
  SciTegic12201110432D

 28 32  0  0  0  0            999 V2000
   -3.0032   -0.6303    0.0000 O   0  0
   -2.1962   -0.8018    0.0000 C   0  0
   -1.9413   -1.5864    0.0000 N   0  0
   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
   -2.6648   -3.0065    0.0000 C   0  0
   -1.6442   -0.1887    0.0000 N   0  0
   -1.8991    0.5959    0.0000 C   0  0
   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
   -1.4142    1.2634    0.0000 C   0  0
   -0.5892    1.2634    0.0000 C   0  0
   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
    2.1093    0.8509    0.0000 C   0  0
    2.8238    0.4384    0.0000 C   0  0
    2.8238   -0.3866    0.0000 N   0  0
    3.5382   -0.7991    0.0000 C   0  0
    3.5382   -1.6241    0.0000 C   0  0
    2.8238   -2.0366    0.0000 O   0  0
    2.1093   -1.6241    0.0000 C   0  0
    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 15 14  1  0
 15 27  1  0
 15 16  2  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 24 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00350>
8.39794000867204

><pIC50 value against TTDS00090>
8

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
   -2.6264  -22.7125    0.0000 C   0  0
   -2.6276  -23.5398    0.0000 C   0  0
   -1.9128  -23.9527    0.0000 C   0  0
   -1.1963  -23.5394    0.0000 C   0  0
   -1.1992  -22.7088    0.0000 C   0  0
   -1.9146  -22.2997    0.0000 C   0  0
   -0.4812  -23.9507    0.0000 N   0  0
    0.2326  -23.5371    0.0000 C   0  0
    0.9444  -23.9489    0.0000 N   0  0
    0.9367  -22.2989    0.0000 N   0  0
    0.2263  -22.7142    0.0000 C   0  0
    1.6569  -22.7101    0.0000 C   0  0
    1.6558  -23.5357    0.0000 C   0  0
    2.3690  -23.9476    0.0000 C   0  0
    3.0839  -23.5351    0.0000 C   0  0
    3.0810  -22.7064    0.0000 C   0  0
    2.3671  -22.2982    0.0000 C   0  0
    3.7938  -22.2912    0.0000 O   0  0
    4.5099  -22.7009    0.0000 C   0  0
    4.5087  -23.5261    0.0000 C   0  0
    5.2239  -23.9358    0.0000 C   0  0
    5.9378  -23.5205    0.0000 N   0  0
    5.9320  -22.6912    0.0000 C   0  0
    5.2162  -22.2853    0.0000 C   0  0
    6.6434  -22.2735    0.0000 C   0  0
    7.3609  -22.6807    0.0000 N   0  0
    6.6373  -21.4485    0.0000 O   0  0
    7.3669  -23.5057    0.0000 C   0  0
   -3.3424  -23.9518    0.0000 C   0  0
   -4.0565  -23.5387    0.0000 C   0  0
   -3.3430  -24.7768    0.0000 C   0  0
   -4.0625  -24.3583    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00350>
6

><pIC50 value against TTDS00090>
6

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
    9.1236  -12.4916    0.0000 C   0  0
    9.1224  -13.3190    0.0000 C   0  0
    9.8372  -13.7319    0.0000 C   0  0
   10.5537  -13.3185    0.0000 C   0  0
   10.5508  -12.4880    0.0000 C   0  0
    9.8354  -12.0789    0.0000 C   0  0
   11.2688  -13.7299    0.0000 N   0  0
   11.9826  -13.3163    0.0000 C   0  0
   12.6944  -13.7281    0.0000 N   0  0
   12.6867  -12.0781    0.0000 C   0  0
   11.9763  -12.4934    0.0000 N   0  0
   13.4069  -12.4893    0.0000 C   0  0
   13.4058  -13.3148    0.0000 C   0  0
   14.1190  -13.7268    0.0000 C   0  0
   14.8339  -13.3143    0.0000 C   0  0
   14.8310  -12.4856    0.0000 C   0  0
   14.1171  -12.0774    0.0000 C   0  0
   15.5438  -12.0703    0.0000 O   0  0
   16.2599  -12.4801    0.0000 C   0  0
   16.2587  -13.3053    0.0000 C   0  0
   16.9739  -13.7149    0.0000 C   0  0
   17.6878  -13.2996    0.0000 N   0  0
   17.6820  -12.4704    0.0000 C   0  0
   16.9662  -12.0644    0.0000 C   0  0
   18.3934  -12.0526    0.0000 C   0  0
   19.1109  -12.4599    0.0000 N   0  0
   18.3873  -11.2277    0.0000 O   0  0
   19.1169  -13.2849    0.0000 C   0  0
    8.4076  -13.7309    0.0000 C   0  0
    7.6935  -13.3179    0.0000 C   0  0
    8.4070  -14.5559    0.0000 C   0  0
    7.6875  -14.1375    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00350>
6

