
          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    2.8317   -2.8706    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8305   -3.6980    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5454   -4.1107    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5436   -2.4579    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2599   -3.6933    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2588   -2.8670    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9070   -2.3452    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9123   -4.2096    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7166   -2.5228    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7222   -4.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0771   -3.2692    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2272   -1.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0445   -1.9962    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5554   -1.3496    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2505   -0.5822    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4295   -0.4652    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9221   -1.1128    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5411   -1.6329    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7608    0.0660    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5773   -0.0520    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0876    0.5962    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8835   -0.8181    0.0000 O   0  0  0  0  0  0           0  0  0
    9.9042    0.4783    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2072   -0.2893    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0228   -0.4074    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5341    0.2411    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2240    1.0101    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4092    1.1246    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7321    1.6601    0.0000 C   0  0  3  0  0  0           0  0  0
   12.1368    2.3791    0.0000 F   0  0  0  0  0  0           0  0  0
   12.4184    1.2024    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0456    2.1177    0.0000 F   0  0  0  0  0  0           0  0  0
   12.3507    0.1243    0.0000 Cl  0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  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  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  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
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
 15 16  1  0     0  0
 26 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00090>
7.79588001734407

$$$$

          08180812472D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   11.1587   -9.9062    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6546   -9.2470    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3317   -8.4880    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4733   -9.3469    0.0000 O   0  0  0  0  0  0           0  0  0
   11.8275   -7.8289    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6461   -7.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1418   -7.2738    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8189   -6.5138    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9956   -6.4161    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5036   -7.0755    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6182  -11.3100    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6170  -12.1372    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3317  -12.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3299  -10.8973    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0462  -12.1326    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0451  -11.3064    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6931  -10.7847    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6984  -12.6489    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5026  -10.9622    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5082  -12.4599    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8631  -11.7086    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0131  -10.3153    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8303  -10.4357    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3412   -9.7892    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0362   -9.0218    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2154   -8.9049    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7081   -9.5525    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3274  -10.0725    0.0000 N   0  0  0  0  0  0           0  0  0
 16 14  2  0     0  0
 14 11  1  0     0  0
  2  4  2  0     0  0
  7  8  2  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  3  5  1  0     0  0
 17 19  2  0     0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
 10  5  1  0     0  0
 19 21  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 13 15  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 14 28  1  0     0  0
 24  1  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.0515870342214

><pIC50 value against TTDS00090>
5.56928011213672

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
   12.3568   -8.8032    0.0000 C   0  0
   12.3555   -9.6315    0.0000 C   0  0
   13.0691  -10.0447    0.0000 C   0  0
   13.7891   -9.6310    0.0000 C   0  0
   13.7859   -8.7992    0.0000 C   0  0
   13.0670   -8.3899    0.0000 C   0  0
   13.0632   -7.5642    0.0000 N   0  0
   13.7764   -7.1481    0.0000 C   0  0
   13.7726   -6.3223    0.0000 O   0  0
   14.4934   -7.5576    0.0000 N   0  0
   15.2066   -7.1413    0.0000 C   0  0
   15.9207   -7.5519    0.0000 C   0  0
   16.6335   -7.1364    0.0000 C   0  0
   16.6300   -6.3097    0.0000 C   0  0
   15.9079   -5.9005    0.0000 C   0  0
   15.1982   -6.3183    0.0000 C   0  0
   13.0677  -10.8670    0.0000 C   0  0
   13.7344  -12.0249    0.0000 S   0  0
   13.8217  -11.2038    0.0000 C   0  0
   12.9264  -12.1955    0.0000 C   0  0
   12.5194  -11.4818    0.0000 C   0  0
   11.6995  -11.4785    0.0000 C   0  0
   11.2859  -12.1882    0.0000 N   0  0
   11.6980  -12.9027    0.0000 C   0  0
   12.5165  -12.9025    0.0000 N   0  0
   11.2896  -10.7617    0.0000 N   0  0
   17.3503   -7.5463    0.0000 C   0  0
   11.6399  -10.0433    0.0000 O   0  0
   10.9254   -9.6294    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  2 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00090>
6.85387196432176

$$$$

  SciTegic01161211232D

 27 30  0  0  0  0            999 V2000
    8.6792   -7.3804    0.0000 C   0  0
    8.6779   -8.2072    0.0000 C   0  0
    9.3902   -8.6197    0.0000 C   0  0
   10.1087   -8.2066    0.0000 C   0  0
   10.1055   -7.3764    0.0000 C   0  0
    9.3882   -6.9681    0.0000 C   0  0
    9.3891   -9.4388    0.0000 C   0  0
    9.3849  -11.0865    0.0000 C   0  0
   10.1017  -10.6713    0.0000 C   0  0
   10.0999   -9.8493    0.0000 C   0  0
    9.3842   -6.1440    0.0000 N   0  0
   10.0960   -5.7285    0.0000 C   0  0
   10.0922   -4.9044    0.0000 O   0  0
   10.8117   -6.1373    0.0000 N   0  0
   11.5234   -5.7219    0.0000 C   0  0
   12.2398   -6.1337    0.0000 C   0  0
   12.9511   -5.7190    0.0000 C   0  0
   12.9477   -4.8940    0.0000 C   0  0
   12.2270   -4.4854    0.0000 C   0  0
   11.5187   -4.9025    0.0000 C   0  0
    8.6713  -10.6725    0.0000 C   0  0
    8.6768   -9.8461    0.0000 C   0  0
    7.8926   -9.5854    0.0000 C   0  0
    7.4023  -10.2508    0.0000 N   0  0
    7.8837  -10.9226    0.0000 N   0  0
    7.6431   -8.8000    0.0000 N   0  0
   13.6589   -4.4776    0.0000 C   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 18 27  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

          08180812472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   18.3675  -11.2528    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8633  -10.5936    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5404   -9.8346    0.0000 N   0  0  0  0  0  0           0  0  0
   19.6822  -10.6935    0.0000 O   0  0  0  0  0  0           0  0  0
   19.0364   -9.1754    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8549   -9.2787    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3506   -8.6202    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0278   -7.8602    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2044   -7.7624    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7123   -8.4219    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8263  -12.6569    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8252  -13.4842    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5399  -13.8969    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5381  -12.2441    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2544  -13.4795    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2534  -12.6533    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9014  -12.1314    0.0000 N   0  0  0  0  0  0           0  0  0
   14.9068  -13.9958    0.0000 N   0  0  0  0  0  0           0  0  0
   15.7109  -12.3091    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7165  -13.8070    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0715  -13.0554    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2216  -11.6620    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0388  -11.7825    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5498  -11.1360    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2448  -10.3685    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4240  -10.2516    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9165  -10.8992    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5356  -11.4192    0.0000 N   0  0  0  0  0  0           0  0  0
   18.8788   -7.0045    0.0000 C   0  0  3  0  0  0           0  0  0
   18.4604   -6.2868    0.0000 F   0  0  0  0  0  0           0  0  0
   19.6155   -6.6334    0.0000 F   0  0  0  0  0  0           0  0  0
   18.1452   -7.3817    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  3  5  1  0     0  0
 17 19  2  0     0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
 10  5  1  0     0  0
 19 21  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 13 15  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 14 28  1  0     0  0
 24  1  1  0     0  0
 16 14  2  0     0  0
  9 29  1  0     0  0
 14 11  1  0     0  0
 29 30  1  0     0  0
  2  4  2  0     0  0
 29 31  1  0     0  0
  7  8  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.89962945488244

><pIC50 value against TTDS00090>
6.83863199776503

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    2.4949   -6.4653    0.0000 C   0  0
    2.4939   -7.2946    0.0000 C   0  0
    3.2107   -7.7120    0.0000 C   0  0
    3.9288   -7.2942    0.0000 C   0  0
    3.9264   -6.4624    0.0000 C   0  0
    3.2092   -6.0547    0.0000 C   0  0
    4.6420   -6.0477    0.0000 C   0  0
    5.3993   -6.3760    0.0000 C   0  0
    5.9484   -5.7582    0.0000 C   0  0
    5.5337   -5.0427    0.0000 N   0  0
    4.7250   -5.2204    0.0000 N   0  0
    6.7717   -5.8413    0.0000 N   0  0
    7.1130   -6.5962    0.0000 C   0  0
    6.6277   -7.2681    0.0000 O   0  0
    7.9372   -6.5944    0.0000 C   0  0
    8.3474   -7.3100    0.0000 C   0  0
    9.1708   -7.3086    0.0000 C   0  0
    9.5838   -6.5929    0.0000 C   0  0
    9.1640   -5.8772    0.0000 C   0  0
    8.3420   -5.8822    0.0000 C   0  0
    1.7818   -6.0522    0.0000 N   0  0
    1.0675   -6.4631    0.0000 S   0  0
    0.3544   -6.0500    0.0000 C   0  0
    1.4766   -7.1736    0.0000 O   0  0
    0.6525   -7.1736    0.0000 O   0  0
    0.3581   -5.2270    0.0000 C   0  0
   -0.3541   -4.8138    0.0000 C   0  0
   -1.0695   -5.2249    0.0000 C   0  0
   -1.0681   -6.0533    0.0000 C   0  0
   -0.3552   -6.4626    0.0000 C   0  0
   10.4088   -6.5900    0.0000 C   0  0
   10.8238   -7.3030    0.0000 N   0  0
   10.4105   -8.0143    0.0000 C   0  0
   10.8220   -8.7252    0.0000 C   0  0
   11.6473   -8.7265    0.0000 O   0  0
   12.0595   -8.0107    0.0000 C   0  0
   11.6463   -7.2936    0.0000 C   0  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 23 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 30 23  1  0
  5  7  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
 18 31  1  0
  4  5  1  0
 31 32  1  0
 32 33  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDS00090>
6.45593195564972

$$$$

  SciTegic01161211232D

 35 39  0  0  0  0            999 V2000
    3.2113  -19.0295    0.0000 C   0  0
    3.2099  -19.8570    0.0000 C   0  0
    3.9229  -20.2700    0.0000 C   0  0
    4.6422  -19.8566    0.0000 C   0  0
    4.6391  -19.0254    0.0000 C   0  0
    3.9210  -18.6167    0.0000 C   0  0
    3.9171  -17.7917    0.0000 N   0  0
    4.6296  -17.3759    0.0000 C   0  0
    4.6257  -16.5509    0.0000 O   0  0
    5.3460  -17.7850    0.0000 N   0  0
    6.0585  -17.3692    0.0000 C   0  0
    6.7720  -17.7794    0.0000 C   0  0
    7.4840  -17.3643    0.0000 C   0  0
    7.4806  -16.5384    0.0000 C   0  0
    6.7592  -16.1294    0.0000 C   0  0
    6.0501  -16.5469    0.0000 C   0  0
    3.9215  -21.0949    0.0000 C   0  0
    3.9178  -22.7394    0.0000 C   0  0
    4.6353  -22.3237    0.0000 C   0  0
    4.6334  -21.5008    0.0000 C   0  0
    3.2034  -22.3249    0.0000 C   0  0
    3.2043  -21.4976    0.0000 C   0  0
    2.4177  -21.2411    0.0000 C   0  0
    1.9307  -21.9099    0.0000 N   0  0
    2.4163  -22.5797    0.0000 N   0  0
    2.1638  -20.4562    0.0000 N   0  0
    8.2002  -17.7738    0.0000 C   0  0
    3.9174  -23.5644    0.0000 C   0  0
    3.2029  -23.9766    0.0000 N   0  0
    2.4922  -23.5594    0.0000 C   0  0
    1.7798  -23.9682    0.0000 C   0  0
    1.7752  -24.7935    0.0000 N   0  0
    2.4893  -25.2084    0.0000 C   0  0
    3.2081  -24.7980    0.0000 C   0  0
    1.0591  -25.2031    0.0000 C   0  0
  3 17  1  0
 17 22  2  0
 21 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 17  1  0
 21 22  1  0
  8 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  6  1  1  0
 23 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
 18 28  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  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
 32 35  1  0
M  END

