value against TTDS00350>
5.67778070526608

$$$$

  SciTegic12131016252D

 29 31  0  0  0  0            999 V2000
   10.7361   -0.8416    0.0000 N   0  0
   10.7349   -1.6690    0.0000 C   0  0
   11.4497   -2.0819    0.0000 N   0  0
   11.4479   -0.4289    0.0000 C   0  0
   12.1633   -0.8380    0.0000 C   0  0
   12.1636   -1.6690    0.0000 C   0  0
   12.9540   -1.9256    0.0000 N   0  0
   13.4424   -1.2531    0.0000 N   0  0
   12.9536   -0.5810    0.0000 C   0  0
   13.3637    0.1322    0.0000 C   0  0
   14.1899    0.1324    0.0000 C   0  0
   14.6009    0.8469    0.0000 C   0  0
   14.1869    1.5615    0.0000 C   0  0
   13.3577    1.5572    0.0000 C   0  0
   12.9504    0.8422    0.0000 C   0  0
   13.3666   -2.6392    0.0000 C   0  0
   12.9542   -3.3537    0.0000 C   0  0
   14.1916   -2.6392    0.0000 C   0  0
   11.4455    0.3961    0.0000 N   0  0
   14.5971    2.2773    0.0000 N   0  0
   15.4221    2.2800    0.0000 C   0  0
   15.8322    2.9959    0.0000 O   0  0
   15.8369    1.5669    0.0000 O   0  0
   16.6572    2.9986    0.0000 C   0  0
   17.0674    3.7144    0.0000 C   0  0
   17.0721    2.2855    0.0000 C   0  0
   17.4792    3.0000    0.0000 C   0  0
   15.4259    0.8481    0.0000 O   0  0
   15.8394    0.1342    0.0000 C   0  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  7 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 16 18  1  0
  8  9  2  0
  4 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  2  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  2  3  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
  3  6  2  0
 12 28  1  0
 13 14  1  0
 28 29  1  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00350>
9

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    7.7152  -24.6416    0.0000 N   0  0
    7.7141  -25.4690    0.0000 C   0  0
    8.4289  -25.8819    0.0000 N   0  0
    8.4271  -24.2289    0.0000 C   0  0
    9.1425  -24.6380    0.0000 C   0  0
    9.1427  -25.4690    0.0000 C   0  0
    9.9340  -25.7239    0.0000 N   0  0
   10.4215  -25.0531    0.0000 N   0  0
    9.9328  -24.3810    0.0000 C   0  0
   10.3429  -23.6678    0.0000 C   0  0
   11.1690  -23.6676    0.0000 C   0  0
   11.5800  -22.9531    0.0000 C   0  0
   11.1661  -22.2385    0.0000 C   0  0
   10.3368  -22.2428    0.0000 C   0  0
    9.9295  -22.9578    0.0000 C   0  0
    8.4246  -23.4039    0.0000 N   0  0
   11.5763  -21.5227    0.0000 N   0  0
   12.4050  -22.9519    0.0000 O   0  0
   10.1950  -26.5088    0.0000 C   0  0
    9.7109  -27.1768    0.0000 C   0  0
   10.1966  -27.8437    0.0000 C   0  0
   10.9810  -27.5878    0.0000 C   0  0
   10.9799  -26.7628    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
7.95860731484177

><pIC50 value against TTDS00350>
6.94692155651658

$$$$

          11290712382D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   13.1872   -3.3527    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9037   -2.9394    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9008   -2.1088    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1854   -1.6997    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4724   -2.9398    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4747   -2.1101    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7584   -1.6950    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0394   -2.1086    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0411   -2.9415    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7579   -3.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6137   -1.6936    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3267   -1.2812    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1837   -0.8747    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8973   -0.4607    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6130   -0.8768    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3261   -0.4635    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3248    0.3624    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6045    0.7685    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8943    0.3575    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0369    0.7791    0.0000 Cl  0  0  0  0  0  0           0  0  0
   13.1789    0.7684    0.0000 Cl  0  0  0  0  0  0           0  0  0
   16.0413   -0.8749    0.0000 O   0  0  0  0  0  0           0  0  0
   16.7551   -0.4612    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3276   -3.3557    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5769   -3.0204    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0264   -3.6348    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4406   -4.3483    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2471   -4.1748    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2057   -3.5505    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8683   -2.7976    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3248   -1.6962    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6104   -2.1088    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3517   -2.1290    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0476   -2.7133    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
  4  6  1  0     0  0
 17 20  1  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 16 22  1  0     0  0
  1  2  2  0     0  0
 22 23  1  0     0  0
  3 11  1  0     0  0
  9 24  1  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 11 12  3  0     0  0
  5  6  2  0     0  0
  4 13  1  0     0  0
 25 26  2  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
 28 24  2  0     0  0
  2  3  1  0     0  0
 26 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
  8 31  1  0     0  0
 14 15  2  0     0  0
 31 32  1  0     0  0
 30 33  1  0     0  0
 15 16  1  0     0  0
 30 34  1  0     0  0
M  END

><pIC50 value against TTDS00247>
9.1249387366083

><pIC50 value against TTDS00350>
9.36653154442041

$$$$

  CDK    9/16/09,10:7

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.0287   -8.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -9.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396   -9.6639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -8.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550   -8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -9.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -9.5076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7337   -8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   -8.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4966   -7.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041   -7.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5582   -6.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061   -5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -5.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -6.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337   -7.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5012  -10.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480  -10.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002  -11.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059  -11.8616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5591  -11.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066  -10.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3644   -6.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581  -12.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637  -12.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159  -13.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
 17 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
 17 22  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
  7 17  1  0  0  0  0 
 10 11  2  0  0  0  0 
 12 23  1  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 25 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00350>
7.0087739243075

$$$$

          11280715002D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
    0.1375   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -1.6042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7292   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7167    0.5625    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5750   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5750   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2917   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4500   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0625   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -4.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2958   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2917   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5792   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2958   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  7  2  0     0  0
  5  2  2  0     0  0
  6 10  2  0     0  0
  7  3  1  0     0  0
  8  1  1  0     0  0
  9  1  2  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 12  3  1  0     0  0
 13 12  2  0     0  0
 14  8  1  0     0  0
 15 18  2  0     0  0
 16 17  2  0     0  0
 17  9  1  0     0  0
 18 11  1  0     0  0
 19 20  2  0     0  0
 20 23  1  0     0  0
 21 11  2  0     0  0
 22 24  2  0     0  0
 23 14  2  0     0  0
 24 21  1  0     0  0
  5 16  1  0     0  0
  6 19  1  0     0  0
 22 15  1  0     0  0
  4 13  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.79588001734407

><pIC50 value against TTDS00350>
5.48148606012211

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
    1.1861    1.6209    0.0000 N   0  0
    1.1849    0.7935    0.0000 C   0  0
    1.8997    0.3806    0.0000 N   0  0
    1.8979    2.0336    0.0000 C   0  0
    2.6133    1.6245    0.0000 C   0  0
    2.6136    0.7935    0.0000 C   0  0
    3.4060    0.5391    0.0000 N   0  0
    3.8924    1.2094    0.0000 N   0  0
    3.4036    1.8815    0.0000 C   0  0
    3.8137    2.5947    0.0000 C   0  0
    3.8077    4.0219    0.0000 C   0  0
    3.4004    3.3047    0.0000 C   0  0
    1.8955    2.8586    0.0000 N   0  0
    4.6371    4.0270    0.0000 C   0  0
    5.0475    3.3083    0.0000 C   0  0
    4.6420    2.5967    0.0000 C   0  0
    5.1934    1.9911    0.0000 C   0  0
    5.9399    2.3285    0.0000 C   0  0
    5.8495    3.1425    0.0000 N   0  0
    3.6619   -0.2444    0.0000 C   0  0
    3.1784   -0.9128    0.0000 C   0  0
    3.6647   -1.5793    0.0000 C   0  0
    4.4488   -1.3227    0.0000 C   0  0
    4.4470   -0.4977    0.0000 C   0  0
 11 12  2  0
 12 10  1  0
  9 10  1  0
  2  3  1  0
  4 13  1  0
 14 15  2  0
  3  6  2  0
 15 16  1  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
 10 16  2  0
  5  6  1  0
 14 11  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00247>
7.24412514432751