><pIC50 value against TTDS00090>
6

$$$$

  SciTegic12111210002D

 33 37  0  0  0  0            999 V2000
    1.4833    1.2458    0.0000 N   0  0
    0.7667    0.8333    0.0000 C   0  0
    2.1958    0.8333    0.0000 C   0  0
    0.7667    0.0083    0.0000 N   0  0
    1.4833   -0.4042    0.0000 C   0  0
    2.1958   -1.6417    0.0000 C   0  0
    2.4083   -2.4375    0.0000 N   0  0
    2.9125    1.2458    0.0000 N   0  0
    2.8875   -1.1917    0.0000 C   0  0
    2.1958    0.0083    0.0000 C   0  0
   -3.5208    0.0083    0.0000 C   0  0
    3.2333   -2.4792    0.0000 N   0  0
   -4.2333   -0.4042    0.0000 C   0  0
    1.4833   -1.2292    0.0000 N   0  0
    3.5292   -1.7083    0.0000 C   0  0
   -4.6458   -1.1167    0.0000 C   0  0
   -5.0583   -0.4042    0.0000 C   0  0
   -2.8042   -0.4042    0.0000 N   0  0
    0.0542    1.2458    0.0000 S   0  0
    4.3417    2.0708    0.0000 N   0  0
   -3.5208    0.8333    0.0000 O   0  0
    2.9125    2.0708    0.0000 C   0  0
    3.6250    0.8333    0.0000 C   0  0
   -2.0917    0.0083    0.0000 C   0  0
    4.3417    1.2458    0.0000 C   0  0
    3.6250    2.4833    0.0000 C   0  0
   -0.6625    0.8333    0.0000 C   0  0
   -2.0917    0.8333    0.0000 C   0  0
   -1.3750   -0.4042    0.0000 C   0  0
   -0.6625    0.0083    0.0000 C   0  0
   -1.3750    1.2458    0.0000 C   0  0
    5.0542    2.4833    0.0000 C   0  0
    4.3250   -1.4958    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  2  2  0
  5  4  1  0
  6 14  1  0
  7  6  2  0
  8  3  1  0
  9  6  1  0
 10  3  1  0
 11 18  1  0
 12  7  1  0
 13 11  1  0
 14  5  1  0
 15  9  2  0
 16 13  1  0
 17 13  1  0
 18 24  1  0
 19  2  1  0
 20 26  1  0
 21 11  2  0
 22  8  1  0
 23  8  1  0
 24 28  2  0
 25 23  1  0
 26 22  1  0
 27 19  1  0
 28 31  1  0
 29 30  2  0
 30 27  1  0
 31 27  2  0
 32 20  1  0
 33 15  1  0
 10  5  2  0
 20 25  1  0
 29 24  1  0
 15 12  1  0
 16 17  1  0
M  END