><pIC50 value against TTDS00008>
5.92081875395237

><pIC50 value against TTDS00090>
6.6675615400844

$$$$

  Mrv0541 04051115152D          

 18 20  0  0  0  0            999 V2000
   -0.1877   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -0.1572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5108   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0423    0.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0127   -0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -1.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9207    1.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0923    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778    0.2469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8459    0.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  9  2  2  0  0  0  0
  3  4  1  0  0  0  0
  8  3  2  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 14 13  1  0  0  0  0
 13 17  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00090>
6.79588001734407

$$$$

  SciTegic01161211232D

 25 28  0  0  0  0            999 V2000
   12.5932    0.1559    0.0000 C   0  0
   12.5919   -0.6718    0.0000 C   0  0
   13.3049   -1.0846    0.0000 C   0  0
   14.0242   -0.6712    0.0000 C   0  0
   14.0210    0.1598    0.0000 C   0  0
   13.3029    0.5687    0.0000 C   0  0
   13.2989    1.3937    0.0000 N   0  0
   14.0115    1.8095    0.0000 C   0  0
   14.0077    2.6344    0.0000 O   0  0
   14.7279    1.4003    0.0000 N   0  0
   15.4407    1.8169    0.0000 C   0  0
   13.3035   -1.9096    0.0000 C   0  0
   13.2996   -3.5541    0.0000 C   0  0
   14.0171   -3.1383    0.0000 C   0  0
   14.0154   -2.3156    0.0000 C   0  0
   12.5853   -3.1397    0.0000 C   0  0
   12.5862   -2.3123    0.0000 C   0  0
   11.7997   -2.0557    0.0000 C   0  0
   11.3126   -2.7245    0.0000 N   0  0
   11.7982   -3.3943    0.0000 N   0  0
   11.5456   -1.2709    0.0000 N   0  0
   16.2161    1.5474    0.0000 C   0  0
   16.7135    2.2056    0.0000 C   0  0
   16.2413    2.8820    0.0000 C   0  0
   15.4520    2.6419    0.0000 C   0  0
 12 17  2  0
  6  1  1  0
 16 13  2  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 12  1  0
 16 17  1  0
  3  4  2  0
  7  8  1  0
  8  9  2  0
  4  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
  8 10  1  0
 18 21  1  0
 11 22  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
  3 12  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 11  1  0
M  END

><pIC50 value against TTDS00008>
6.8153085691824

><pIC50 value against TTDS00090>
7.4089353929735

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.9747  -11.0235    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6912  -10.6102    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6883   -9.7797    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9729   -9.3705    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9676   -8.5484    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6825   -8.1344    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6804   -7.3101    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9641   -6.8990    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2486   -7.3180    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -8.1409    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4729  -10.8655    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2599  -10.6107    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2596   -9.7827    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4715   -9.5285    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9874  -10.2002    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2142   -8.7447    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9606   -6.0740    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6733   -5.6584    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3895   -6.0678    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6697   -4.8334    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1022   -5.6522    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8150   -6.0654    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5272   -5.6505    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5241   -4.8246    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8028   -4.4154    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0936   -4.8326    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2432   -6.0603    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9542   -6.4708    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6544   -5.3450    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8356   -6.7775    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
 27 29  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.43179827593301

><pIC50 value against TTDS00090>
7.19382002601611

$$$$

          08180812492D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.0919  -18.5569    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3755  -18.1435    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3784  -17.3130    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0937  -16.9039    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0991  -16.0817    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3842  -15.6677    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3863  -14.8435    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1025  -14.4323    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8181  -14.8514    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8125  -15.6742    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5938  -18.3988    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8068  -18.1440    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8070  -17.3161    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5952  -17.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0874  -17.7335    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8525  -16.2780    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1061  -13.6073    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3934  -13.1917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6772  -13.6011    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3970  -12.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9645  -13.1855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2517  -13.5987    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5395  -13.1838    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5426  -12.3580    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2639  -11.9487    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9731  -12.3660    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1766  -13.5936    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.0902  -19.3796    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.3758  -19.7922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8875  -14.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    0.5877  -12.8784    0.0000 F   0  0  0  0  0  0           0  0  0
   -0.2311  -14.3108    0.0000 F   0  0  0  0  0  0           0  0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
  1 28  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
 13 14  1  0     0  0
 27 31  1  0     0  0
 14 15  2  0     0  0
 27 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00090>
7.72124639904717

$$$$

  SciTegic05061116452D

 24 25  0  0  0  0            999 V2000
   -3.9931  -11.0250    0.0000 C   0  0
   -3.9943  -11.8523    0.0000 C   0  0
   -3.2794  -12.2652    0.0000 C   0  0
   -2.5630  -11.8519    0.0000 C   0  0
   -2.5659  -11.0213    0.0000 C   0  0
   -3.2812  -10.6122    0.0000 C   0  0
   -1.8529  -10.6061    0.0000 C   0  0
   -1.1369  -11.0159    0.0000 O   0  0
   -1.8561   -9.7811    0.0000 O   0  0
   -0.4240  -10.6008    0.0000 C   0  0  2  0  0  0
    0.2920  -11.0106    0.0000 C   0  0
    0.2951  -11.8356    0.0000 C   0  0
   -0.4271   -9.7758    0.0000 C   0  0
    1.0111  -12.2454    0.0000 C   0  0
    1.0142  -13.0704    0.0000 C   0  0
    1.7303  -13.4802    0.0000 O   0  0
    0.3013  -13.4855    0.0000 C   0  0
   -0.3397  -13.3049    0.0000 C   0  0
   -0.9667  -12.7417    0.0000 C   0  0
   -1.6467  -13.0144    0.0000 C   0  0
   -2.3681  -12.6191    0.0000 C   0  0
   -4.7091  -12.2643    0.0000 O   0  0
   -5.4232  -11.8512    0.0000 C   0  0
   -3.2837   -9.7872    0.0000 O   0  0
 11 12  1  0
  6  1  1  0
 10 13  1  1
  1  2  2  0
 12 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 15 17  1  0
 17 18  1  0
  7  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21  4  1  0
  2  3  1  0
  2 22  1  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
  6 24  1  0
M  END

><pIC50 value against TTDS00008>
5.63827216398241

><pIC50 value against TTDS00090>
6.22914798835786

$$$$

  SciTegic12011113442D

 39 43  0  0  0  0            999 V2000
    1.0382  -17.9600    0.0000 C   0  0
    1.0372  -18.7894    0.0000 C   0  0
    1.7541  -19.2067    0.0000 C   0  0
    2.4722  -18.7891    0.0000 C   0  0
    2.4699  -17.9572    0.0000 C   0  0
    1.7527  -17.5494    0.0000 C   0  0
    3.1855  -17.5424    0.0000 C   0  0
    3.9428  -17.8706    0.0000 C   0  0
    4.4921  -17.2528    0.0000 C   0  0
    4.0773  -16.5373    0.0000 N   0  0
    3.2685  -16.7150    0.0000 N   0  0
    5.3153  -17.3359    0.0000 N   0  0
    5.6567  -18.0909    0.0000 C   0  0
    5.1714  -18.7628    0.0000 O   0  0
    6.4809  -18.0891    0.0000 C   0  0
    6.8912  -18.8049    0.0000 C   0  0
    7.7147  -18.8034    0.0000 C   0  0
    8.1277  -18.0876    0.0000 C   0  0
    7.7080  -17.3719    0.0000 C   0  0
    6.8858  -17.3769    0.0000 C   0  0
    0.3251  -17.5469    0.0000 N   0  0
   -0.3893  -17.9579    0.0000 S   0  0
   -1.1025  -17.5447    0.0000 C   0  0
   -1.0987  -16.7216    0.0000 C   0  0
   -1.8111  -16.3085    0.0000 C   0  0
   -2.5264  -16.7195    0.0000 C   0  0
   -2.5251  -17.5480    0.0000 C   0  0
   -1.8122  -17.9573    0.0000 C   0  0
    0.0199  -18.6684    0.0000 O   0  0
   -0.8043  -18.6684    0.0000 O   0  0
    8.9519  -18.0847    0.0000 N   0  0
    9.3641  -18.8014    0.0000 C   0  0
   10.1846  -18.8004    0.0000 C   0  0
   10.5981  -18.0870    0.0000 N   0  0
   10.1847  -17.3729    0.0000 C   0  0
    9.3579  -17.3722    0.0000 C   0  0
   11.4223  -18.0873    0.0000 C   0  0
   -3.2401  -16.3073    0.0000 O   0  0
   -3.9540  -16.7192    0.0000 C   0  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 26 38  1  0
  4  5  1  0
 38 39  1  0
M  END

><pIC50 value against TTDS00008>
6.79588001734407

><pIC50 value against TTDS00090>
7.04575749056067

$$$$

  SciTegic01161211253D

 32 35  0  0  0  0            999 V2000
    3.1289   -5.4973    0.0000 N   0  0
    3.7982   -5.0148    0.0000 C   0  0
    3.5404   -4.2280    0.0000 C   0  0
    2.7164   -4.2265    0.0000 C   0  0
    2.4596   -5.0148    0.0000 C   0  0
   -0.4764   -6.5083    0.0000 C   0  0
   -0.4776   -7.3357    0.0000 C   0  0
    0.2372   -7.7485    0.0000 C   0  0
    0.2354   -6.0955    0.0000 C   0  0
    0.9508   -6.5047    0.0000 C   0  0
    0.9511   -7.3311    0.0000 C   0  0
    1.7372   -7.5863    0.0000 N   0  0
    2.2228   -6.9175    0.0000 C   0  0
    1.7376   -6.2479    0.0000 C   0  0
    3.0478   -6.9172    0.0000 O   0  0
    1.7426   -5.4229    0.0000 C   0  0
   -1.1924   -7.7476    0.0000 N   0  0
   -1.9065   -7.3345    0.0000 C   0  0
   -2.6213   -7.7465    0.0000 N   0  0
   -1.9059   -6.5095    0.0000 O   0  0
   -3.3355   -7.3334    0.0000 C   0  0
   -3.3300   -6.5074    0.0000 C   0  0
   -4.0433   -6.0944    0.0000 C   0  0
   -4.7591   -6.5064    0.0000 C   0  0
   -4.7571   -7.3357    0.0000 C   0  0
   -4.0432   -7.7449    0.0000 C   0  0
    2.2317   -3.5589    0.0000 C   0  0
    4.2608   -3.8259    0.0000 C   0  0
    4.9692   -4.2488    0.0000 O   0  0
    4.2728   -3.0010    0.0000 O   0  0
    4.5824   -5.2709    0.0000 C   0  0
   -5.4738   -6.0943    0.0000 C   0  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
  3 28  1  0
 13 14  1  0
 28 29  1  0
 14 10  1  0
 28 30  2  0
  2  3  2  0
  2 31  1  0
 13 15  2  0
 24 32  1  0
M  END

><pIC50 value against TTDS00008>
7.99139982823808

><pIC50 value against TTDS00090>
8.13667713987954

$$$$

  SciTegic01161211253D

 27 30  0  0  0  0            999 V2000
    3.7471  -19.2797    0.0000 N   0  0
    4.4159  -18.7976    0.0000 C   0  0
    4.1593  -18.0098    0.0000 C   0  0
    3.3349  -18.0098    0.0000 C   0  0
    3.0783  -18.7976    0.0000 C   0  0
    0.1443  -20.2900    0.0000 C   0  0
    0.1431  -21.1169    0.0000 C   0  0
    0.8575  -21.5295    0.0000 C   0  0
    0.8557  -19.8776    0.0000 C   0  0
    1.5705  -20.2864    0.0000 C   0  0
    1.5708  -21.1123    0.0000 C   0  0
    2.3564  -21.3673    0.0000 N   0  0
    2.8416  -20.6990    0.0000 C   0  0
    2.3568  -20.0298    0.0000 C   0  0
    3.6661  -20.6987    0.0000 O   0  0
    2.3618  -19.2055    0.0000 C   0  0
   -0.5712  -21.5285    0.0000 N   0  0
   -1.2848  -21.1158    0.0000 C   0  0
   -1.9991  -21.5274    0.0000 N   0  0
   -1.2841  -20.2913    0.0000 O   0  0
   -2.7127  -21.1146    0.0000 C   0  0
   -2.7073  -20.2891    0.0000 C   0  0
   -3.4201  -19.8764    0.0000 C   0  0
   -4.1354  -20.2881    0.0000 C   0  0
   -4.1334  -21.1169    0.0000 C   0  0
   -3.4200  -21.5259    0.0000 C   0  0
   -4.8496  -19.8763    0.0000 Cl  0  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  2  3  2  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00008>
7.86327943284359