><pIC50 value against TTDS00350>
5.65757731917779

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    2.9167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -3.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2667    1.3250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9375    0.1625    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3375   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -2.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1625   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4250   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0750    1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4875    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -6.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5875   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0250   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4375   -1.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1875   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6000   -6.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -3.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -6.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  2  0     0  0
  4 19  1  0     0  0
  5  2  2  0     0  0
  6  4  1  0     0  0
  7  1  1  0     0  0
  8  1  2  0     0  0
  9  5  1  0     0  0
 10 11  2  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13 18  2  0     0  0
 14 12  1  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 14  2  0     0  0
 18  9  1  0     0  0
 19 21  1  0     0  0
 20 17  1  0     0  0
 21 20  1  0     0  0
 22 25  1  0     0  0
 23  9  2  0     0  0
 24 27  2  0     0  0
 25 12  2  0     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
  5 15  1  0     0  0
 26 17  1  0     0  0
 24 13  1  0     0  0
  3 10  1  0     0  0
M  END

><pIC50 value against TTDS00247>
5.30980391997149

><pIC50 value against TTDS00350>
6

$$$$

          01230816042D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
   -2.7318   -5.0609    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7336   -5.8853    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0214   -6.2983    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0199   -4.6479    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3069   -5.0553    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3017   -5.8884    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5828   -6.2991    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1378   -5.8836    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1326   -5.0506    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5890   -4.6329    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5664   -5.8795    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2780   -6.2938    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9914   -5.8794    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9887   -5.0531    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2676   -4.6438    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5587   -5.0618    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7020   -4.6404    0.0000 S   0  0  3  0  0  0           0  0  0
    4.4178   -4.2279    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4447   -4.6447    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4471   -3.8222    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1577   -3.4101    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8749   -3.8229    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8706   -4.6502    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1591   -5.0608    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7307   -3.4105    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -4.1554   -5.8858    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2895   -3.9245    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1145   -5.3521    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1320   -4.6410    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8468   -4.2291    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5609   -4.6422    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6459   -5.4587    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4528   -5.6309    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8659   -4.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3143   -4.3033    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0246   -7.1233    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8533   -6.2944    0.0000 N   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 11 12  2  0     0  0
 12 13  1  0     0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1 19  1  0     0  0
 20 25  1  0     0  0
 24 26  1  0     0  0
 17 27  2  0     0  0
 17 28  2  0     0  0
 18 29  1  0     0  0
  1  2  2  0     0  0
 29 30  1  0     0  0
  2  3  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  3  6  2  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 31  1  0     0  0
  5 10  1  0     0  0
  3 36  1  0     0  0
  6  7  1  0     0  0
  8 37  1  0     0  0
 37 11  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.88605664769316

><pIC50 value against TTDS00350>
8.30102999566398

$$$$

  SciTegic12131016252D

 24 28  0  0  0  0            999 V2000
   16.9926  -24.6660    0.0000 N   0  0
   16.9915  -25.4934    0.0000 C   0  0
   17.7064  -25.9063    0.0000 N   0  0
   17.7046  -24.2531    0.0000 C   0  0
   18.4201  -24.6623    0.0000 C   0  0
   18.4203  -25.4935    0.0000 C   0  0
   19.2129  -25.7479    0.0000 N   0  0
   19.6993  -25.0775    0.0000 N   0  0
   19.2105  -24.4052    0.0000 C   0  0
   19.6207  -23.6920    0.0000 C   0  0
   20.4469  -23.6917    0.0000 C   0  0
   19.6146  -22.2667    0.0000 C   0  0
   19.2072  -22.9818    0.0000 C   0  0
   17.7021  -23.4280    0.0000 N   0  0
   20.4442  -22.2634    0.0000 C   0  0
   20.8545  -22.9782    0.0000 C   0  0
   21.6612  -22.8088    0.0000 C   0  0
   21.7493  -21.9892    0.0000 C   0  0
   20.9971  -21.6522    0.0000 N   0  0
   19.4724  -26.5341    0.0000 C   0  0
   18.9890  -27.2026    0.0000 C   0  0
   19.4753  -27.8692    0.0000 C   0  0
   20.2595  -27.6126    0.0000 C   0  0
   20.2577  -26.7875    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
 15 16  2  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  1  0
 20 21  1  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 16  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 20  1  0
  7 20  1  0
M  END

><pIC50 value against TTDS00247>
8.09691001300806

><pIC50 value against TTDS00350>
6.63078414258986

$$$$

  SciTegic12131016252D

 20 22  0  0  0  0            999 V2000
   -5.8594  -11.3075    0.0000 N   0  0
   -5.8605  -12.1348    0.0000 C   0  0
   -5.1457  -12.5476    0.0000 N   0  0
   -5.1475  -10.8947    0.0000 C   0  0
   -4.4322  -11.3039    0.0000 C   0  0
   -4.4320  -12.1348    0.0000 C   0  0
   -3.6415  -12.3906    0.0000 N   0  0
   -3.1533  -11.7189    0.0000 N   0  0
   -3.6419  -11.0469    0.0000 C   0  0
   -3.2319  -10.3337    0.0000 C   0  0
   -2.4058  -10.3334    0.0000 C   0  0
   -1.9949   -9.6191    0.0000 C   0  0
   -2.4087   -8.9045    0.0000 C   0  0
   -3.2380   -8.9087    0.0000 C   0  0
   -3.6452   -9.6237    0.0000 C   0  0
   -5.1500  -10.0698    0.0000 N   0  0
   -3.2411  -13.1118    0.0000 C   0  0
   -1.1699   -9.6179    0.0000 O   0  0
   -1.9986   -8.1887    0.0000 O   0  0
   -1.1737   -8.1860    0.0000 C   0  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 12 18  1  0
  8  9  2  0
 13 19  1  0
  9  5  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00247>
6.29242982390206