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDS00090>
7.52287874528034

$$$$

  SciTegic01161211252D

 32 34  0  0  0  0            999 V2000
   13.5331   -1.7110    0.0000 N   0  0
   14.2495   -1.2977    0.0000 C   0  0
   14.2466   -0.4672    0.0000 N   0  0
   13.5313   -0.0580    0.0000 C   0  0
   12.8182   -1.2982    0.0000 C   0  0
   12.8206   -0.4726    0.0000 C   0  0
   12.1079   -0.0596    0.0000 C   0  0
   11.3924   -0.4711    0.0000 C   0  0
   11.3941   -1.2998    0.0000 C   0  0
   12.1074   -1.7090    0.0000 C   0  0
   10.6806   -1.7140    0.0000 O   0  0
    9.9652   -1.3032    0.0000 C   0  0
   10.6779   -0.0587    0.0000 O   0  0
    9.9635   -0.4713    0.0000 C   0  0
    9.2489   -0.0589    0.0000 C   0  0
    8.5345   -0.4716    0.0000 C   0  0
    7.8200   -0.0592    0.0000 C   0  0
    7.1056   -0.4718    0.0000 C   0  0
    6.3910   -0.0594    0.0000 C   0  0
    5.6766   -0.4721    0.0000 C   0  0
    5.6768   -1.2971    0.0000 O   0  0
    4.9621   -0.0597    0.0000 N   0  0
    4.2477   -0.4723    0.0000 O   0  0
   13.5277    0.7670    0.0000 N   0  0
   14.2404    1.1825    0.0000 C   0  0
   14.9561    0.7716    0.0000 C   0  0
   15.6683    1.1865    0.0000 C   0  0
   15.6652    2.0124    0.0000 C   0  0
   14.9440    2.4216    0.0000 C   0  0
   14.2347    2.0044    0.0000 C   0  0
   16.3844    0.7767    0.0000 C   0  0
   17.0958    0.3667    0.0000 C   0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 20 22  1  0
  1  2  2  0
 22 23  1  0
  9 11  1  0
  4 24  1  0
  5  1  1  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
  5  6  1  0
 26 27  1  0
  8 13  1  0
 27 28  2  0
  2  3  1  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
 30 25  1  0
  6  7  2  0
 27 31  1  0
 14 15  1  0
 31 32  3  0
M  END

><pIC50 value against TTDS00350>
5.53910215724345

><pIC50 value against TTDS00090>
5.82390874094432

$$$$

  SciTegic04301217482D

 32 35  0  0  0  0            999 V2000
   10.9902  -22.0916    0.0000 C   0  0
   10.9891  -22.9190    0.0000 C   0  0
   11.7039  -23.3319    0.0000 C   0  0
   12.4203  -22.9185    0.0000 C   0  0
   12.4175  -22.0880    0.0000 C   0  0
   11.7021  -21.6789    0.0000 C   0  0
   13.1355  -23.3299    0.0000 N   0  0
   13.8493  -22.9163    0.0000 C   0  0
   14.5610  -23.3281    0.0000 N   0  0
   14.5534  -21.6781    0.0000 C   0  0
   13.8430  -22.0934    0.0000 C   0  0
   15.2735  -22.0893    0.0000 C   0  0
   15.2724  -22.9148    0.0000 C   0  0
   15.9857  -23.3268    0.0000 C   0  0
   16.7005  -22.9143    0.0000 C   0  0
   16.6976  -22.0856    0.0000 C   0  0
   15.9838  -21.6774    0.0000 C   0  0
   17.4105  -21.6703    0.0000 O   0  0
   18.1266  -22.0801    0.0000 C   0  0
   18.1254  -22.9053    0.0000 C   0  0
   18.8406  -23.3149    0.0000 C   0  0
   19.5545  -22.8996    0.0000 N   0  0
   19.5486  -22.0704    0.0000 C   0  0
   18.8329  -21.6644    0.0000 C   0  0
   20.2600  -21.6526    0.0000 C   0  0
   20.9775  -22.0599    0.0000 N   0  0
   20.2540  -20.8277    0.0000 O   0  0
   20.9836  -22.8849    0.0000 C   0  0
   10.2743  -23.3309    0.0000 C   0  0
    9.5601  -22.9179    0.0000 C   0  0
   10.2736  -24.1559    0.0000 C   0  0
    9.5542  -23.7375    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
 17 12  2  0
 16 18  1  0
  8  9  2  0
 18 19  1  0
  9 13  1  0
 19 20  2  0
  4  5  1  0
 20 21  1  0
 12 10  1  0
 21 22  2  0
  2  3  1  0
 22 23  1  0
 10 11  2  0
 23 24  2  0
 24 19  1  0
 11  8  1  0
 23 25  1  0
  5  6  2  0
 25 26  1  0
  6  1  1  0
 25 27  2  0
 12 13  1  0
 26 28  1  0
  1  2  2  0
  2 29  1  0
 13 14  2  0
 29 30  1  0
  4  7  1  0
 29 31  1  0
 14 15  1  0
 29 32  1  0
M  END