><pIC50 value against TTDS00090>
8.72124639904717

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -3.4128   -2.7152    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6963   -2.3019    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6992   -1.4713    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4146   -1.0622    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4199   -0.2401    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7050    0.1740    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7071    0.9982    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4234    1.4094    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1389    0.9903    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1333    0.1675    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9146   -2.5572    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.1276   -2.3023    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1279   -1.4744    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9160   -1.2202    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4001   -1.8918    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1733   -0.4363    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4269    2.2344    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7142    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9980    2.2405    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7178    3.4749    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2853    2.6561    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5725    2.2430    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1397    2.6578    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1366    3.4837    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5847    3.8929    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2939    3.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0122    3.8815    0.0000 F   0  0  0  0  0  0           0  0  0
    0.8557    2.2481    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5667    1.8375    0.0000 F   0  0  0  0  0  0           0  0  0
    1.2669    2.9633    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4481    1.5308    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.09691001300806

><pIC50 value against TTDS00090>
6.67162039656126

$$$$

          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   11.8361  -22.7041    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8349  -23.5315    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5497  -23.9444    0.0000 N   0  0  0  0  0  0           0  0  0
   12.5479  -22.2914    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2643  -23.5269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2633  -22.7005    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9114  -22.1787    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9168  -24.0432    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7211  -22.3563    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7266  -23.8543    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0817  -23.1028    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2318  -21.7091    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0490  -21.8297    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5601  -21.1830    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2551  -20.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4341  -20.2985    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9267  -20.9463    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5455  -21.4664    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7655  -19.7674    0.0000 N   0  0  0  0  0  0           0  0  0
   17.5820  -19.8853    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0924  -19.2371    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8881  -20.6514    0.0000 O   0  0  0  0  0  0           0  0  0
   18.9089  -19.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2120  -20.1226    0.0000 C   0  0  0  0  0  0           0  0  0
   20.0277  -20.2408    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5390  -19.5922    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2288  -18.8231    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4140  -18.7086    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7369  -18.1732    0.0000 C   0  0  3  0  0  0           0  0  0
   21.1417  -17.4542    0.0000 F   0  0  0  0  0  0           0  0  0
   21.4233  -18.6309    0.0000 F   0  0  0  0  0  0           0  0  0
   20.0505  -17.7155    0.0000 F   0  0  0  0  0  0           0  0  0
   19.1049  -17.9437    0.0000 F   0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  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  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  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
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
 15 16  1  0     0  0
 28 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30980391997149

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  CDK    9/16/09,9:46

 32 35  0  0  0  0  0  0  0  0999 V2000
   -3.0680  -18.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418  -18.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859  -17.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570  -16.7594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237  -17.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635  -18.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184  -19.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499  -19.9716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9375  -18.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886  -19.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131  -19.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6668  -19.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133  -18.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3879  -18.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556  -18.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3781  -18.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8661  -19.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286  -20.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025  -20.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224  -19.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3666  -20.8702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482  -21.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0159  -20.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8375  -20.6102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6876  -19.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0270  -18.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1097  -16.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3484  -20.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357  -21.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343  -22.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784  -22.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754  -20.7952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  8 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
  9  6  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14  9  1  0  0  0  0 
 30 31  1  0  0  0  0 
  2  3  1  0  0  0  0 
 29 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.3767507096021

><pIC50 value against TTDS00090>
5.52287874528034

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   10.6740  -17.2956    0.0000 C   0  0
   10.6727  -18.1240    0.0000 C   0  0
   11.3864  -18.5373    0.0000 C   0  0
   12.1064  -18.1235    0.0000 C   0  0
   12.1033  -17.2917    0.0000 C   0  0
   11.3844  -16.8824    0.0000 C   0  0
   11.3806  -16.0566    0.0000 N   0  0
   12.0937  -15.6404    0.0000 C   0  0
   12.0899  -14.8146    0.0000 O   0  0
   12.8108  -16.0500    0.0000 N   0  0
   13.5241  -15.6337    0.0000 C   0  0
   14.2382  -16.0443    0.0000 C   0  0
   14.9509  -15.6287    0.0000 C   0  0
   14.9475  -14.8021    0.0000 C   0  0
   14.2255  -14.3927    0.0000 C   0  0
   13.5156  -14.8107    0.0000 C   0  0
   11.3851  -19.3596    0.0000 C   0  0
   12.0516  -20.5176    0.0000 S   0  0
   12.1390  -19.6965    0.0000 C   0  0
   11.2437  -20.6883    0.0000 C   0  0
   10.8365  -19.9745    0.0000 C   0  0
   10.0167  -19.9712    0.0000 C   0  0
    9.6030  -20.6809    0.0000 N   0  0
   10.0151  -21.3955    0.0000 C   0  0
   10.8337  -21.3953    0.0000 N   0  0
    9.6067  -19.2544    0.0000 N   0  0
   15.6678  -16.0387    0.0000 C   0  0
    9.9570  -18.5358    0.0000 F   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  2 28  1  0
M  END

><pIC50 value against TTDS00008>
7.96

><pIC50 value against TTDS00090>
8

$$$$

  SciTegic05061116452D

 24 25  0  0  0  0            999 V2000
    5.4986   -6.3250    0.0000 C   0  0
    5.4974   -7.1523    0.0000 C   0  0
    6.2122   -7.5652    0.0000 C   0  0
    6.2104   -5.9122    0.0000 C   0  0
    6.9258   -6.3213    0.0000 C   0  0
    6.9246   -7.1544    0.0000 C   0  0
    7.6415   -7.5697    0.0000 C   0  0
    7.6439   -5.9035    0.0000 C   0  0
    7.6439   -5.0785    0.0000 O   0  0
    7.6403   -8.3947    0.0000 C   0  0
    8.3542   -8.8082    0.0000 C   0  0
    9.0692   -8.3967    0.0000 C   0  0
    9.7831   -8.8103    0.0000 C   0  0
   10.4982   -8.3988    0.0000 C   0  0
   10.4994   -7.5738    0.0000 C   0  0
    9.7855   -7.1603    0.0000 C   0  0
    9.7867   -6.3353    0.0000 C   0  0
    9.0728   -5.9217    0.0000 C   0  0  2  0  0  0
    9.0740   -5.0967    0.0000 C   0  0
    8.3577   -6.3332    0.0000 O   0  0
    6.2080   -5.0872    0.0000 O   0  0
    4.7826   -7.5643    0.0000 O   0  0
    4.0685   -7.1512    0.0000 C   0  0
   11.2121   -8.8123    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
 20  8  1  0
 17 18  1  0
  5  4  2  0
 18 19  1  1
  8  9  2  0
 18 20  1  0
  4  1  1  0
  4 21  1  0
  7 10  2  0
  2 22  1  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 14 24  2  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00090>
6.48148606012211

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.8223   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8234   -5.1398    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1086   -5.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1104   -3.8997    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3950   -4.3088    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3948   -5.1399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3957   -5.3965    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3953   -4.0518    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8853   -4.7278    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6796   -4.4706    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6805   -3.6357    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8867   -3.3770    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3488   -4.9555    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3479   -5.7805    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1323   -6.0362    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6180   -5.3693    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1337   -4.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1084   -6.3777    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8227   -6.7904    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8225   -7.6154    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4430   -5.3701    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -5.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -6.0811    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3292   -6.0811    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7388   -6.7962    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5630   -6.7966    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9764   -6.0816    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5594   -5.3647    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7366   -5.3679    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5373   -6.3781    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2517   -6.7908    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9663   -6.3785    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2515   -7.6158    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6806   -6.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3952   -6.3789    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 32 34  2  0     0  0
 15 16  1  0     0  0
 33 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58004425151024

><pIC50 value against TTDS00090>
5.95546023960759

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   -2.7378  -19.9652    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0213  -19.5519    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0242  -18.7213    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7396  -18.3122    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7449  -17.4901    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0300  -17.0760    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0321  -16.2518    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7484  -15.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4639  -16.2597    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583  -17.0825    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2396  -19.8072    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.4526  -19.5523    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4529  -18.7244    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2410  -18.4702    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7251  -19.1418    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.4983  -17.6863    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.7519  -15.0156    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0392  -14.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3230  -15.0095    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0428  -13.7751    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6103  -14.5939    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1025  -15.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8147  -14.5922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8116  -13.7663    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0903  -13.3571    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6189  -13.7743    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5307  -15.0019    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2417  -15.4125    0.0000 F   0  0  0  0  0  0           0  0  0
    1.9419  -14.2867    0.0000 F   0  0  0  0  0  0           0  0  0
    1.1231  -15.7192    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
 27 29  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.60730304674033

><pIC50 value against TTDS00090>
5.89962945488244

$$$$

  SciTegic07111214002D

 30 33  0  0  0  0            999 V2000
   19.9902    1.5584    0.0000 C   0  0
   19.9891    0.7310    0.0000 N   0  0
   20.7039    0.3181    0.0000 C   0  0
   20.7021    1.9711    0.0000 C   0  0
   21.4175    1.5620    0.0000 N   0  0
   21.4177    0.7310    0.0000 C   0  0
   22.2082    0.4744    0.0000 N   0  0
   22.6965    1.1469    0.0000 C   0  0
   22.2077    1.8188    0.0000 C   0  0
   19.2757    1.9707    0.0000 C   0  0
   20.7041   -0.5069    0.0000 N   0  0
   20.0350   -0.9887    0.0000 C   0  0
   22.6891    2.4875    0.0000 C   0  0
   23.5095    2.4870    0.0000 C   0  0
   23.7610    3.2727    0.0000 N   0  0
   23.0914    3.7548    0.0000 N   0  0
   22.4262    3.2669    0.0000 C   0  0
   19.2476   -0.7307    0.0000 C   0  0
   18.7600   -1.3962    0.0000 C   0  0
   19.2422   -2.0656    0.0000 N   0  0
   20.0279   -1.8138    0.0000 S   0  0
   17.9349   -1.3931    0.0000 C   0  0
   17.4485   -2.0595    0.0000 N   0  0
   16.6268   -2.0595    0.0000 C   0  0
   16.3703   -2.8435    0.0000 C   0  0
   17.0367   -3.3299    0.0000 C   0  0
   17.7051   -2.8463    0.0000 C   0  0
   16.6167   -4.0417    0.0000 F   0  0
   17.4417   -4.0417    0.0000 F   0  0
   25.1312    1.5625    0.0000 Cl  0  0
  3  6  1  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
  3 11  1  0
 11 12  1  0
  2  3  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  9 13  1  0
 26 28  1  0
 13 14  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
6.25963731050576

><pIC50 value against TTDS00090>
7.11918640771921

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -3.3669  -11.0235    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6505  -10.6102    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6534   -9.7797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3687   -9.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3741   -8.5484    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6592   -8.1344    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6613   -7.3101    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3775   -6.8990    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0931   -7.3180    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0875   -8.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8688  -10.8655    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0818  -10.6107    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0820   -9.7827    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8702   -9.5285    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3543  -10.2002    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.1275   -8.7447    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3811   -6.0740    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6684   -5.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9522   -6.0678    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6720   -4.8334    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2395   -5.6522    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5267   -6.0654    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1855   -5.6505    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1824   -4.8246    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5389   -4.4154    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2481   -4.8326    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9664   -4.4268    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9016   -6.0603    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.88605664769316