><pIC50 value against TTDS00350>
6.27572413039921

$$$$

  SciTegic01311317052D

 30 33  0  0  0  0            999 V2000
   22.8370    0.1055    0.0000 N   0  0
   22.8356   -0.7221    0.0000 C   0  0
   23.5486   -1.1351    0.0000 N   0  0
   23.5467    0.5182    0.0000 C   0  0
   22.1206   -1.1336    0.0000 S   0  0
   23.5427    1.3432    0.0000 N   0  0
   25.0556   -0.9773    0.0000 N   0  0
   25.5435   -0.3050    0.0000 N   0  0
   25.0546    0.3667    0.0000 C   0  0
   24.2647    0.1094    0.0000 C   0  0
   24.2653   -0.7213    0.0000 C   0  0
   25.4601   -1.6866    0.0000 C   0  0
   26.2851   -1.6910    0.0000 C   0  0
   26.7013   -0.9787    0.0000 C   0  0
   26.6938   -2.4077    0.0000 Cl  0  0
   27.5252   -0.9850    0.0000 C   0  0
   27.9413   -0.2736    0.0000 C   0  0
   27.5326    0.4440    0.0000 C   0  0
   26.7033    0.4457    0.0000 C   0  0
   26.2908   -0.2663    0.0000 C   0  0
   21.4068   -0.7201    0.0000 C   0  0
   22.8264    1.7524    0.0000 C   0  0
   22.8225    2.5774    0.0000 C   0  0
   22.1061    2.9865    0.0000 C   0  0
   22.1060    3.8110    0.0000 C   0  0
   21.3905    4.2201    0.0000 C   0  0
   20.6769    3.8042    0.0000 C   0  0
   20.6834    2.9749    0.0000 C   0  0
   21.3995    2.5696    0.0000 C   0  0
   21.4070    1.7446    0.0000 Cl  0  0
 10 11  1  0
 13 15  1  0
  3 11  2  0
 14 16  2  0
  1  2  2  0
 16 17  1  0
  8  9  2  0
 17 18  2  0
 10  4  2  0
 18 19  1  0
  4  1  1  0
 19 20  2  0
 20 14  1  0
  5 21  1  0
  7  8  1  0
  6 22  1  0
  9 10  1  0
 22 23  1  0
 11  7  1  0
 23 24  1  0
  2  5  1  0
 24 25  2  0
  7 12  1  0
 25 26  1  0
  2  3  1  0
 26 27  2  0
 12 13  1  0
 27 28  1  0
  4  6  1  0
 28 29  2  0
 29 24  1  0
 13 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00247>
5.39794000867204

><pIC50 value against TTDS00350>
6.49485002168009

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
   14.1777  -18.9916    0.0000 N   0  0
   14.1766  -19.8190    0.0000 C   0  0
   14.8914  -20.2319    0.0000 N   0  0
   14.8896  -18.5789    0.0000 C   0  0
   15.6050  -18.9880    0.0000 C   0  0
   15.6052  -19.8190    0.0000 C   0  0
   16.3977  -20.0734    0.0000 N   0  0
   16.8840  -19.4031    0.0000 N   0  0
   16.3953  -18.7310    0.0000 C   0  0
   16.8054  -18.0178    0.0000 C   0  0
   17.6315  -18.0176    0.0000 C   0  0
   16.7993  -16.5928    0.0000 C   0  0
   16.3920  -17.3078    0.0000 C   0  0
   14.8871  -17.7539    0.0000 N   0  0
   17.6273  -16.5880    0.0000 C   0  0
   18.0391  -17.3042    0.0000 C   0  0
   18.8634  -17.3046    0.0000 N   0  0
   19.2767  -16.5896    0.0000 C   0  0
   18.8599  -15.8728    0.0000 C   0  0
   18.0370  -15.8759    0.0000 C   0  0
   16.8191  -20.7827    0.0000 C   0  0
   16.4156  -21.5022    0.0000 C   0  0
   17.6440  -20.7723    0.0000 C   0  0
   20.1017  -16.5886    0.0000 C   0  0
 15 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  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
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  7 21  1  0
  5  6  1  0
 21 22  1  0
 10 11  2  0
 21 23  1  0
 11 16  1  0
 18 24  1  0
M  END

><pIC50 value against TTDS00247>
6.25963731050576

><pIC50 value against TTDS00350>
5.36653154442041

$$$$

  CDK    9/16/09,9:59

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.0541   -9.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299   -9.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275   -9.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6496   -8.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801   -8.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0796   -8.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6892  -12.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701  -13.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454  -13.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9876  -11.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624  -12.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374  -13.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438  -13.2366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9787  -12.5541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4845  -11.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287  -13.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386  -14.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0235  -15.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2636  -14.6686    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364  -16.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220  -16.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1961  -16.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136  -16.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032  -15.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3746  -13.4744    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0987  -13.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073  -10.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9021   -9.6686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2200  -17.5141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102  -10.9633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9 12  2  0  0  0  0 
 11 10  2  0  0  0  0 
 10  7  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 11  1  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 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 
 23 24  2  0  0  0  0 
 24 18  1  0  0  0  0 
  8 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 27  2  1  0  0  0  0 
  3 28  1  0  0  0  0 
  1  2  2  0  0  0  0 
 22 29  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 30  1  0  0  0  0 
 30 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.52287874528034

><pIC50 value against TTDS00350>
6.46852108295774

$$$$

          11280715392D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    9.8542   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417   -1.0042    0.0000 N   0  0  3  0  0  0           0  0  0
    9.8542    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1292   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -1.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    9.1417   -1.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1417    0.4875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6875   -2.8750    0.0000 N   0  0  3  0  0  0           0  0  0
    8.4375    0.0708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6875   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4375   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4167   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2667   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7042    1.2833    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3542   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9042   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -4.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1417    1.3125    0.0000 N   0  0  0  0  0  0           0  0  0
   11.9625    2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9375   -4.6625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.3500    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7875    2.0625    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6000    2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4042    2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8500   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0000    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10 12  1  0     0  0
 11 13  1  0     0  0
 12  6  1  0     0  0
 13  7  2  0     0  0
 14  6  1  0     0  0
 15 17  1  0     0  0
 16  9  2  0     0  0
 17 10  1  0     0  0
 18 14  1  0     0  0
 19 15  2  0     0  0
 20  8  1  0     0  0
 21 16  1  0     0  0
 22 15  1  0     0  0
 23  9  1  0     0  0
 24 21  1  0     0  0
 25 23  2  0     0  0
 26 25  1  0     0  0
 27 22  1  0     0  0
 28 24  1  0     0  0
  4  5  2  0     0  0
 11  8  2  0     0  0
 10 18  1  0     0  0
 26 21  2  0     0  0
M  END

><pIC50 value against TTDS00247>
7.30102999566398

><pIC50 value against TTDS00350>
6.22914798835786

$$$$

  SciTegic12131016252D

 22 25  0  0  0  0            999 V2000
   14.0152  -18.3583    0.0000 N   0  0
   14.0141  -19.1857    0.0000 C   0  0
   14.7289  -19.5985    0.0000 N   0  0
   14.7271  -17.9455    0.0000 C   0  0
   15.4425  -18.3547    0.0000 C   0  0
   15.4427  -19.1857    0.0000 C   0  0
   16.2332  -19.4423    0.0000 N   0  0
   16.7215  -18.7698    0.0000 N   0  0
   16.2328  -18.0977    0.0000 C   0  0
   16.6429  -17.3845    0.0000 C   0  0
   17.4690  -17.3842    0.0000 C   0  0
   17.8800  -16.6698    0.0000 C   0  0
   17.4661  -15.9552    0.0000 C   0  0
   16.6368  -15.9594    0.0000 C   0  0
   16.2295  -16.6744    0.0000 C   0  0
   14.7246  -17.1205    0.0000 N   0  0
   17.8763  -15.2393    0.0000 F   0  0
   18.7050  -16.6686    0.0000 O   0  0
   16.4884  -20.2246    0.0000 C   0  0
   16.1141  -20.9598    0.0000 C   0  0
   16.8493  -21.3341    0.0000 N   0  0
   17.2236  -20.5989    0.0000 C   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 20 21  1  0
 21 22  1  0
 22 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
7.76955107862173