><pIC50 value against TTDS00350>
6

><pIC50 value against TTDS00090>
6

$$$$

          11280715492D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    5.0718   -4.9666    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7871   -4.5552    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5023   -4.9761    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2154   -4.5682    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2209   -3.7428    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5072   -3.3269    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7880   -3.7364    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9377   -3.3341    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0708   -6.1922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0708   -7.0173    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7830   -7.4256    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4950   -7.0173    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4950   -6.1922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7830   -5.7755    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2089   -7.4308    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6449   -5.7818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2107   -5.7818    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9240   -6.1964    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2132   -4.9567    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6398   -5.7859    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3499   -6.2041    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0650   -5.7944    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3496   -4.5540    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6373   -4.9661    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6436   -4.9577    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3584   -4.5473    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3522   -6.1979    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0677   -5.7913    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0717   -4.9601    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8635   -4.7071    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3489   -5.3819    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8569   -6.0520    0.0000 O   0  0  0  0  0  0           0  0  0
  9 16  1  0     0  0
  5  8  1  0     0  0
 13 17  1  0     0  0
  9 10  1  0     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
  1  2  1  0     0  0
 18 20  1  0     0  0
  2  7  1  0     0  0
 20 21  2  0     0  0
  3  4  1  0     0  0
 21 22  1  0     0  0
 22  1  2  0     0  0
  4  5  1  0     0  0
  1 23  1  0     0  0
  5  6  1  0     0  0
 23 24  2  0     0  0
 24 20  1  0     0  0
  9 14  2  0     0  0
 16 25  2  0     0  0
 10 11  2  0     0  0
 25 26  1  0     0  0
 26 29  2  0     0  0
 11 12  1  0     0  0
 28 27  2  0     0  0
 27 16  1  0     0  0
 28 29  1  0     0  0
 12 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 12 15  1  0     0  0
  2  3  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
M  END

><pIC50 value against TTDS00350>
5.42021640338319

><pIC50 value against TTDS00090>
5.30102999566398

$$$$

  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 TTDS00350>
5.63827216398241

><pIC50 value against TTDS00090>
5.48784946307797

$$$$

  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 TTDS00350>
7.09151498112135

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  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 TTDS00350>
6.39794000867204

><pIC50 value against TTDS00090>
9.76955107862173

$$$$

  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 TTDS00350>
5.11463877996849

><pIC50 value against TTDS00090>
7.22184874961636

$$$$

  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 TTDS00350>
9.69897000433602

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.2154   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153    2.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    1.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268    1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4775    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1503    2.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6955    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0784    1.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    1.0043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262    0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    2.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198    1.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -3.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -5.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
 16 18  1  0  0  0  0 
  7  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 18 20  2  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  1  0  0  0 
 10 14  1  0  0  0  0 
 21 22  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  2  0  0  0  0 
 13 11  1  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 25 26  2  0  0  0  0 
 12 10  2  0  0  0  0 
 26 27  1  0  0  0  0 
 13 14  2  0  0  0  0 
 27 28  2  0  0  0  0 
 28 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  2  0  0  0  0 
 14 15  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00350>
7.60205999132796

><pIC50 value against TTDS00090>
6.17457388223218

$$$$

  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 TTDS00350>
6.38721614328026

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

          11280715522D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
   -0.9366   -1.9293    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9401   -2.7530    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2314   -3.1662    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2293   -1.5163    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2811   -3.0170    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7719   -2.3356    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2796   -1.6652    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4861   -1.9258    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4915   -2.7581    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5960   -2.3378    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0082   -3.0524    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0079   -1.6223    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8231   -1.5368    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6664   -0.8690    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2775   -0.3176    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9951   -0.7282    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7031   -0.3190    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7046    0.5079    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9829    0.9163    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2740    0.5022    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6504   -1.5173    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9773    1.7404    0.0000 O   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  9  1  0     0  0
  8  4  1  0     0  0
  4  1  2  0     0  0
  8  9  2  0     0  0
  6  7  2  0     0  0
  5  6  1  0     0  0
  7  8  1  0     0  0
  9  5  1  0     0  0
  6 10  1  0     0  0
 10 11  2  0     0  0
 10 12  1  0     0  0
 15 14  1  0     0  0
 13 16  1  0     0  0
 12 13  1  0     0  0
 14 12  2  0     0  0
 15 16  2  0     0  0
 16 17  1  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 15  1  0     0  0
  1 21  1  0     0  0
  1  2  1  0     0  0
 19 22  1  0     0  0
M  END

><pIC50 value against TTDS00350>
5.88605664769316

><pIC50 value against TTDS00090>
7.48148606012211

$$$$

          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
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    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 TTDS00350>
7.52287874528034