><pIC50 value against TTDS00090>
7.65757731917779

$$$$

  SciTegic01161211253D

 30 33  0  0  0  0            999 V2000
    3.7096  -14.6579    0.0000 N   0  0
    4.3785  -14.1758    0.0000 C   0  0
    4.1218  -13.3880    0.0000 C   0  0
    3.2974  -13.3880    0.0000 C   0  0
    3.0408  -14.1758    0.0000 C   0  0
    0.1068  -15.6682    0.0000 C   0  0
    0.1056  -16.4951    0.0000 C   0  0
    0.8200  -16.9077    0.0000 C   0  0
    0.8181  -15.2558    0.0000 C   0  0
    1.5330  -15.6646    0.0000 C   0  0
    1.5333  -16.4905    0.0000 C   0  0
    2.3189  -16.7455    0.0000 N   0  0
    2.8042  -16.0772    0.0000 C   0  0
    2.3193  -15.4080    0.0000 C   0  0
    3.6286  -16.0769    0.0000 O   0  0
    2.3243  -14.5837    0.0000 C   0  0
   -0.6087  -16.9067    0.0000 N   0  0
   -1.3223  -16.4940    0.0000 C   0  0
   -2.0366  -16.9056    0.0000 N   0  0
   -1.3216  -15.6695    0.0000 O   0  0
   -2.7502  -16.4928    0.0000 C   0  0
   -2.7448  -15.6673    0.0000 C   0  0
   -3.4576  -15.2546    0.0000 C   0  0
   -4.1729  -15.6663    0.0000 C   0  0
   -4.1709  -16.4951    0.0000 C   0  0
   -3.4575  -16.9041    0.0000 C   0  0
   -4.8871  -15.2545    0.0000 O   0  0
   -4.8875  -14.4301    0.0000 C   0  0
   -4.8837  -16.9093    0.0000 O   0  0
   -5.5988  -16.4990    0.0000 C   0  0
  2  3  2  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 25 29  1  0
 14 10  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDS00090>
8.92081875395237

$$$$

          11290714372D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -3.2734  -11.0462    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5573  -10.6331    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5602   -9.8030    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2752   -9.3942    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7743  -10.8883    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9878  -10.6335    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9881   -9.8061    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7757   -9.5521    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2595  -10.2233    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2796   -8.5731    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5648   -8.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5663   -7.3360    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2819   -6.9245    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9974   -7.3429    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9923   -8.1652    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0328   -8.7686    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2848   -6.1000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5722   -5.6853    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5752   -4.8607    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8567   -6.0949    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1441   -5.6801    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4296   -6.0936    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2824   -5.6795    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2799   -4.8540    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4406   -4.4446    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1497   -4.8610    0.0000 C   0  0  0  0  0  0           0  0  0
 12 13  2  0     0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  4 10  1  0     0  0
  3  4  2  0     0  0
  8 16  1  0     0  0
  5  6  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  6  7  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.19382002601611

><pIC50 value against TTDS00090>
7.26760624017703

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.7422   -6.7944    0.0000 C   0  0
   -3.7435   -7.6212    0.0000 C   0  0
   -3.0312   -8.0335    0.0000 C   0  0
   -2.3127   -7.6206    0.0000 C   0  0
   -2.3158   -6.7904    0.0000 C   0  0
   -3.0332   -6.3820    0.0000 C   0  0
   -3.0322   -8.8528    0.0000 C   0  0
   -3.0364  -10.5005    0.0000 C   0  0
   -2.3196  -10.0852    0.0000 C   0  0
   -2.3215   -9.2632    0.0000 C   0  0
   -3.0371   -5.5579    0.0000 N   0  0
   -2.3253   -5.1425    0.0000 C   0  0
   -2.3292   -4.3184    0.0000 O   0  0
   -1.6097   -5.5513    0.0000 N   0  0
   -0.8979   -5.1358    0.0000 C   0  0
   -0.1815   -5.5477    0.0000 C   0  0
    0.5297   -5.1330    0.0000 C   0  0
    0.5263   -4.3080    0.0000 C   0  0
   -0.1943   -3.8994    0.0000 C   0  0
   -0.9027   -4.3164    0.0000 C   0  0
   -3.7500  -10.0865    0.0000 C   0  0
   -3.7445   -9.2601    0.0000 C   0  0
   -4.5288   -8.9994    0.0000 C   0  0
   -5.0190   -9.6648    0.0000 N   0  0
   -4.5377  -10.3365    0.0000 N   0  0
   -4.7782   -8.2139    0.0000 N   0  0
   -0.1790   -6.3718    0.0000 F   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
M  END

><pIC50 value against TTDS00008>
7.08618614761628

><pIC50 value against TTDS00090>
6.80410034759077

$$$$

  CDK    9/16/09,9:47

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.9143   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9143   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -4.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6284   -3.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3385   -3.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -4.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -4.7874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667   -4.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7651   -3.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0496   -3.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -4.7938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4827   -4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0463   -2.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7584   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4760   -2.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849   -1.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1880   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4728   -0.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7546   -1.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6176   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3362   -0.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6204   -1.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6433   -0.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2288    0.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4211    0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8070    0.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560   -1.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6631    1.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4884    0.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9208    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5331    2.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028    2.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2719    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4631   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7984   -1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2015   -1.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0640   -1.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5390   -0.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   -0.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  1  0  0  0  0 
  5  4  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5 10  2  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 
  2 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 10 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 19  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
 20 21  1  0  0  0  0 
 20 22  2  0  0  0  0 
 21 23  2  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 21  1  0  0  0  0 
 26 27  2  0  0  0  0 
 23 28  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  2  0  0  0  0 
 34 29  1  0  0  0  0 
 25 29  1  0  0  0  0 
 24 35  1  0  0  0  0 
 35 36  1  0  0  0  0 
 36 37  1  0  0  0  0 
  1  2  1  0  0  0  0 
 36 38  1  0  0  0  0 
  1  4  2  0  0  0  0 
 36 39  1  0  0  0  0 
  2  3  2  0  0  0  0 
 17 40  1  0  0  0  0 
 40 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.16115090926275

><pIC50 value against TTDS00090>
6.40782324260413

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   10.8706  -11.0860    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5870  -10.6727    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5841   -9.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8688   -9.4330    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8634   -8.6109    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5783   -8.1969    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5762   -7.3726    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8600   -6.9615    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1444   -7.3805    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1500   -8.2034    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3687  -10.9280    0.0000 S   0  0  0  0  0  0           0  0  0
   10.1557  -10.6732    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1555   -9.8452    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3673   -9.5910    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8832  -10.2627    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1100   -8.8072    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8564   -6.1365    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5691   -5.7209    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2853   -6.1303    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5655   -4.8959    0.0000 O   0  0  0  0  0  0           0  0  0
   12.9980   -5.7147    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7108   -6.1279    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4230   -5.7130    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4199   -4.8871    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6986   -4.4779    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9894   -4.8951    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2711   -4.4893    0.0000 F   0  0  0  0  0  0           0  0  0
   15.1391   -6.1228    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2020403562628

><pIC50 value against TTDS00090>
5.82390874094432

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    7.7878  -12.1334    0.0000 C   0  0
    1.1209  -12.7225    0.0000 C   0  0
    1.1199  -13.5519    0.0000 C   0  0
    1.8367  -13.9691    0.0000 C   0  0
    2.5547  -13.5515    0.0000 C   0  0
    2.5524  -12.7197    0.0000 C   0  0
    1.8352  -12.3119    0.0000 C   0  0
    3.2680  -12.3049    0.0000 C   0  0
    4.0253  -12.6332    0.0000 C   0  0
    4.5744  -12.0154    0.0000 C   0  0
    4.1597  -11.2999    0.0000 N   0  0
    3.3510  -11.4776    0.0000 N   0  0
    5.3977  -12.0986    0.0000 N   0  0
    5.7390  -12.8535    0.0000 C   0  0
    5.2537  -13.5253    0.0000 O   0  0
    6.5632  -12.8517    0.0000 C   0  0
    6.9734  -13.5673    0.0000 C   0  0
    7.7968  -13.5659    0.0000 C   0  0
    8.2098  -12.8502    0.0000 C   0  0
    6.9680  -12.1394    0.0000 C   0  0
    0.4078  -12.3094    0.0000 N   0  0
   -0.3065  -12.7204    0.0000 S   0  0
   -1.0196  -12.3072    0.0000 C   0  0
   -1.0160  -11.4841    0.0000 C   0  0
   -1.7282  -11.0711    0.0000 C   0  0
   -2.4435  -11.4822    0.0000 C   0  0
   -2.4421  -12.3105    0.0000 C   0  0
   -1.7293  -12.7198    0.0000 C   0  0
    0.1026  -13.4308    0.0000 O   0  0
   -0.7215  -13.4308    0.0000 O   0  0
    8.1942  -11.4165    0.0000 N   0  0
    9.0175  -11.4154    0.0000 C   0  0
    9.4238  -10.7026    0.0000 C   0  0
    9.0096   -9.9898    0.0000 N   0  0
    8.1845   -9.9943    0.0000 C   0  0
    7.7737  -10.7117    0.0000 C   0  0
    9.4186   -9.2743    0.0000 C   0  0
 18 19  2  0
 19  1  1  0
  5  6  1  0
  1 20  2  0
 20 16  1  0
  3  4  1  0
  2 21  1  0
  9 10  2  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11 12  1  0
 23 24  2  0
 12  8  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 10 13  1  0
 26 27  1  0
  7  2  1  0
 27 28  2  0
 28 23  1  0
 13 14  1  0
 22 29  2  0
  2  3  2  0
 22 30  2  0
 14 15  2  0
  1 31  1  0
 31 32  1  0
  6  8  1  0
 14 16  1  0
  8  9  1  0
 16 17  2  0
  4  5  2  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDS00090>
7.18708664335714

$$$$

  SciTegic01161211253D

 32 35  0  0  0  0            999 V2000
   15.6152   -2.5790    0.0000 N   0  0
   16.2840   -2.0968    0.0000 C   0  0
   16.0274   -1.3090    0.0000 C   0  0
   15.2029   -1.3090    0.0000 C   0  0
   14.9462   -2.0968    0.0000 C   0  0
   12.0120   -3.5894    0.0000 C   0  0
   12.0108   -4.4163    0.0000 C   0  0
   12.7253   -4.8290    0.0000 C   0  0
   12.7234   -3.1770    0.0000 C   0  0
   13.4384   -3.5858    0.0000 C   0  0
   13.4387   -4.4117    0.0000 C   0  0
   14.2243   -4.6667    0.0000 N   0  0
   14.7095   -3.9984    0.0000 C   0  0
   14.2247   -3.3291    0.0000 C   0  0
   15.5341   -3.9981    0.0000 O   0  0
   14.2297   -2.5047    0.0000 C   0  0
   11.2966   -4.8280    0.0000 N   0  0
   10.5828   -4.4152    0.0000 C   0  0
    9.8685   -4.8269    0.0000 N   0  0
   10.5835   -3.5907    0.0000 O   0  0
    9.1548   -4.4140    0.0000 C   0  0
    9.1602   -3.5885    0.0000 C   0  0
    8.4473   -3.1758    0.0000 C   0  0
    7.7320   -3.5875    0.0000 C   0  0
    7.7340   -4.4163    0.0000 C   0  0
    8.4474   -4.8254    0.0000 C   0  0
    7.0177   -3.1757    0.0000 O   0  0
    7.0173   -2.3512    0.0000 C   0  0
   16.4285   -0.5881    0.0000 C   0  0
   14.7184   -0.6418    0.0000 C   0  0
   17.2529   -0.5749    0.0000 O   0  0
   16.0049    0.1193    0.0000 O   0  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 14 10  1  0
  3 29  1  0
  2  3  2  0
  4 30  1  0
 13 15  2  0
 29 31  1  0
  7  8  1  0
 29 32  2  0
M  END

><pIC50 value against TTDS00008>
9.30102999566398

><pIC50 value against TTDS00090>
9.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.6581  -25.5319    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3745  -25.1185    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3716  -24.2880    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6563  -23.8789    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6509  -23.0567    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3658  -22.6427    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3637  -21.8185    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6475  -21.4073    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9319  -21.8264    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375  -22.6492    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1562  -25.3738    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9432  -25.1190    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9430  -24.2911    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1548  -24.0368    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6707  -24.7085    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8975  -23.2530    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6439  -20.5823    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3566  -20.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0728  -20.5761    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3530  -19.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7855  -20.1605    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4983  -20.5737    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2105  -20.1588    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2074  -19.3330    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4861  -18.9237    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7769  -19.3410    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9195  -18.9164    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6363  -19.3249    0.0000 C   0  0  3  0  0  0           0  0  0
   11.3458  -19.7333    0.0000 F   0  0  0  0  0  0           0  0  0
   11.0464  -18.6090    0.0000 F   0  0  0  0  0  0           0  0  0
   10.2318  -20.0439    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 24 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.3767507096021

><pIC50 value against TTDS00090>
7.56863623584101

$$$$

          11290714372D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   11.4789  -26.4152    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1953  -26.0019    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1925  -25.1713    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4771  -24.7622    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9770  -26.2572    0.0000 N   0  0  3  0  0  0           0  0  0
   10.7641  -26.0023    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7638  -25.1744    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9756  -24.9202    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4915  -25.5918    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4727  -23.9406    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1879  -23.5271    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1863  -22.7028    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4704  -22.2911    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7545  -22.7097    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7595  -23.5325    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7184  -24.1363    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4674  -21.4661    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1804  -21.0511    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1775  -20.2261    0.0000 O   0  0  0  0  0  0           0  0  0
   12.8964  -21.4610    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6094  -21.0459    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3243  -21.4597    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0368  -21.0453    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0342  -20.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3133  -19.8097    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6037  -20.2264    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7225  -27.0419    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9157  -27.2139    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3633  -26.6011    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5564  -26.7731    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3251  -22.2847    0.0000 F   0  0  0  0  0  0           0  0  0
   14.3074  -18.9847    0.0000 C   0  0  0  0  0  0           0  0  0
  4 10  1  0     0  0
  3  4  2  0     0  0
  8 16  1  0     0  0
  5  6  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  6  7  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  2  0     0  0
  5 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 22 31  1  0     0  0
 15 10  1  0     0  0
 25 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.51004152057517