><pIC50 value against TTDS00350>
6.53313237964589

$$$$

  SciTegic04151115542D

 29 32  0  0  0  0            999 V2000
   -2.9120  -21.7064    0.0000 N   0  0
   -2.9132  -22.5340    0.0000 C   0  0
   -2.2003  -22.9468    0.0000 N   0  0
   -2.2023  -21.2936    0.0000 C   0  0
   -1.4841  -21.7024    0.0000 C   0  0
   -1.4836  -22.5294    0.0000 C   0  0
   -0.6968  -22.7845    0.0000 N   0  0
   -0.2111  -22.1150    0.0000 N   0  0
   -0.6977  -21.4463    0.0000 C   0  0
   -2.2061  -20.4686    0.0000 N   0  0
   -0.2934  -23.4939    0.0000 C   0  0
    0.5316  -23.4992    0.0000 C   0  0
    0.9395  -24.2163    0.0000 Cl  0  0
    0.9487  -22.7874    0.0000 C   0  0
    1.7712  -22.7956    0.0000 C   0  0
    2.1882  -22.0846    0.0000 C   0  0
    1.7803  -21.3665    0.0000 C   0  0
    0.9510  -21.3638    0.0000 C   0  0
    0.5378  -22.0753    0.0000 C   0  0
   -2.9224  -20.0595    0.0000 C   0  0
   -2.9264  -19.2345    0.0000 C   0  0
   -2.2148  -18.8201    0.0000 C   0  0
   -2.2183  -17.9959    0.0000 C   0  0
   -2.9353  -17.5859    0.0000 C   0  0
   -3.6502  -18.0062    0.0000 C   0  0
   -3.6432  -18.8290    0.0000 C   0  0
   -4.3680  -17.5996    0.0000 Br  0  0
   -3.6283  -22.9454    0.0000 S   0  0
   -4.3422  -22.5319    0.0000 C   0  0
 12 14  1  0
  1  2  2  0
 14 15  2  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
  2 28  1  0
  4  1  1  0
 28 29  1  0
  4 10  1  0
 10 20  1  0
  5  6  1  0
 20 21  1  0
  7 11  1  0
 21 22  2  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 12 13  1  0
 25 26  2  0
 26 21  1  0
  3  6  2  0
 25 27  1  0
M  END

><pIC50 value against TTDS00247>
5.75448733218585

><pIC50 value against TTDS00350>
7.19382002601611

$$$$

  CDK    9/16/09,10:7

 21 24  0  0  0  0  0  0  0  0999 V2000
    5.1141    0.2334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8246   -1.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8227    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5397    0.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5402   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3299   -0.8489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8175   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5805    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875    1.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6416    2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0898    2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2806    2.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    1.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188    1.4691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   -1.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3428    3.6248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -2.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9437   -2.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3185   -2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 13 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8

><pIC50 value against TTDS00350>
7.07058107428571

$$$$

          11280715012D 1   1.00000     0.00000     0

 55 55  0     1  0            999 V2000
    8.1250   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -9.0500    0.0000 P   0  0  3  0  0  0           0  0  0
    6.6917   -4.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9792   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    8.8375   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -4.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5542   -4.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9792   -4.7042    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2667   -4.2875    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2667   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -4.7250    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1250   -4.3042    0.0000 C   0  0  1  0  0  0           0  0  0
    9.5542   -4.7167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4500   -4.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -8.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -6.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -8.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292   -5.5500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9792   -3.4875    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7000   -3.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8292   -5.5417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9750   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2625   -3.4792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1625   -4.2750    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9792   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1375   -1.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5500   -7.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5625   -5.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -9.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1542   -9.8875    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4042   -3.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8417   -6.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2667   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792   -7.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9792   -4.7125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -1.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5542   -7.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1250   -7.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9542   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -7.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4583   -5.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -3.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6750   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 18  1  0     0  0
  3  7  1  0     0  0
  4  3  1  0     0  0
  5  9  1  0     0  0
  6 10  1  0     0  0
  7  1  1  0     0  0
  8  1  1  0     0  0
  9 15  1  0     0  0
 10 14  1  0     0  0
 11  5  1  0     0  0
 12 11  1  0     0  0
 13 16  1  0     0  0
 14  4  1  0     0  0
 15  6  1  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 42  1  0     0  0
 19 40  1  0     0  0
 20 41  1  0     0  0
 21 39  1  0     0  0
 22  2  2  0     0  0
 23  1  2  0     0  0
 24  4  2  0     0  0
 25  5  2  0     0  0
 26  6  2  0     0  0
 11 27  1  6     0  0
 28 13  2  0     0  0
 29 17  2  0     0  0
 30 20  2  0     0  0
 31 19  2  0     0  0
 32 21  2  0     0  0
 15 33  1  1     0  0
 14 34  1  6     0  0
 16 35  1  6     0  0
 36  2  1  0     0  0
 37  2  1  0     0  0
  7 38  1  1     0  0
 39 34  1  0     0  0
 40 33  1  0     0  0
 41 35  1  0     0  0
 42 50  2  0     0  0
 43 27  1  0     0  0
 44 13  1  0     0  0
 45 19  1  0     0  0
 46 20  1  0     0  0
 47 21  1  0     0  0
 48 43  1  0     0  0
 49 43  2  0     0  0
 50 49  1  0     0  0
 51 48  2  0     0  0
 52 17  1  0     0  0
 38 53  1  6     0  0
 54 38  1  0     0  0
 55 53  1  0     0  0
 51 42  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00350>
5.10237290870956

$$$$

  CDK    9/16/09,9:50

 35 39  0  0  0  0  0  0  0  0999 V2000
   -2.9500  -18.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9500  -19.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380  -20.0333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380  -18.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260  -18.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260  -19.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7404  -19.8814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548  -19.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7403  -18.5448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4855  -20.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214  -20.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763  -21.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2380  -17.5583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214  -22.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2757  -23.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0834  -23.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235  -17.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102  -17.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0963  -17.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0958  -16.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153  -15.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263  -16.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181  -15.9114    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292  -15.4917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345  -16.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011  -15.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792  -21.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393  -22.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851  -22.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270  -21.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6639  -20.0385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198  -19.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9710  -20.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574  -21.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7507  -20.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 27 12  1  0  0  0  0 
  6  7  1  0  0  0  0 
 13 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 
  5  4  2  0  0  0  0 
 20 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 20 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 23 24  2  0  0  0  0 
 23 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 23 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  1  2  2  0  0  0  0 
  4 13  1  0  0  0  0 
  1  4  1  0  0  0  0 
 14 29  1  0  0  0  0 
 12 14  2  0  0  0  0 
 27 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  2 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  6  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 28  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
 34 35  1  0  0  0  0 
 35 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.88941028970075

><pIC50 value against TTDS00350>
7.4907974776689

$$$$

          01230816042D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    6.6986  -12.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6974  -13.3357    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4122  -13.7485    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4104  -12.0955    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1258  -12.5047    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292  -13.3377    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8484  -13.7490    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5688  -13.3318    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5654  -12.4988    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8416  -12.0829    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2844  -13.7424    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9977  -13.3279    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7094  -13.7416    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4222  -13.3279    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4204  -12.5020    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6998  -12.0916    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9899  -12.5077    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1332  -12.0866    0.0000 O   0  0  0  0  0  0           0  0  0
   13.8494  -12.4962    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5622  -12.0808    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2783  -12.4904    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3661  -13.3070    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1737  -13.4753    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5834  -12.7591    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0288  -12.1484    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9861  -12.0961    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9872  -11.2700    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2735  -10.8578    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5582  -11.2705    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5610  -12.0998    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2753  -12.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4108  -14.5735    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7020  -10.8581    0.0000 Cl  0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  4  1  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5 10  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
  9 10  2  0     0  0
  5  6  1  0     0  0
  8 11  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  1  0     0  0
 11 12  1  0     0  0
  2  3  1  0     0  0
 26 27  2  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  1  2  2  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  1 26  1  0     0  0
 14 15  2  0     0  0
  3 32  1  0     0  0
  5  4  2  0     0  0
 27 33  1  0     0  0
M  END