><pIC50 value against TTDS00090>
9.74472749489669

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   16.2620   -4.6310    0.0000 N   0  0
   10.1936   -8.2123    0.0000 O   0  0
    9.7856   -7.5005    0.0000 S   0  0
    9.3733   -8.2097    0.0000 O   0  0
   10.5098   -7.0850    0.0000 N   0  0
   11.2278   -7.5011    0.0000 C   0  0
   11.2278   -8.3374    0.0000 C   0  0
   11.9348   -8.7465    0.0000 C   0  0
   12.6451   -8.3379    0.0000 C   0  0
   12.6451   -7.5211    0.0000 C   0  0
   11.9352   -7.1127    0.0000 C   0  0
   13.3041   -7.0121    0.0000 C   0  0
   14.1115   -7.1992    0.0000 C   0  0
   14.4659   -7.9495    0.0000 C   0  0
   15.2899   -8.0147    0.0000 N   0  0
   15.7596   -7.3379    0.0000 C   0  0
   15.4052   -6.5876    0.0000 C   0  0
   15.8791   -5.9009    0.0000 C   0  0
   15.6040   -5.1317    0.0000 C   0  0
   16.9413   -5.0989    0.0000 N   0  0
   17.7204   -4.8280    0.0000 C   0  0
   16.7030   -5.9009    0.0000 C   0  0
   14.5812   -6.5224    0.0000 C   0  0
   14.0988   -8.6917    0.0000 C   0  0
   13.2914   -8.8689    0.0000 C   0  0
   13.1269   -6.2048    0.0000 O   0  0
    9.0723   -7.0922    0.0000 N   0  0
    8.3589   -7.5050    0.0000 C   0  0
    9.0715   -6.2681    0.0000 C   0  0
    7.6449   -7.0936    0.0000 C   0  0  2  0  0  0
    7.6490   -6.2696    0.0000 C   0  0
    6.9390   -5.8583    0.0000 O   0  0
    6.2232   -6.2676    0.0000 C   0  0
    6.2220   -7.0927    0.0000 C   0  0
    6.9366   -7.5086    0.0000 O   0  0
 10 11  1  0
  6 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  2  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 18 22  2  0
 17 23  2  0
 13 23  1  0
 14 24  1  0
 24 25  2  0
  9 25  1  0
 12 26  2  0
  3  2  2  0
  3 27  1  0
  4  3  2  0
 27 28  1  0
 27 29  1  0
  3  5  1  0
 30 28  1  1
 30 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00350>
5.10790539730952

><pIC50 value against TTDS00090>
7.65757731917779

$$$$

  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 TTDS00350>
7.09691001300806

><pIC50 value against TTDS00090>
8.49485002168009

$$$$

  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
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 TTDS00350>
5.97963871735229

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

          11280715492D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -0.2375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4745   -1.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1865   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1865   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4745    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9004   -1.4052    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9532    0.2437    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9022    0.2437    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6155   -0.1709    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9046    1.0687    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3312    0.2396    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0411   -0.1786    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7563    0.2311    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7592    1.0570    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0409    1.4714    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3286    1.0593    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4743    1.4683    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1881    1.0547    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9032    1.4660    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6184    1.0452    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3314    1.4530    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3370    2.2784    0.0000 N   0  0  3  0  0  0           0  0  0
    7.6234    2.6942    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9041    2.2847    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0537    2.6870    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9518    1.0677    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6667    1.4781    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6604   -0.1724    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3758    0.2342    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3799    1.0653    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1716    1.3183    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6569    0.6435    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1651   -0.0265    0.0000 O   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  1  6  2  0     0  0
 15 18  1  0     0  0
  5  9  1  0     0  0
 18 19  1  0     0  0
  2  3  2  0     0  0
 19 20  1  0     0  0
 20 21  1  0     0  0
  9 10  1  0     0  0
  3  4  1  0     0  0
  9 11  2  0     0  0
  4  5  2  0     0  0
 10 12  1  0     0  0
 20 25  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
  5  6  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
  8 27  2  0     0  0
 27 28  1  0     0  0
 28 31  2  0     0  0
 13 14  2  0     0  0
 30 29  2  0     0  0
 29  8  1  0     0  0
 30 31  1  0     0  0
  4  7  1  0     0  0
 14 15  1  0     0  0
  1  2  1  0     0  0
 15 16  2  0     0  0
  1  8  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 TTDS00350>
5.02227639471115

><pIC50 value against TTDS00090>
5.39794000867204

$$$$