><pIC50 value against TTDS00090>
6.31875876262441

$$$$

          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    1.1944  -18.0443    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6903  -17.3851    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3674  -16.6259    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5092  -17.4849    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8633  -15.9668    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6819  -16.0700    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1776  -15.4116    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8548  -14.6515    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0313  -14.5538    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5393  -15.2132    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3469  -19.4484    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3480  -20.2756    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333  -20.6885    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6351  -19.0356    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9188  -20.2710    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9198  -19.4447    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2717  -18.9229    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2663  -20.7874    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.4622  -19.1005    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4566  -20.5984    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1016  -19.8470    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9515  -18.4535    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1343  -18.5740    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3768  -17.9273    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0717  -17.1599    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7491  -17.0429    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2566  -17.6906    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6376  -18.2107    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7058  -13.7959    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3811  -12.9531    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4425  -13.4246    0.0000 F   0  0  0  0  0  0           0  0  0
    0.9721  -14.1729    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4572  -16.4181    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
  8  9  1  0     0  0
 15 18  1  0     0  0
  3  5  1  0     0  0
 17 19  2  0     0  0
  9 10  2  0     0  0
 18 20  1  0     0  0
 10  5  1  0     0  0
 19 21  1  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
  5  6  2  0     0  0
 22 23  2  0     0  0
 11 12  2  0     0  0
 23 24  1  0     0  0
  1  2  1  0     0  0
 24 25  2  0     0  0
 12 13  1  0     0  0
 25 26  1  0     0  0
 13 15  2  0     0  0
 26 27  2  0     0  0
 27 22  1  0     0  0
 19 22  1  0     0  0
  6  7  1  0     0  0
 14 28  1  0     0  0
 24  1  1  0     0  0
 16 14  2  0     0  0
  9 29  1  0     0  0
 14 11  1  0     0  0
 29 30  1  0     0  0
  2  4  2  0     0  0
 29 31  1  0     0  0
  7  8  2  0     0  0
 29 32  1  0     0  0
 15 16  1  0     0  0
 25 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00090>
6.86966623150499

$$$$

  SciTegic05061116452D

 24 25  0  0  0  0            999 V2000
   13.8944   -6.8541    0.0000 C   0  0
   13.8932   -7.6815    0.0000 C   0  0
   14.6081   -8.0944    0.0000 C   0  0
   14.6063   -6.4414    0.0000 C   0  0
   15.3216   -6.8505    0.0000 C   0  0
   15.3204   -7.6836    0.0000 C   0  0
   16.0373   -8.0988    0.0000 C   0  0
   16.0397   -6.4327    0.0000 C   0  0
   16.0398   -5.6077    0.0000 O   0  0
   16.0361   -8.9238    0.0000 C   0  0
   16.7500   -9.3374    0.0000 C   0  0
   17.4651   -8.9259    0.0000 C   0  0
   18.1790   -9.3394    0.0000 C   0  0
   18.8940   -8.9279    0.0000 C   0  0
   18.8952   -8.1029    0.0000 C   0  0
   18.1813   -7.6894    0.0000 C   0  0
   18.1825   -6.8644    0.0000 C   0  0
   17.4686   -6.4509    0.0000 C   0  0  2  0  0  0
   17.4698   -5.6259    0.0000 C   0  0
   16.7536   -6.8624    0.0000 O   0  0
   14.6038   -5.6164    0.0000 O   0  0
   13.1784   -8.0934    0.0000 O   0  0
   12.4643   -7.6804    0.0000 C   0  0
   19.6079   -9.3415    0.0000 O   0  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
 20  8  1  0
 17 18  1  0
  5  4  2  0
 18 19  1  1
  8  9  2  0
 18 20  1  0
  4  1  1  0
  4 21  1  0
  7 10  1  0
  2 22  1  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 14 24  2  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDS00090>
6.48148606012211

$$$$

  Mrv0541 04051115152D          

 26 30  0  0  0  0            999 V2000
   -0.0881    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7938    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
 20  1  1  0  0  0  0
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 21  3  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 16 12  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

  SciTegic01161211252D

 22 25  0  0  0  0            999 V2000
   -4.1155   -0.4960    0.0000 C   0  0
   -4.1167   -1.3237    0.0000 C   0  0
   -3.4016   -1.7367    0.0000 C   0  0
   -3.4034   -0.0830    0.0000 C   0  0
   -2.6877   -0.4924    0.0000 C   0  0
   -2.6874   -1.3237    0.0000 C   0  0
   -1.8967   -1.5804    0.0000 N   0  0
   -1.4081   -0.9076    0.0000 C   0  0
   -1.8971   -0.2353    0.0000 C   0  0
   -0.5828   -0.9073    0.0000 C   0  0
   -0.0992   -1.5751    0.0000 C   0  0
    0.6857   -1.3198    0.0000 N   0  0
   -0.3546   -2.3599    0.0000 O   0  0
   -0.0996   -0.2398    0.0000 C   0  0
    0.6851   -0.4945    0.0000 C   0  0
    1.2960    0.0572    0.0000 C   0  0
    1.1234    0.8638    0.0000 C   0  0
    0.3344    1.1157    0.0000 C   0  0
   -0.2731    0.5623    0.0000 C   0  0
   -1.6423    0.5497    0.0000 N   0  0
   -2.1947    1.1628    0.0000 O   0  0
    0.1585    1.9220    0.0000 F   0  0
 10 11  1  0
  5  6  1  0
 11 12  1  0
 12 15  1  0
 14 10  1  0
  2  3  1  0
 11 13  2  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  1  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
  9 20  2  0
  4  1  1  0
 20 21  1  0
  8 10  2  0
 18 22  1  0
M  END

><pIC50 value against TTDS00008>
5.8153085691824

><pIC50 value against TTDS00090>
7.82390874094432

$$$$

  SciTegic04301217312D

 34 37  0  0  0  0            999 V2000
   -1.2591   -8.5990    0.0000 C   0  0
   -1.2602   -9.4260    0.0000 C   0  0
   -0.5458   -9.8386    0.0000 C   0  0
   -0.5476   -8.1866    0.0000 C   0  0
    0.1722   -9.4231    0.0000 C   0  0
    0.1674   -8.5954    0.0000 C   0  0
    0.8280   -9.9373    0.0000 N   0  0
    1.6382   -9.7443    0.0000 C   0  0
    1.9903   -8.9900    0.0000 C   0  0
    0.8096   -8.0726    0.0000 C   0  0
    1.6257   -8.2441    0.0000 C   0  0
    2.1803   -7.6237    0.0000 C   0  0
    1.9200   -6.8317    0.0000 N   0  0
    1.1000   -6.6635    0.0000 C   0  0
    0.5489   -7.2851    0.0000 N   0  0
    0.8393   -5.8812    0.0000 N   0  0
    0.0315   -5.7158    0.0000 C   0  0
   -0.2239   -4.9334    0.0000 C   0  0
   -1.0308   -4.7679    0.0000 C   0  0
   -1.5788   -5.3851    0.0000 C   0  0
   -1.3142   -6.1706    0.0000 C   0  0
   -0.5080   -6.3324    0.0000 C   0  0
    2.1592  -10.3834    0.0000 S   0  0
   -1.8592   -6.7893    0.0000 C   0  0
   -2.6675   -6.6268    0.0000 C   0  0
   -3.2124   -7.2455    0.0000 C   0  0
   -4.0207   -7.0830    0.0000 N   0  0
   -4.5657   -7.7018    0.0000 C   0  0
   -4.2842   -6.3017    0.0000 C   0  0
    0.3253   -4.3185    0.0000 C   0  0
    1.1325   -4.4865    0.0000 F   0  0
    0.0673   -3.5353    0.0000 F   0  0
    0.9078   -3.7311    0.0000 F   0  0
   -1.9745   -9.8376    0.0000 Cl  0  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
 30 31  1  0
 14 15  2  0
 30 32  1  0
 15 10  1  0
 30 33  1  0
  5  7  1  0
  2 34  1  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDS00090>
5.2518119729938

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -3.3473   -9.3129    0.0000 C   0  0
   -3.3486  -10.1406    0.0000 C   0  0
   -2.6356  -10.5535    0.0000 C   0  0
   -1.9164  -10.1400    0.0000 C   0  0
   -1.9194   -9.3090    0.0000 C   0  0
   -2.6376   -8.9002    0.0000 C   0  0
   -2.6366  -11.3735    0.0000 C   0  0
   -2.6408  -13.0229    0.0000 C   0  0
   -1.9233  -12.6072    0.0000 C   0  0
   -1.9252  -11.7843    0.0000 C   0  0
   -2.6414   -8.0753    0.0000 N   0  0
   -1.9290   -7.6594    0.0000 C   0  0
   -1.9329   -6.8344    0.0000 O   0  0
   -1.2126   -8.0686    0.0000 N   0  0
   -0.5000   -7.6528    0.0000 C   0  0
    0.2170   -8.0649    0.0000 C   0  0
    0.9290   -7.6498    0.0000 C   0  0
    0.9256   -6.8239    0.0000 C   0  0
    0.2043   -6.4150    0.0000 C   0  0
   -0.5049   -6.8325    0.0000 C   0  0
   -3.3551  -12.6084    0.0000 C   0  0
   -3.3496  -11.7811    0.0000 C   0  0
   -4.1348  -11.5202    0.0000 C   0  0
   -4.6255  -12.1863    0.0000 N   0  0
   -4.1437  -12.8588    0.0000 N   0  0
   -4.3843  -10.7340    0.0000 N   0  0
    1.6452   -8.0593    0.0000 C   0  0
   -2.6411  -13.8479    0.0000 O   0  0
   -3.3557  -14.2601    0.0000 C   0  0
   -3.3560  -15.0851    0.0000 C   0  0
   -4.0705  -15.4974    0.0000 N   0  0
   -4.0707  -16.3223    0.0000 C   0  0
   -4.7848  -15.0847    0.0000 C   0  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
  8 28  1  0
 12 13  2  0
 28 29  1  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  1  0
  7 22  2  0
 31 32  1  0
 14 15  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00090>
7.13667713987954

$$$$

          11290715552D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
   -3.9306  -10.4125    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9318  -11.2398    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2169  -11.6527    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2187   -9.9997    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5034  -10.4088    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4985  -11.2399    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7066  -11.4921    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4395  -10.5578    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4417   -9.7300    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2298   -9.4764    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7145  -10.1475    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2261  -10.8159    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2293  -11.0409    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6466  -11.6518    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6563  -12.4711    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3731  -12.8787    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3812  -13.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6716  -14.1217    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9523  -13.7157    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9426  -12.8881    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6808  -14.9466    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2353  -11.8657    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0206  -12.1185    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5037  -11.4497    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0169  -10.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3287  -11.4473    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750  -11.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3875  -12.1603    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2125  -12.1603    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6221  -12.8754    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4464  -12.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8597  -12.1607    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4428  -11.4439    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6199  -11.4471    0.0000 C   0  0  0  0  0  0           0  0  0
 11  5  1  0     0  0
 11 12  2  0     0  0
  1  2  2  0     0  0
  5  4  2  0     0  0
 15 20  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 18 21  1  0     0  0
 13 22  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  8  9  2  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 13  1  0     0  0
 10 11  1  0     0  0
 24 26  1  0     0  0
 12  8  1  0     0  0
 26 27  3  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  8 13  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  2 14  1  0     0  0
 30 31  2  0     0  0
  6  7  1  0     0  0
 31 32  1  0     0  0
 14 15  1  0     0  0
 32 33  2  0     0  0
 15 16  1  0     0  0
 33 34  1  0     0  0
  7 12  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00090>
8.04575749056067