><pIC50 value against TTDS00247>
7.45593195564972

><pIC50 value against TTDS00350>
7.3767507096021

$$$$

  CDK    9/16/09,10:7

 23 26  0  0  0  0  0  0  0  0999 V2000
   10.7601  -26.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7589  -27.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4703  -27.9065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4683  -26.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1850  -26.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1855  -27.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9749  -27.7504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4623  -27.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741  -26.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2254  -25.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0319  -25.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2859  -24.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7344  -24.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9257  -24.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6754  -25.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4644  -25.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2300  -28.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7474  -29.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2326  -29.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0176  -29.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0175  -28.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0911  -24.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6420  -25.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  9 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
  4 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  1  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 17  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
8.7

><pIC50 value against TTDS00350>
6.76955107862173

$$$$

  CDK    9/16/09,9:59

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.4100    0.1862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910   -0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663   -1.0363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7084    0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9833    0.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -0.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -0.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -1.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9844   -2.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2572   -4.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0831   -4.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4928   -3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -2.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955   -1.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310    1.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    1.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -1.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381    3.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  5  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  2  0  0  0  0 
  9  5  1  0  0  0  0 
  7 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 12  1  0  0  0  0 
  2 19  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4 21  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  3  6  2  0  0  0  0 
 19 24  1  0  0  0  0 
  5  4  2  0  0  0  0 
 23 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.38721614328026

><pIC50 value against TTDS00350>
6.49485002168009

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    6.0902  -18.9166    0.0000 N   0  0
    6.0891  -19.7440    0.0000 C   0  0
    6.8039  -20.1569    0.0000 N   0  0
    6.8021  -18.5039    0.0000 C   0  0
    7.5175  -18.9130    0.0000 C   0  0
    7.5177  -19.7440    0.0000 C   0  0
    8.3082  -19.9999    0.0000 N   0  0
    8.7965  -19.3281    0.0000 N   0  0
    8.3078  -18.6560    0.0000 C   0  0
    8.7179  -17.9428    0.0000 C   0  0
    9.5440  -17.9426    0.0000 C   0  0
    9.9550  -17.2281    0.0000 C   0  0
    9.5411  -16.5135    0.0000 C   0  0
    8.7118  -16.5178    0.0000 C   0  0
    8.3045  -17.2328    0.0000 C   0  0
    6.7996  -17.6789    0.0000 N   0  0
    9.9513  -15.7977    0.0000 Cl  0  0
   10.7800  -17.2269    0.0000 O   0  0
    8.5651  -20.7840    0.0000 C   0  0  2  0  0  0
    8.0805  -21.4517    0.0000 C   0  0
    8.5658  -22.1189    0.0000 C   0  0
    9.3503  -21.8636    0.0000 O   0  0
    9.3498  -21.0386    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
 19  7  1  1
M  END

><pIC50 value against TTDS00247>
8.15490195998574

><pIC50 value against TTDS00350>
7.76955107862173

$$$$

  CDK    9/16/09,9:59

 26 28  0  0  0  0  0  0  0  0999 V2000
   -2.6257   -6.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6067   -7.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -7.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9241   -5.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1990   -6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -7.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3804   -7.2926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0848   -6.6100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4210   -5.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -8.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752   -8.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0400   -9.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -8.7245    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729  -10.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415  -10.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8674  -10.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771  -10.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -9.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -7.5304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0352   -7.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9467   -5.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438   -4.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5183   -4.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1846   -4.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101   -4.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834  -11.5700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 16 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.29929628285498

><pIC50 value against TTDS00350>
6.95860731484177

$$$$

  CDK    9/16/09,9:59

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.9035  -12.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9225  -12.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6472  -13.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6050  -11.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3302  -12.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3552  -12.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1488  -13.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6140  -12.4934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1081  -11.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5639  -13.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540  -14.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5691  -15.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290  -14.6078    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.1563  -16.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5707  -16.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3966  -16.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8063  -16.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3895  -15.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2180  -13.4137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4940  -13.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5824  -10.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2853  -10.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8569  -10.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8343   -9.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2627   -9.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 12 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  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 
 18 12  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  1  0  0  0  0 
  9  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
  4 21  1  0  0  0  0 
  7 10  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
 22 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00350>
6.39794000867204

$$$$

  SciTegic01161211242D

 33 36  0  0  0  0            999 V2000
    3.1402   -7.7667    0.0000 C   0  0
    3.1391   -8.5940    0.0000 C   0  0
    3.8539   -9.0069    0.0000 C   0  0
    4.5703   -8.5936    0.0000 C   0  0
    4.5675   -7.7630    0.0000 C   0  0
    3.8521   -7.3539    0.0000 C   0  0
    5.2855   -9.0049    0.0000 N   0  0
    5.9993   -8.5913    0.0000 C   0  0
    6.7110   -9.0031    0.0000 N   0  0
    6.7034   -7.3531    0.0000 C   0  0
    5.9930   -7.7684    0.0000 N   0  0
    7.4235   -7.7643    0.0000 C   0  0
    7.4224   -8.5899    0.0000 C   0  0
    8.1357   -9.0018    0.0000 N   0  0
    8.8505   -8.5893    0.0000 C   0  0
    8.8476   -7.7606    0.0000 C   0  0
    8.1338   -7.3524    0.0000 C   0  0
    8.1355   -9.8268    0.0000 C   0  0
    9.5657   -9.0006    0.0000 O   0  0
    9.5555   -7.3467    0.0000 C   0  0
   10.2719   -7.7581    0.0000 C   0  0
   10.9843   -7.3436    0.0000 C   0  0
   10.9815   -6.5177    0.0000 C   0  0
   10.2605   -6.1081    0.0000 C   0  0
    9.5510   -6.5250    0.0000 C   0  0
    8.8339   -6.1173    0.0000 Cl  0  0
   10.2742   -8.5831    0.0000 Cl  0  0
    2.4257   -7.3543    0.0000 N   0  0
    1.7113   -7.7670    0.0000 C   0  0
    0.9967   -7.3547    0.0000 C   0  0
    0.2824   -7.7673    0.0000 C   0  0
   -0.4322   -7.3550    0.0000 O   0  0
    0.9965   -6.5297    0.0000 O   0  0
 16 17  2  0
 17 12  1  0
 14 18  1  0
  8  9  1  0
 15 19  2  0
  9 13  2  0
  4  5  1  0
 20 21  2  0
 12 10  2  0
 21 22  1  0
  2  3  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11  8  2  0
 24 25  2  0
 25 20  1  0
 16 20  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 21 27  1  0
 12 13  1  0
  1 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  4  7  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 15 16  1  0
 31 32  1  0
  7  8  1  0
 30 33  1  0
M  END

><pIC50 value against TTDS00247>
7.42021640338319

><pIC50 value against TTDS00350>
8.63827216398241

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    0.1862   -8.2367    0.0000 N   0  0
    0.1850   -9.0645    0.0000 C   0  0
    0.9001   -9.4775    0.0000 N   0  0
    0.8983   -7.8238    0.0000 C   0  0
    1.6140   -8.2331    0.0000 C   0  0
    1.6143   -9.0645    0.0000 C   0  0
    2.4070   -9.3190    0.0000 N   0  0
    2.8936   -8.6484    0.0000 N   0  0
    2.4046   -7.9760    0.0000 C   0  0
    2.8149   -7.2625    0.0000 C   0  0
    3.6414   -7.2622    0.0000 C   0  0
    2.8089   -5.8368    0.0000 C   0  0
    2.4014   -6.5521    0.0000 C   0  0
    0.8959   -6.9984    0.0000 N   0  0
    2.8286  -10.0285    0.0000 C   0  0
    2.4249  -10.7484    0.0000 C   0  0
    3.6539  -10.0182    0.0000 C   0  0
    3.6386   -5.8335    0.0000 C   0  0
    4.0492   -6.5485    0.0000 C   0  0
    4.8560   -6.3791    0.0000 N   0  0
    4.9443   -5.5593    0.0000 N   0  0
    4.1918   -5.2223    0.0000 C   0  0
    4.0222   -4.4145    0.0000 N   0  0
 11 19  1  0
 18 12  1  0
  2  3  1  0
 12 13  2  0
 13 10  1  0
  9 10  1  0
  3  6  2  0
  4 14  1  0
  1  2  2  0
  7 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 15 17  1  0
 18 19  2  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 18  1  0
 10 11  2  0
 22 23  1  0
M  END

><pIC50 value against TTDS00247>
7.23657200643706

><pIC50 value against TTDS00350>
6.48545224733971

$$$$

  SciTegic12131016252D

 23 26  0  0  0  0            999 V2000
    1.5319    0.7417    0.0000 N   0  0
    1.5307   -0.0857    0.0000 C   0  0
    2.2456   -0.4985    0.0000 N   0  0
    2.2438    1.1545    0.0000 C   0  0
    2.9591    0.7453    0.0000 C   0  0
    2.9594   -0.0857    0.0000 C   0  0
    3.7499   -0.3423    0.0000 N   0  0
    4.2382    0.3302    0.0000 N   0  0
    3.7494    1.0023    0.0000 C   0  0
    4.1596    1.7155    0.0000 C   0  0
    4.9857    1.7158    0.0000 C   0  0
    5.3967    2.4302    0.0000 C   0  0
    4.9828    3.1448    0.0000 C   0  0
    4.1535    3.1406    0.0000 C   0  0
    3.7462    2.4256    0.0000 C   0  0
    2.2413    1.9795    0.0000 N   0  0
    6.2217    2.4314    0.0000 O   0  0
    3.7371    3.8528    0.0000 F   0  0
    4.0072   -1.1273    0.0000 C   0  0
    3.5225   -1.7948    0.0000 C   0  0
    4.0076   -2.4622    0.0000 C   0  0
    4.7922   -2.2070    0.0000 C   0  0
    4.7918   -1.3820    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 14 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
M  END

><pIC50 value against TTDS00247>
8.30102999566398

><pIC50 value against TTDS00350>
7.61978875828839

$$$$

  CDK    9/16/09,9:59

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.6177  -18.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3419  -19.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0443  -18.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0222  -17.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2916  -17.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5922  -17.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9826  -21.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0017  -22.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264  -22.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842  -21.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4094  -21.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4344  -22.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2280  -22.5801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6931  -21.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1873  -21.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6431  -23.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2332  -24.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6483  -24.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4082  -24.0120    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.2354  -25.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6498  -26.1477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4757  -26.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854  -25.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4686  -24.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2971  -22.8179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731  -22.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616  -20.3067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3645  -19.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2661  -16.5763    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8918  -26.8575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 13 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
  9 12  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
 11 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  7  1  0  0  0  0 
 21 22  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 18  1  0  0  0  0 
  5  6  2  0  0  0  0 
  8 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 27  1  0  0  0  0 
  3  4  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28  2  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 22 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
6.50863830616573

><pIC50 value against TTDS00350>
6.65757731917779

$$$$

  SciTegic12131016252D

 24 27  0  0  0  0            999 V2000
    0.2777  -24.3416    0.0000 N   0  0
    0.2766  -25.1690    0.0000 C   0  0
    0.9914  -25.5819    0.0000 N   0  0
    0.9896  -23.9289    0.0000 C   0  0
    1.7050  -24.3380    0.0000 C   0  0
    1.7052  -25.1690    0.0000 C   0  0
    2.4957  -25.4256    0.0000 N   0  0
    2.9840  -24.7531    0.0000 N   0  0
    2.4953  -24.0810    0.0000 C   0  0
    2.9054  -23.3678    0.0000 C   0  0
    3.7315  -23.3676    0.0000 C   0  0
    4.1425  -22.6531    0.0000 C   0  0
    3.7286  -21.9385    0.0000 C   0  0
    2.8993  -21.9428    0.0000 C   0  0
    2.4920  -22.6578    0.0000 C   0  0
    0.9871  -23.1039    0.0000 N   0  0
    4.1388  -21.2227    0.0000 F   0  0
    4.9675  -22.6519    0.0000 O   0  0
    2.7503  -26.2143    0.0000 C   0  0
    2.2656  -26.8819    0.0000 C   0  0
    2.7507  -27.5492    0.0000 C   0  0
    3.5353  -27.2940    0.0000 C   0  0
    3.5350  -26.4691    0.0000 C   0  0
    4.2029  -27.7787    0.0000 C   0  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 13 17  1  0
  7  8  1  0
 12 18  1  0
 19 20  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 19  1  0
  7 19  1  0
 22 24  1  0
M  END

><pIC50 value against TTDS00247>
9

><pIC50 value against TTDS00350>
8.19382002601611

$$$$

  SciTegic12131016252D

 22 24  0  0  0  0            999 V2000
    8.5152  -18.7458    0.0000 N   0  0
    8.5141  -19.5732    0.0000 C   0  0
    9.2289  -19.9860    0.0000 N   0  0
    9.2271  -18.3330    0.0000 C   0  0
    9.9425  -18.7422    0.0000 C   0  0
    9.9427  -19.5732    0.0000 C   0  0
   10.7340  -19.8281    0.0000 N   0  0
   11.2215  -19.1573    0.0000 N   0  0
   10.7328  -18.4852    0.0000 C   0  0
   11.1429  -17.7720    0.0000 C   0  0
   11.9690  -17.7717    0.0000 C   0  0
   12.3800  -17.0573    0.0000 C   0  0
   11.9661  -16.3427    0.0000 C   0  0
   11.1368  -16.3469    0.0000 C   0  0
   10.7295  -17.0619    0.0000 C   0  0
    9.2246  -17.5080    0.0000 N   0  0
   11.1454  -20.5432    0.0000 C   0  0
   10.7318  -21.2570    0.0000 C   0  0
   11.9704  -20.5445    0.0000 C   0  0
   12.3763  -15.6268    0.0000 C   0  0
   13.2012  -15.6241    0.0000 C   0  0
   11.9614  -14.9137    0.0000 O   0  0
 10 11  2  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
  7 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  1  0
  9  5  1  0
 13 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
 20 22  2  0
M  END