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.9875   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6125   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8042   -4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -5.1042    0.0000 S   0  0  0  0  0  0           0  0  0
    5.3292   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -5.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -6.2667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6125   -5.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4125   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -1.0792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6125   -0.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4625   -3.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1792   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.5667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2500   -4.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3042   -2.9125    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.7542   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7625   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9500   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0417    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    1.6958    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  1  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7 13  1  0     0  0
  8  2  2  0     0  0
  9  4  1  0     0  0
 10  5  2  0     0  0
 11  8  1  0     0  0
 12  9  2  0     0  0
 13 17  1  0     0  0
 14  7  1  0     0  0
 15  4  2  0     0  0
 16 11  2  0     0  0
 17 22  2  0     0  0
 18  7  2  0     0  0
 19 14  1  0     0  0
 20  8  1  0     0  0
 21  9  1  0     0  0
 22 15  1  0     0  0
 23 19  1  0     0  0
 24 23  2  0     0  0
 25 26  1  0     0  0
 26 19  2  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
  6  5  1  0     0  0
 12 17  1  0     0  0
 10 16  1  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00090>
7.22914798835786

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   14.0039   -3.1152    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7203   -2.7019    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7175   -1.8713    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0021   -1.4622    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9968   -0.6401    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7117   -0.2260    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7096    0.5982    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9933    1.0094    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2777    0.5903    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2833   -0.2325    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5020   -2.9572    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2891   -2.7023    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2888   -1.8744    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5006   -1.6202    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0165   -2.2918    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2434   -0.8363    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9898    1.8344    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7024    2.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4187    1.8405    0.0000 N   0  0  0  0  0  0           0  0  0
   14.6989    3.0749    0.0000 O   0  0  0  0  0  0           0  0  0
   16.1314    2.2561    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8442    1.8430    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5563    2.2578    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5532    3.0837    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8320    3.4929    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1227    3.0757    0.0000 C   0  0  0  0  0  0           0  0  0
   16.8255    4.3237    0.0000 Cl  0  0  0  0  0  0           0  0  0
   18.2654    3.5002    0.0000 F   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDS00090>
7.65757731917779

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -4.2866  -15.1877    0.0000 C   0  0
   -4.2878  -16.0153    0.0000 C   0  0
   -3.5750  -16.4281    0.0000 C   0  0
   -2.8557  -16.0147    0.0000 C   0  0
   -2.8589  -15.1838    0.0000 C   0  0
   -3.5770  -14.7749    0.0000 C   0  0
   -3.5760  -17.2482    0.0000 C   0  0
   -3.5802  -18.8975    0.0000 C   0  0
   -2.8627  -18.4817    0.0000 C   0  0
   -2.8646  -17.6590    0.0000 C   0  0
   -3.5808  -13.9500    0.0000 N   0  0
   -2.8683  -13.5342    0.0000 C   0  0
   -2.8722  -12.7093    0.0000 O   0  0
   -2.1521  -13.9434    0.0000 N   0  0
   -1.4395  -13.5275    0.0000 C   0  0
   -0.7225  -13.9398    0.0000 C   0  0
   -0.0106  -13.5247    0.0000 C   0  0
   -0.0140  -12.6989    0.0000 C   0  0
   -0.7353  -12.2899    0.0000 C   0  0
   -1.4443  -12.7073    0.0000 C   0  0
   -4.2944  -18.4830    0.0000 C   0  0
   -4.2889  -17.6558    0.0000 C   0  0
   -5.0739  -17.3949    0.0000 C   0  0
   -5.5647  -18.0609    0.0000 N   0  0
   -5.0828  -18.7332    0.0000 N   0  0
   -5.3236  -16.6086    0.0000 N   0  0
    0.7056  -13.9342    0.0000 C   0  0
    0.7090  -14.7591    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
8.22184874961636

><pIC50 value against TTDS00090>
7.25963731050576

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.3481  -23.3239    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3469  -24.1512    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0615  -24.5640    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0597  -22.9113    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7760  -24.1466    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750  -23.3203    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4229  -22.7987    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4283  -24.6627    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2324  -22.9762    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2379  -24.4739    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5930  -23.7226    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7430  -22.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5601  -22.4497    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0710  -21.8032    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7661  -21.0359    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9453  -20.9189    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4380  -21.5665    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0573  -22.0865    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2764  -20.3879    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0927  -20.5058    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6030  -19.8577    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3987  -21.2717    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4193  -19.9757    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7224  -20.7430    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5379  -20.8612    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0491  -20.2127    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7389  -19.4438    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9243  -19.3293    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2469  -18.7940    0.0000 Cl  0  0  0  0  0  0           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
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  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  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDS00090>
8.22184874961636

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.8267  -13.6322    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5426  -13.2191    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5398  -12.3890    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8249  -11.9802    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1123  -13.2195    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1089  -12.3911    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3199  -12.1384    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8357  -12.8106    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3254  -13.4787    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0620  -11.3552    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8223  -11.1600    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375  -10.7478    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5372   -9.9241    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8224   -9.5116    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1063   -9.9289    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1101  -10.7512    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8206   -8.6871    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5337   -8.2732    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5319   -7.4487    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2487   -8.6840    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9618   -8.2702    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6769   -8.6827    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3896   -8.2696    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3883   -7.4442    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6683   -7.0337    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9586   -7.4491    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6637   -6.2091    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0739  -14.2639    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  2  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
  9 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.74472749489669

><pIC50 value against TTDS00090>
8.39794000867204

$$$$

  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 TTDS00008>
8

><pIC50 value against TTDS00090>
8

$$$$

  SciTegic01161211253D

 36 41  0  0  0  0            999 V2000
   17.9830  -25.2639    0.0000 N   0  0
   18.6523  -24.7815    0.0000 C   0  0
   18.3955  -23.9932    0.0000 C   0  0
   17.5705  -23.9932    0.0000 C   0  0
   17.3137  -24.7815    0.0000 C   0  0
   14.3777  -26.2750    0.0000 C   0  0
   14.3766  -27.1023    0.0000 C   0  0
   15.0914  -27.5152    0.0000 C   0  0
   15.0896  -25.8622    0.0000 C   0  0
   15.8050  -26.2713    0.0000 C   0  0
   15.8052  -27.0978    0.0000 C   0  0
   16.5913  -27.3529    0.0000 N   0  0
   17.0770  -26.6841    0.0000 C   0  0
   16.5917  -26.0146    0.0000 C   0  0
   17.9020  -26.6838    0.0000 O   0  0
   16.5968  -25.1896    0.0000 C   0  0
   13.6618  -27.5143    0.0000 N   0  0
   12.9476  -27.1012    0.0000 C   0  0
   12.2328  -27.5131    0.0000 N   0  0
   12.9483  -26.2762    0.0000 O   0  0
   11.5187  -27.1001    0.0000 C   0  0
   11.5242  -26.2741    0.0000 C   0  0
   10.8109  -25.8611    0.0000 C   0  0
   10.0951  -26.2731    0.0000 C   0  0
   10.0971  -27.1023    0.0000 C   0  0
   10.8110  -27.5116    0.0000 C   0  0
    9.3830  -25.8636    0.0000 C   0  0
    9.3839  -25.0375    0.0000 C   0  0
    7.9579  -25.8677    0.0000 C   0  0
    8.6724  -26.2760    0.0000 C   0  0
    7.9548  -25.0384    0.0000 C   0  0
    8.6690  -24.6282    0.0000 C   0  0
    8.6698  -23.8064    0.0000 C   0  0
    7.9572  -23.3940    0.0000 C   0  0
    7.2423  -23.8092    0.0000 C   0  0
    7.2450  -24.6296    0.0000 C   0  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 12 13  1  0
 27 28  2  0
 28 32  1  0
 13 14  1  0
 31 29  1  0
 14 10  1  0
 29 30  2  0
 30 27  1  0
 24 27  1  0
  2  3  2  0
 13 15  2  0
 31 32  1  0
  7  8  1  0
 32 33  2  0
 14 16  2  0
 33 34  1  0
  8 11  2  0
 34 35  2  0
  7 17  1  0
 35 36  1  0
 36 31  2  0
M  END

><pIC50 value against TTDS00008>
7.65560772631489

><pIC50 value against TTDS00090>
8.82390874094432

$$$$

  CDK    9/16/09,9:46

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.0234    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8487    1.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4340    2.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827    2.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3266    0.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0720   -0.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -0.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1518    0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4004   -0.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7545    0.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5012    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7009    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5363    0.7163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8692   -0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251   -1.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0774   -1.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2565   -1.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4064    0.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  7  8  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  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 
  9 11  1  0  0  0  0 
 18 19  2  0  0  0  0 
 10  7  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  7  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
  1 16  1  0  0  0  0 
  4  5  1  0  0  0  0 
 20 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
  1  2  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  1  0  0  0  0 
 18 26  1  0  0  0  0 
  5  6  2  0  0  0  0 
 26 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDS00090>
5.21467016498923

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    2.2914  -18.8902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0078  -18.4769    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0050  -17.6463    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2896  -17.2372    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2843  -16.4151    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9992  -16.0010    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9971  -15.1768    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2808  -14.7656    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5652  -15.1847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5708  -16.0075    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7895  -18.7322    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5766  -18.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5763  -17.6494    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7881  -17.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3040  -18.0668    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5309  -16.6113    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2772  -13.9406    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9899  -13.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7062  -13.9345    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9864  -12.7001    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4189  -13.5189    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1317  -13.9320    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8438  -13.5172    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8407  -12.6913    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1195  -12.2821    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4102  -12.6993    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2931  -19.7129    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0075  -20.1256    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5599  -13.9269    0.0000 Cl  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  1 27  1  0     0  0
  6  7  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDS00090>
7.52287874528034

$$$$

  SciTegic02161213572D

 33 37  0  0  0  0            999 V2000
   21.9478  -18.0021    0.0000 N   0  0
   14.1387  -21.0908    0.0000 C   0  0
   14.1377  -21.9124    0.0000 C   0  0
   14.8400  -22.3188    0.0000 C   0  0
   14.8384  -20.6808    0.0000 C   0  0
   16.3294  -22.1630    0.0000 N   0  0
   16.8065  -21.4991    0.0000 C   0  0
   16.3290  -20.8356    0.0000 C   0  0
   15.5488  -21.0875    0.0000 C   0  0
   15.5490  -21.9116    0.0000 C   0  0
   17.6260  -21.4990    0.0000 O   0  0
   16.5828  -20.0595    0.0000 C   0  0
   17.3786  -19.8874    0.0000 C   0  0
   17.9898  -20.4303    0.0000 C   0  0
   18.6917  -20.0240    0.0000 C   0  0
   18.2903  -17.3068    0.0000 C   0  0
   17.4771  -17.6355    0.0000 C   0  0
   17.2559  -18.4372    0.0000 C   0  0
   19.0292  -17.7398    0.0000 C   0  0
   19.1349  -18.5820    0.0000 C   0  0
   18.5189  -19.2163    0.0000 C   0  0
   17.7114  -19.1402    0.0000 C   0  0
   19.4553  -20.3624    0.0000 C   0  0
   19.9304  -18.8480    0.0000 O   0  0
   13.4154  -20.6732    0.0000 F   0  0
   20.5459  -18.2961    0.0000 C   0  0
   21.3318  -18.5534    0.0000 C   0  0
   22.7564  -18.1728    0.0000 C   0  0  1  0  0  0
   23.1719  -17.4580    0.0000 C   0  0
   22.6206  -16.8420    0.0000 C   0  0
   21.8644  -17.1760    0.0000 C   0  0
   23.0921  -18.9285    0.0000 C   0  0
   23.9144  -19.0156    0.0000 O   0  0
  4 10  2  0
  2  3  2  0
  9  5  2  0
  6  7  1  0
  8  9  1  0
 10  6  1  0
  5  2  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 20 21  1  0
 21 22  1  0
 22 18  2  0
 19 20  2  0
  7 11  2  0
 15 23  1  0
  9 10  1  0
 20 24  1  0
  8 12  2  3
  2 25  1  0
 24 26  1  0
 12 13  1  0
 26 27  1  0
 27  1  1  0
  1 28  1  0
  3  4  1  0
 14 15  1  0
  7  8  1  0
 13 14  2  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31  1  1  0
 15 21  2  0
 28 32  1  1
 22 13  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00008>
6.73048705578208

><pIC50 value against TTDS00090>
7.15490195998574

$$$$

  SciTegic01161211253D

 33 37  0  0  0  0            999 V2000
   15.9482  -19.8205    0.0000 N   0  0
   16.6175  -19.3380    0.0000 C   0  0
   16.3607  -18.5498    0.0000 C   0  0
   15.5358  -18.5498    0.0000 C   0  0
   15.2790  -19.3380    0.0000 C   0  0
   12.3433  -20.8314    0.0000 C   0  0
   12.3421  -21.6587    0.0000 C   0  0
   13.0569  -22.0715    0.0000 C   0  0
   13.0550  -20.4186    0.0000 C   0  0
   13.7703  -20.8278    0.0000 C   0  0
   13.7706  -21.6541    0.0000 C   0  0
   14.5567  -21.9093    0.0000 N   0  0
   15.0422  -21.2405    0.0000 C   0  0
   14.5571  -20.5710    0.0000 C   0  0
   15.8671  -21.2402    0.0000 O   0  0
   14.5621  -19.7461    0.0000 C   0  0
   11.6274  -22.0706    0.0000 N   0  0
   10.9133  -21.6575    0.0000 C   0  0
   10.1986  -22.0695    0.0000 N   0  0
   10.9140  -20.8326    0.0000 O   0  0
    9.4845  -21.6564    0.0000 C   0  0
    9.4899  -20.8305    0.0000 C   0  0
    8.7767  -20.4175    0.0000 C   0  0
    8.0610  -20.8295    0.0000 C   0  0
    8.0630  -21.6587    0.0000 C   0  0
    8.7768  -22.0679    0.0000 C   0  0
    7.3463  -20.4174    0.0000 O   0  0
    7.3459  -19.5925    0.0000 C   0  0
    8.0606  -19.1834    0.0000 C   0  0
    8.0605  -18.3593    0.0000 C   0  0
    7.3453  -17.9464    0.0000 C   0  0
    6.6287  -18.3637    0.0000 C   0  0
    6.6324  -19.1864    0.0000 C   0  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 14 10  1  0
 29 30  1  0
  2  3  2  0
 30 31  2  0
 13 15  2  0
 31 32  1  0
  7  8  1  0
 32 33  2  0
 33 28  1  0
M  END

><pIC50 value against TTDS00008>
7.5016894462104

><pIC50 value against TTDS00090>
9.09691001300806

$$$$

          11280715492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    3.3674   -9.7136    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3660  -10.5391    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0772  -10.9509    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0752   -9.3020    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7965  -10.5361    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7915   -9.7097    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4371   -9.1846    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4517  -11.0493    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2477   -9.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6120  -10.1031    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2606  -10.8544    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7353  -11.5323    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5614  -11.4602    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9106  -10.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4337  -10.0295    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7299  -10.6292    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2046  -11.3013    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0239  -11.2264    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8598  -12.0484    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3345  -12.7205    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9879  -13.4644    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4618  -14.1361    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2821  -14.0615    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6263  -13.3094    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1502  -12.6408    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7577  -14.7329    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1167  -14.8830    0.0000 C   0  0  3  0  0  0           0  0  0
    8.6989  -15.5876    0.0000 F   0  0  0  0  0  0           0  0  0
    9.8450  -15.2659    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3866  -14.5038    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0714   -8.4792    0.0000 Cl  0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 10  2  0     0  0
  1  2  2  0     0  0
 14 16  1  0     0  0
  5  8  1  0     0  0
 16 17  1  0     0  0
  6  4  2  0     0  0
 17 18  2  0     0  0
  7  9  2  0     0  0
 17 19  1  0     0  0
  8 11  1  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 10 11  1  0     0  0
 23 24  1  0     0  0
  2  3  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 11 12  2  0     0  0
 23 26  1  0     0  0
  5  6  1  0     0  0
 22 27  1  0     0  0
 12 13  1  0     0  0
 27 28  1  0     0  0
  3  5  2  0     0  0
 27 29  1  0     0  0
 13 14  2  0     0  0
 27 30  1  0     0  0
  6  7  1  0     0  0
  4 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.02227639471115

><pIC50 value against TTDS00090>
6.34678748622466

$$$$

          08180812472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -4.5806  -22.4541    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5818  -23.2815    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8669  -23.6944    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8687  -22.0414    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1523  -23.2769    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1534  -22.4505    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5052  -21.9287    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4999  -23.7932    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6956  -22.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6900  -23.6043    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3350  -22.8528    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1849  -21.4591    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3676  -21.5797    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1434  -20.9330    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1616  -20.1655    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9826  -20.0485    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4900  -20.6963    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8712  -21.2164    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3488  -19.5174    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1653  -19.6353    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6757  -18.9871    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4715  -20.4014    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4923  -19.1051    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7953  -19.8726    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6110  -19.9908    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1223  -19.3422    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8122  -18.5731    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9973  -18.4586    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9390  -19.4590    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7333  -19.6708    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1040  -18.6507    0.0000 F   0  0  0  0  0  0           0  0  0
    4.7773  -20.2680    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  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  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 26 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00090>
8.04575749056067

$$$$

  CDK    9/16/09,9:48

 30 34  0  0  0  0  0  0  0  0999 V2000
    1.4653   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -5.5698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772   -3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8927   -4.3258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -5.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -5.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6815   -4.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528   -3.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7539   -3.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6752   -3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -3.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420   -4.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -2.6802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1151   -3.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8326   -4.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5482   -3.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2576   -4.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -5.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5587   -5.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408   -5.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   -6.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -6.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577   -7.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665   -7.7583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -7.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540   -6.3568    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 
  1 10  1  0  0  0  0 
  5  4  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  2  0  0  0  0 
 16 17  1  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  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9  5  1  0  0  0  0 
  4  1  2  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 24  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  2  0  0  0  0 
 25 26  2  0  0  0  0 
 12 13  2  0  0  0  0 
 26 27  1  0  0  0  0 
  3  6  1  0  0  0  0 
 27 28  2  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 25  1  0  0  0  0 
  7 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   10.1809  -15.5164    0.0000 C   0  0
   10.1797  -16.3431    0.0000 C   0  0
   10.8918  -16.7555    0.0000 C   0  0
   11.6105  -16.3426    0.0000 C   0  0
   11.6073  -15.5124    0.0000 C   0  0
   10.8898  -15.1040    0.0000 C   0  0
   10.8908  -17.5748    0.0000 C   0  0
   10.8867  -19.2225    0.0000 C   0  0
   11.6034  -18.8071    0.0000 C   0  0
   11.6016  -17.9852    0.0000 C   0  0
   10.8860  -14.2798    0.0000 N   0  0
   11.5978  -13.8645    0.0000 C   0  0
   11.5940  -13.0404    0.0000 O   0  0
   12.3134  -14.2733    0.0000 N   0  0
   13.0252  -13.8578    0.0000 C   0  0
   13.7415  -14.2696    0.0000 C   0  0
   14.4528  -13.8549    0.0000 C   0  0
   14.4494  -13.0299    0.0000 C   0  0
   13.7288  -12.6214    0.0000 C   0  0
   13.0205  -13.0384    0.0000 C   0  0
   10.1731  -18.8085    0.0000 C   0  0
   10.1786  -17.9820    0.0000 C   0  0
    9.3943  -17.7214    0.0000 C   0  0
    8.9040  -18.3867    0.0000 N   0  0
    9.3854  -19.0584    0.0000 N   0  0
    9.1449  -16.9358    0.0000 N   0  0
   15.1682  -14.2640    0.0000 Br  0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDS00090>
6.97469413473523

$$$$

  SciTegic05061116452D

 26 27  0  0  0  0            999 V2000
   -3.3180    2.0455    0.0000 C   0  0
   -3.3192    1.2233    0.0000 C   0  0
   -2.6088    0.8130    0.0000 C   0  0
   -2.6106    2.4556    0.0000 C   0  0
   -1.8997    2.0491    0.0000 C   0  0
   -1.8963    1.2212    0.0000 C   0  0
   -1.1816    0.8125    0.0000 C   0  0
   -1.1884    2.4682    0.0000 C   0  0
   -0.4691    2.0549    0.0000 O   0  0
   -0.4681    1.2255    0.0000 C   0  0
    0.2468    0.8139    0.0000 C   0  0
    0.2448    2.4729    0.0000 C   0  0  2  0  0  0
    0.9642    2.0568    0.0000 C   0  0
    0.9647    1.2254    0.0000 C   0  0  2  0  0  0
    1.6809    0.8125    0.0000 C   0  0  1  0  0  0
    2.4012    1.2262    0.0000 C   0  0
    2.4009    2.0575    0.0000 C   0  0
    1.6800    2.4752    0.0000 C   0  0
   -2.6130    3.2754    0.0000 O   0  0
   -4.0295    0.8140    0.0000 O   0  0
   -4.7391    1.2244    0.0000 C   0  0
   -1.1930    3.2881    0.0000 O   0  0
    0.2426    3.2927    0.0000 C   0  0
    3.1110    0.8157    0.0000 O   0  0
    1.6802   -0.0074    0.0000 O   0  0
    1.5403    1.8094    0.0000 O   0  0
 13 12  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
  5  8  1  0
  6  7  1  0
  7 10  2  0
 13 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
  9  8  1  0
  4 19  1  0
  5  4  2  0
  2 20  1  0
  4  1  1  0
 20 21  1  0
  5  6  1  0
  8 22  2  0
 12 23  1  1
  9 12  1  0
 16 24  2  0
 10 11  1  0
 15 25  1  1
 11 14  1  0
 14 26  1  1
M  END

><pIC50 value against TTDS00008>
9.30980391997149

><pIC50 value against TTDS00090>
8.30980391997149

$$$$

          11290714372D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    4.1789   -6.1610    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8953   -5.7477    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8925   -4.9172    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1771   -4.5080    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6770   -6.0030    0.0000 N   0  0  3  0  0  0           0  0  0
    3.4641   -5.7482    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4638   -4.9202    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6756   -4.6660    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1915   -5.3377    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4184   -3.8822    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4225   -6.7878    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6157   -6.9597    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3611   -7.7445    0.0000 N   0  0  3  0  0  0           0  0  0
    0.5563   -7.9155    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3010   -8.6963    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8504   -9.3122    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6586   -9.1419    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9174   -8.3558    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1752   -3.6830    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8879   -3.2729    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8863   -2.4487    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1704   -2.0370    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4545   -2.4555    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4595   -3.2784    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1674   -1.2120    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8804   -0.7969    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8775    0.0281    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5964   -1.2068    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3094   -0.7918    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0243   -1.2055    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7368   -0.7911    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7342    0.0348    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0133    0.4445    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3037    0.0278    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4525   -1.2014    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
  4 19  1  0     0  0
  9  5  1  0     0  0
 19 20  2  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  8 10  1  0     0  0
 21 22  2  0     0  0
  6  7  2  0     0  0
 22 23  1  0     0  0
  5 11  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  2  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
  6  1  1  0     0  0
 26 27  2  0     0  0
 12 13  1  0     0  0
 26 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  3  1  0     0  0
 29 30  2  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  2  0     0  0
  5  6  1  0     0  0
 32 33  1  0     0  0
  7  8  1  0     0  0
 33 34  2  0     0  0
 34 29  1  0     0  0
 13 18  1  0     0  0
 31 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.88605664769316