><pIC50 value against TTDS00247>
5.67778070526608

><pIC50 value against TTDS00350>
5.69897000433602

$$$$

  SciTegic08041117222D

 34 38  0  0  0  0            999 V2000
   14.2389   -0.8295    0.0000 C   0  0
   14.9499   -0.4160    0.0000 C   0  0
   14.9440    0.4046    0.0000 C   0  0
   14.2285    0.8086    0.0000 C   0  0
   13.5174    0.3903    0.0000 C   0  0
   13.5268   -0.4290    0.0000 C   0  0
   12.1105   -2.0822    0.0000 N   0  0
   12.1094   -2.9100    0.0000 C   0  0
   12.8209   -3.3210    0.0000 N   0  0
   12.8192   -1.6672    0.0000 C   0  0
   13.5354   -2.0786    0.0000 C   0  0
   13.5357   -2.9100    0.0000 C   0  0
   14.3268   -3.1646    0.0000 N   0  0
   14.8170   -2.4918    0.0000 N   0  0
   14.3263   -1.8228    0.0000 C   0  0
   12.8167   -0.8417    0.0000 N   0  0
   14.7558   -3.8716    0.0000 C   0  0
   15.5811   -3.8551    0.0000 C   0  0
   15.9774   -3.1316    0.0000 C   0  0
   16.8064   -3.1186    0.0000 C   0  0
   16.7813   -1.6897    0.0000 C   0  0
   15.9551   -1.7042    0.0000 C   0  0
   17.2068   -2.3992    0.0000 C   0  0
   15.5543   -2.4282    0.0000 C   0  0
   11.3936   -3.3201    0.0000 S   0  0
   16.0058   -4.5622    0.0000 Cl  0  0
   10.6785   -2.9089    0.0000 C   0  0
    9.9628   -3.3190    0.0000 C   0  0
    9.2477   -2.9078    0.0000 N   0  0
    9.2480   -2.0814    0.0000 C   0  0
    7.8189   -2.0769    0.0000 O   0  0
    7.8163   -2.9033    0.0000 C   0  0
    8.5370   -1.6662    0.0000 C   0  0
    8.5318   -3.3190    0.0000 C   0  0
 13 17  1  0
  8  9  1  0
 17 18  1  0
  9 12  2  0
 18 19  1  0
 19 20  2  0
  4  5  1  0
 21 22  1  0
 11 10  2  0
 10  7  1  0
 11 12  1  0
  2  3  1  0
 19 24  1  0
 20 23  1  0
 23 21  2  0
 22 24  2  0
  5  6  2  0
  8 25  1  0
  6  1  1  0
 18 26  1  0
  1  2  2  0
 25 27  1  0
  3  4  2  0
 27 28  1  0
 12 13  1  0
 28 29  1  0
 29 30  1  0
 13 14  1  0
 31 32  1  0
 14 15  2  0
 15 11  1  0
  7  8  2  0
 10 16  1  0
 29 34  1  0
 30 33  1  0
 33 31  1  0
 32 34  1  0
 16  6  1  0
M  END

><pIC50 value against TTDS00247>
6.67778070526608

><pIC50 value against TTDS00350>
6.82390874094432

$$$$

  SciTegic01161211232D

 43 48  0  0  0  0            999 V2000
   10.7997    0.5931    0.0000 C   0  0
   11.5162    1.0065    0.0000 C   0  0
   11.5133    1.8370    0.0000 C   0  0
   10.7979    2.2461    0.0000 C   0  0
   10.0849    1.0060    0.0000 C   0  0
   10.0862    1.8349    0.0000 C   0  0
    9.2982    2.0923    0.0000 N   0  0
    8.8099    1.4224    0.0000 C   0  0
    9.2962    0.7511    0.0000 C   0  0
    7.9849    1.4236    0.0000 O   0  0
    9.0401   -0.0331    0.0000 C   0  0
    8.2532   -0.2796    0.0000 C   0  0
    7.5882    0.2095    0.0000 N   0  0
    6.9157   -0.2685    0.0000 C   0  0
    7.1627   -1.0558    0.0000 C   0  0
    7.9874   -1.0643    0.0000 C   0  0
    6.1338   -0.0054    0.0000 C   0  0
    8.4647   -1.7372    0.0000 C   0  0
    6.7479   -1.7689    0.0000 C   0  0
    5.9229   -1.7663    0.0000 N   0  0
    7.1581   -2.4847    0.0000 O   0  0
    5.4381   -1.1016    0.0000 C   0  0
    4.6527   -1.3540    0.0000 C   0  0
    4.6500   -2.1791    0.0000 C   0  0
    5.4338   -2.4364    0.0000 C   0  0  2  0  0  0
    5.6868   -3.2217    0.0000 C   0  0
    5.1331   -3.8333    0.0000 N   0  0
    4.3168   -3.7500    0.0000 C   0  0
    3.9793   -4.5028    0.0000 C   0  0
    4.5910   -5.0564    0.0000 C   0  0
    5.3064   -4.6457    0.0000 C   0  0
   12.2313    0.5951    0.0000 S   0  0
   12.9451    1.0087    0.0000 C   0  0
   13.6602    0.5973    0.0000 C   0  0
   13.6568   -0.2261    0.0000 C   0  0
   14.3711   -0.6374    0.0000 C   0  0
   15.0859   -0.2237    0.0000 C   0  0
   15.0820    0.6056    0.0000 C   0  0
   14.3671    1.0131    0.0000 C   0  0
   14.3616    1.8381    0.0000 Cl  0  0
   12.9418   -0.6375    0.0000 Cl  0  0
   11.6417    0.0125    0.0000 O   0  0
   12.8125    0.0125    0.0000 O   0  0
  4  6  1  0
 19 21  2  0
 20 22  1  0
  8 10  2  0
  5  6  2  0
  9 11  2  0
  1  2  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 20  1  0
 11 12  1  0
 25 26  1  1
 12 13  1  0
 26 27  1  0
 27 28  1  0
  5  1  1  0
  2  3  1  0
  3  4  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 27  1  0
 13 14  1  0
  2 32  1  0
 14 15  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 16 12  2  0
 34 35  2  0
  6  7  1  0
 35 36  1  0
 14 17  1  0
 36 37  2  0
  7  8  1  0
 37 38  1  0
 16 18  1  0
 38 39  2  0
 39 34  1  0
  8  9  1  0
 39 40  1  0
 15 19  1  0
 35 41  1  0
  9  5  1  0
 32 42  2  0
 19 20  1  0
 32 43  2  0
M  END

><pIC50 value against TTDS00247>
5.22184874961636

><pIC50 value against TTDS00350>
5.85387196432176

$$$$

  SciTegic01091216402D

 29 32  0  0  0  0            999 V2000
   -4.6973  -13.3000    0.0000 N   0  0
   -4.6984  -14.1273    0.0000 C   0  0
   -3.9836  -14.5402    0.0000 N   0  0
   -3.9854  -12.8872    0.0000 C   0  0
   -3.2700  -13.2963    0.0000 C   0  0
   -3.2698  -14.1228    0.0000 C   0  0
   -2.4831  -14.3771    0.0000 N   0  0
   -1.9980  -13.7091    0.0000 N   0  0
   -2.4841  -13.0408    0.0000 C   0  0
   -3.9879  -12.0622    0.0000 N   0  0
   -3.2746  -11.6476    0.0000 C   0  0
   -2.0708  -15.0917    0.0000 C   0  0
   -1.2458  -15.0919    0.0000 C   0  0
   -0.8335  -15.8065    0.0000 C   0  0
   -0.8331  -14.3775    0.0000 C   0  0
   -0.0109  -14.3817    0.0000 C   0  0
    0.4017  -13.6682    0.0000 C   0  0
   -0.0107  -12.9527    0.0000 C   0  0
   -0.8399  -12.9551    0.0000 C   0  0
   -1.2488  -13.6692    0.0000 C   0  0
   -5.4132  -14.5393    0.0000 S   0  0
   -6.1310  -14.1262    0.0000 C   0  0
   -3.2771  -10.8226    0.0000 C   0  0
   -2.5620  -10.4125    0.0000 C   0  0
   -2.5641   -9.5882    0.0000 C   0  0
   -3.2804   -9.1770    0.0000 C   0  0
   -3.9959   -9.5961    0.0000 C   0  0
   -3.9903  -10.4190    0.0000 C   0  0
   -4.7016  -10.8370    0.0000 Cl  0  0
 13 14  1  0
  1  2  2  0
 13 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
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 15  1  0
  4  1  1  0
  2 21  1  0
  4 10  1  0
 21 22  1  0
  5  6  1  0
 11 23  1  0
 10 11  1  0
 23 24  2  0
 24 25  1  0
  7 12  1  0
 25 26  2  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  3  6  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00247>
5.69897000433602

><pIC50 value against TTDS00350>
6.11350927482752

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    2.7720   -5.2888    0.0000 C   0  0
    3.4705   -5.7302    0.0000 N   0  0
    4.2005   -5.3460    0.0000 C   0  0
    4.2322   -4.5204    0.0000 C   0  0
    3.5338   -4.0790    0.0000 C   0  0
    2.8037   -4.4632    0.0000 N   0  0
    5.4875   -4.9838    0.0000 N   0  0
    4.9749   -5.6302    0.0000 N   0  0
    5.0257   -4.2976    0.0000 C   0  0
    3.5637   -3.2535    0.0000 N   0  0
    4.2671   -2.8200    0.0000 C   0  0
    4.9907   -3.2112    0.0000 C   0  0
    5.6940   -2.7777    0.0000 C   0  0
    5.6696   -1.9531    0.0000 C   0  0
    4.9418   -1.5620    0.0000 C   0  0
    4.2426   -1.9954    0.0000 C   0  0
    6.4218   -3.1689    0.0000 F   0  0
    5.0090   -6.4538    0.0000 C   0  0
    5.7400   -6.8366    0.0000 C   0  0
    5.7340   -7.6590    0.0000 C   0  0
    5.0139   -8.0668    0.0000 C   0  0
    5.0079   -8.8892    0.0000 C   0  0
    5.7190   -9.3089    0.0000 C   0  0
    6.4361   -8.9062    0.0000 C   0  0
    6.4410   -8.0798    0.0000 C   0  0
    5.7100  -10.1364    0.0000 F   0  0
    6.4356   -6.3918    0.0000 Cl  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  7  9  2  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
 13 17  1  0
 10 11  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 23 26  1  0
 19 20  1  0
 19 27  1  0
  8 18  1  0
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDS00350>
6.15490195998574

$$$$

  SciTegic12131016252D

 25 28  0  0  0  0            999 V2000
    0.9819    0.7042    0.0000 N   0  0
    0.9807   -0.1232    0.0000 C   0  0
    1.6956   -0.5360    0.0000 N   0  0
    1.6937    1.1170    0.0000 C   0  0
    2.4091    0.7078    0.0000 C   0  0
    2.4094   -0.1232    0.0000 C   0  0
    3.1999   -0.3790    0.0000 N   0  0
    3.6882    0.2927    0.0000 N   0  0
    3.1994    0.9648    0.0000 C   0  0
    3.6096    1.6780    0.0000 C   0  0
    4.4357    1.6783    0.0000 C   0  0
    4.8467    2.3927    0.0000 C   0  0
    4.4328    3.1073    0.0000 C   0  0
    3.6035    3.1031    0.0000 C   0  0
    3.1962    2.3881    0.0000 C   0  0
    1.6913    1.9420    0.0000 N   0  0
    5.6717    2.3939    0.0000 O   0  0
    4.8429    3.8232    0.0000 O   0  0
    5.6679    3.8259    0.0000 C   0  0
    6.0853    1.6800    0.0000 C   0  0
    3.4531   -1.1605    0.0000 C   0  0
    2.9685   -1.8282    0.0000 C   0  0
    3.4537   -2.4954    0.0000 C   0  0
    4.2383   -2.2401    0.0000 C   0  0
    4.2378   -1.4151    0.0000 C   0  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5  4  2  0
  4 16  1  0
  6  7  1  0
 12 17  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
 21 22  1  0
  4  1  1  0
  5  6  1  0
 10 11  2  0
 11 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  7 21  1  0
M  END

><pIC50 value against TTDS00247>
6.74472749489669

><pIC50 value against TTDS00350>
6

$$$$

  SciTegic01161211243D

 35 39  0  0  0  0            999 V2000
    7.6847  -16.1470    0.0000 N   0  0
    7.6834  -16.9746    0.0000 C   0  0
    8.3964  -17.3876    0.0000 N   0  0
    8.3944  -15.7343    0.0000 C   0  0
    9.1125  -16.1430    0.0000 C   0  0
    9.1177  -16.9746    0.0000 C   0  0
    9.9102  -17.2268    0.0000 N   0  0
   10.3949  -16.5509    0.0000 C   0  0
    9.9019  -15.8812    0.0000 N   0  0
   10.2881  -17.9601    0.0000 C   0  0
   11.1122  -17.9999    0.0000 C   0  0
   11.4897  -18.7334    0.0000 C   0  0
   11.0420  -19.4248    0.0000 C   0  0
   11.4189  -20.1578    0.0000 C   0  0
   12.2438  -20.1982    0.0000 C   0  0
   12.6904  -19.4995    0.0000 C   0  0
   12.3110  -18.7692    0.0000 C   0  0
   10.2180  -19.3836    0.0000 C   0  0
    8.3905  -14.9093    0.0000 N   0  0
    7.6741  -14.5001    0.0000 C   0  0
   13.5145  -19.5363    0.0000 C   0  0
   13.8946  -20.2686    0.0000 N   0  0
   13.9585  -18.8410    0.0000 O   0  0
   14.7188  -20.3055    0.0000 C   0  0
    7.2542  -13.7865    0.0000 C   0  0
    6.8451  -14.5029    0.0000 C   0  0
   15.0950  -21.0396    0.0000 C   0  0
   15.9184  -21.0769    0.0000 C   0  0
   16.3633  -20.3810    0.0000 C   0  0
   15.9788  -19.6462    0.0000 C   0  0
   15.1567  -19.6125    0.0000 N   0  0
   16.2981  -21.8092    0.0000 C   0  0
   16.7016  -22.5179    0.0000 F   0  0
   15.5733  -22.2033    0.0000 F   0  0
   17.0275  -21.4238    0.0000 F   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 13 18  1  0
  8  9  2  0
  4 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 16 21  1  0
  7 10  1  0
 21 22  1  0
  5  6  1  0
 21 23  2  0
 10 11  2  0
 22 24  1  0
 25 20  1  0
 26 25  1  0
 20 26  1  0
 11 12  1  0
  2  3  1  0
 24 27  2  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  2  0
 31 24  1  0
 14 15  2  0
 28 32  1  0
  5  4  2  0
 32 33  1  0
 15 16  1  0
 32 34  1  0
  6  7  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00247>
5.15490195998574

><pIC50 value against TTDS00350>
7.69897000433602

$$$$

          08180812482D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    5.8444  -17.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8432  -18.7482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5581  -19.1610    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2745  -18.7477    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2716  -17.9172    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5563  -17.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9846  -17.5020    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7006  -17.9118    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9814  -16.6770    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3793  -17.4423    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1555  -17.7184    0.0000 S   0  0  0  0  0  0           0  0  0
   10.6557  -17.0623    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1862  -16.3838    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3960  -16.6207    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4804  -17.0813    0.0000 S   0  0  0  0  0  0           0  0  0
   11.9093  -16.3765    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7341  -16.3955    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1256  -17.1185    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9496  -17.1379    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3793  -16.4326    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9790  -15.7063    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1563  -15.6905    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2041  -16.4505    0.0000 O   0  0  0  0  0  0           0  0  0
   15.6010  -17.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1284  -19.1601    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
 14 10  2  0     0  0
  5  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  1  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 10 11  1  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
  2  3  1  0     0  0
 20 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
  6  1  1  0     0  0
  2 25  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.58004425151024

><pIC50 value against TTDS00350>
6.70996538863748

$$$$