><pIC50 value against TTDS00090>
6.06550154875643

$$$$

  Mrv0541 04051115152D          

 36 39  0  0  0  0            999 V2000
    2.4620   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    3.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -3.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    2.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2538    3.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0331    0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    4.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -2.2655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    4.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186    0.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3186   -2.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3959   -1.0280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393    1.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    0.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -5.5655    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1104    2.6845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.6845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
 10  2  2  0  0  0  0
  3  4  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14  6  2  0  0  0  0
  7  9  2  0  0  0  0
 13  7  1  0  0  0  0
 11  8  2  0  0  0  0
 15  8  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 26  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 27  1  0  0  0  0
 22 30  2  0  0  0  0
 23 29  1  0  0  0  0
 23 31  2  0  0  0  0
 24 25  1  0  0  0  0
 25 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDS00090>
7.79588001734407

$$$$

          05080814042D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   19.1724  -19.1857    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8872  -19.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6037  -19.1852    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6008  -18.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1736  -18.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8836  -17.9470    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7119  -17.1446    0.0000 N   0  0  3  0  0  0           0  0  0
   18.8956  -17.0600    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5631  -17.8101    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7563  -17.9828    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2034  -17.3705    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3744  -16.5626    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6593  -16.1511    0.0000 N   0  0  0  0  0  0           0  0  0
   16.0469  -16.7040    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3837  -17.4572    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1276  -16.2261    0.0000 O   0  0  0  0  0  0           0  0  0
   15.9720  -18.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1480  -18.2564    0.0000 S   0  0  0  0  0  0           0  0  0
   14.9774  -19.0636    0.0000 N   0  0  0  0  0  0           0  0  0
   15.6924  -19.4753    0.0000 N   0  0  0  0  0  0           0  0  0
   16.3048  -18.9225    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1117  -19.0941    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2631  -16.5308    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4576  -19.5976    0.0000 O   0  0  0  0  0  0           0  0  0
   18.4570  -20.4226    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7422  -20.8345    0.0000 C   0  0  0  0  0  0           0  0  0
  5  1  2  0     0  0
  2  3  2  0     0  0
 12 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
  3  4  1  0     0  0
 12 16  2  0     0  0
  6  7  1  0     0  0
 15 17  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  5  1  0     0  0
  4  6  2  0     0  0
 18 19  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
 21 17  2  0     0  0
  9 10  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  7 23  1  0     0  0
 10 11  2  0     0  0
  1 24  1  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  1  2  1  0     0  0
 25 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDS00090>
7.72124639904717

$$$$

  SciTegic04301217312D

 35 38  0  0  0  0            999 V2000
   33.6461   -0.6911    0.0000 C   0  0
   33.6449   -1.5179    0.0000 C   0  0
   34.3593   -1.9306    0.0000 C   0  0
   34.3575   -0.2787    0.0000 C   0  0
   35.0772   -1.5151    0.0000 C   0  0
   35.0723   -0.6875    0.0000 C   0  0
   35.7329   -2.0292    0.0000 N   0  0
   36.5431   -1.8362    0.0000 C   0  0
   36.8951   -1.0821    0.0000 C   0  0
   35.7146   -0.1647    0.0000 C   0  0
   36.5306   -0.3362    0.0000 C   0  0
   37.0851    0.2841    0.0000 C   0  0
   36.8248    1.0761    0.0000 N   0  0
   36.0048    1.2442    0.0000 C   0  0
   35.4538    0.6227    0.0000 N   0  0
   35.7441    2.0264    0.0000 N   0  0
   34.9365    2.1918    0.0000 C   0  0
   34.6812    2.9741    0.0000 C   0  0
   33.8743    3.1396    0.0000 C   0  0
   33.3264    2.5225    0.0000 C   0  0
   33.5908    1.7371    0.0000 C   0  0
   34.3971    1.5753    0.0000 C   0  0
   37.0639   -2.4753    0.0000 S   0  0
   33.0460    1.1184    0.0000 C   0  0
   32.2378    1.2809    0.0000 C   0  0
   31.6928    0.6622    0.0000 C   0  0
   30.8846    0.8247    0.0000 N   0  0
   30.3398    0.2061    0.0000 C   0  0
   30.6212    1.6060    0.0000 C   0  0
   35.2303    3.5890    0.0000 O   0  0
   36.0374    3.4210    0.0000 C   0  0
   36.5865    4.0360    0.0000 F   0  0
   36.2955    2.6380    0.0000 F   0  0
   36.8578    3.4226    0.0000 F   0  0
   32.9306   -1.9296    0.0000 Cl  0  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 15 10  1  0
 31 33  1  0
  5  7  1  0
 31 34  1  0
 14 16  1  0
  2 35  1  0
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00090>
5.79588001734407

$$$$

  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 TTDS00008>
6

><pIC50 value against TTDS00090>
6

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -4.1913  -22.8994    0.0000 C   0  0
   -4.1926  -23.7261    0.0000 C   0  0
   -3.4803  -24.1386    0.0000 C   0  0
   -2.7617  -23.7257    0.0000 C   0  0
   -2.7648  -22.8953    0.0000 C   0  0
   -3.4823  -22.4869    0.0000 C   0  0
   -3.4814  -24.9580    0.0000 C   0  0
   -3.4856  -26.6058    0.0000 C   0  0
   -2.7687  -26.1904    0.0000 C   0  0
   -2.7705  -25.3683    0.0000 C   0  0
   -3.4862  -21.6627    0.0000 N   0  0
   -2.7743  -21.2473    0.0000 C   0  0
   -2.7781  -20.4231    0.0000 O   0  0
   -2.0585  -21.6560    0.0000 N   0  0
   -1.3467  -21.2406    0.0000 C   0  0
   -0.6304  -21.6524    0.0000 C   0  0
    0.0811  -21.2377    0.0000 C   0  0
    0.0777  -20.4126    0.0000 C   0  0
   -0.6431  -20.0041    0.0000 C   0  0
   -1.3514  -20.4211    0.0000 C   0  0
   -4.1992  -26.1917    0.0000 C   0  0
   -4.1937  -25.3651    0.0000 C   0  0
   -4.9780  -25.1045    0.0000 C   0  0
   -5.4684  -25.7700    0.0000 N   0  0
   -4.9869  -26.4418    0.0000 N   0  0
   -5.2275  -24.3189    0.0000 N   0  0
    0.7965  -21.6467    0.0000 O   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
M  END

><pIC50 value against TTDS00008>
7.25963731050576

><pIC50 value against TTDS00090>
7.58502665202918

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
    6.7612   -0.7911    0.0000 C   0  0
    6.7601   -1.6180    0.0000 C   0  0
    7.4745   -2.0307    0.0000 C   0  0
    7.4727   -0.3787    0.0000 C   0  0
    8.1925   -1.6152    0.0000 C   0  0
    8.1877   -0.7875    0.0000 C   0  0
    8.8483   -2.1293    0.0000 N   0  0
    9.6585   -1.9364    0.0000 C   0  0
   10.0106   -1.1821    0.0000 C   0  0
    8.8299   -0.2646    0.0000 C   0  0
    9.6460   -0.4361    0.0000 C   0  0
   10.2006    0.1842    0.0000 C   0  0
    9.9403    0.9762    0.0000 N   0  0
    9.1202    1.1444    0.0000 C   0  0
    8.5692    0.5228    0.0000 N   0  0
    8.8596    1.9267    0.0000 N   0  0
    8.0518    2.0921    0.0000 C   0  0
    7.7964    2.8745    0.0000 C   0  0
    6.9895    3.0400    0.0000 C   0  0
    6.4415    2.4228    0.0000 C   0  0
    6.7061    1.6373    0.0000 C   0  0
    7.5123    1.4755    0.0000 C   0  0
   10.1795   -2.5755    0.0000 S   0  0
    6.1611    1.0186    0.0000 C   0  0
    5.3528    1.1811    0.0000 C   0  0
    4.8079    0.5624    0.0000 C   0  0
    3.9995    0.7249    0.0000 N   0  0
    3.4546    0.1061    0.0000 C   0  0
    3.7361    1.5062    0.0000 C   0  0
    8.3456    3.4894    0.0000 C   0  0
    6.0457   -2.0297    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00090>
6.14266750356873

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   12.6664  -25.5985    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3828  -25.1852    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3800  -24.3547    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6646  -23.9455    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6593  -23.1234    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3742  -22.7094    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3721  -21.8851    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6558  -21.4740    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9402  -21.8930    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9458  -22.7159    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1645  -25.4405    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9516  -25.1857    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9513  -24.3577    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1631  -24.1035    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6790  -24.7752    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9059  -23.3197    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6523  -20.6490    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3649  -20.2334    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0812  -20.6428    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3614  -19.4084    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7939  -20.2272    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5067  -20.6404    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2188  -20.2255    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2157  -19.3996    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4945  -18.9904    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7852  -19.4076    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4880  -18.1654    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9349  -20.6353    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00090>
7.76955107862173

$$$$

  SciTegic01161211232D

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

><pIC50 value against TTDS00008>
7.35654732351381

><pIC50 value against TTDS00090>
7.35654732351381

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
   -0.4848   -4.3726    0.0000 C   0  0
   -0.4857   -5.2026    0.0000 C   0  0
    0.2317   -5.6204    0.0000 C   0  0
    0.9503   -5.2022    0.0000 C   0  0
    0.9481   -4.3697    0.0000 C   0  0
    0.2302   -3.9616    0.0000 C   0  0
    1.6641   -3.9547    0.0000 C   0  0
    2.4221   -4.2832    0.0000 C   0  0
    2.9718   -3.6649    0.0000 C   0  0
    2.5567   -2.9487    0.0000 N   0  0
    1.7473   -3.1266    0.0000 N   0  0
    3.7958   -3.7481    0.0000 N   0  0
    4.1373   -4.5037    0.0000 C   0  0
    3.6517   -5.1761    0.0000 O   0  0
    4.9623   -4.5018    0.0000 C   0  0
    5.3728   -5.2181    0.0000 C   0  0
    6.1970   -5.2166    0.0000 C   0  0
    6.6104   -4.5003    0.0000 C   0  0
    6.1902   -3.7840    0.0000 C   0  0
    5.3675   -3.7890    0.0000 C   0  0
   -1.1985   -3.9591    0.0000 N   0  0
   -1.9135   -4.3704    0.0000 S   0  0
   -2.6272   -3.9569    0.0000 C   0  0
   -1.5039   -5.0816    0.0000 O   0  0
   -2.3288   -5.0816    0.0000 O   0  0
   -2.6234   -3.1332    0.0000 C   0  0
   -3.3363   -2.7197    0.0000 C   0  0
   -4.0522   -3.1311    0.0000 C   0  0
   -4.0508   -3.9603    0.0000 C   0  0
   -3.3374   -4.3699    0.0000 C   0  0
    7.4352   -4.4974    0.0000 O   0  0
    7.8502   -5.2103    0.0000 C   0  0
    8.6749   -5.2074    0.0000 C   0  0
    9.0848   -4.4916    0.0000 N   0  0
    9.9020   -4.3986    0.0000 C   0  0
   10.0707   -3.5912    0.0000 C   0  0
    9.3548   -3.1812    0.0000 C   0  0
    8.7439   -3.7354    0.0000 C   0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 23 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  1  2  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 30 23  1  0
  5  7  1  0
 18 31  1  0
 13 15  1  0
 31 32  1  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 33 34  1  0
 34 35  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 34  1  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00090>
8.15490195998574

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   10.8713   -1.3901    0.0000 C   0  0
   10.8700   -2.2184    0.0000 C   0  0
   11.5837   -2.6317    0.0000 C   0  0
   12.3037   -2.2180    0.0000 C   0  0
   12.3005   -1.3860    0.0000 C   0  0
   11.5817   -0.9769    0.0000 C   0  0
   11.5778   -0.1511    0.0000 N   0  0
   12.2910    0.2651    0.0000 C   0  0
   12.2872    1.0909    0.0000 O   0  0
   13.0081   -0.1443    0.0000 N   0  0
   13.7213    0.2718    0.0000 C   0  0
   14.4355   -0.1387    0.0000 C   0  0
   15.1482    0.2768    0.0000 C   0  0
   15.1448    1.1035    0.0000 C   0  0
   14.4226    1.5128    0.0000 C   0  0
   13.7129    1.0950    0.0000 C   0  0
   11.5823   -3.4540    0.0000 C   0  0
   12.2490   -4.6121    0.0000 S   0  0
   12.3363   -3.7909    0.0000 C   0  0
   11.4409   -4.7827    0.0000 C   0  0
   11.0338   -4.0689    0.0000 C   0  0
   10.2140   -4.0656    0.0000 C   0  0
    9.8003   -4.7754    0.0000 N   0  0
   10.2125   -5.4898    0.0000 C   0  0
   11.0310   -5.4896    0.0000 N   0  0
    9.8040   -3.3488    0.0000 N   0  0
   15.8651   -0.1331    0.0000 C   0  0
   10.1558   -0.9777    0.0000 Cl  0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  1 28  1  0
M  END

><pIC50 value against TTDS00008>
7.08092190762393

><pIC50 value against TTDS00090>
6.15490195998574

$$$$

  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 TTDS00008>
6

><pIC50 value against TTDS00090>
6

$$$$

  SciTegic01161211222D

 31 34  0  0  0  0            999 V2000
   -3.8008   -0.7653    0.0000 C   0  0
   -3.8021   -1.5929    0.0000 C   0  0
   -3.0892   -2.0057    0.0000 C   0  0
   -2.3699   -1.5923    0.0000 C   0  0
   -2.3730   -0.7613    0.0000 C   0  0
   -3.0912   -0.3525    0.0000 C   0  0
   -3.0902   -2.8257    0.0000 C   0  0
   -3.0943   -4.4750    0.0000 C   0  0
   -2.3769   -4.0593    0.0000 C   0  0
   -2.3787   -3.2366    0.0000 C   0  0
   -3.0950    0.4724    0.0000 N   0  0
   -2.3826    0.8882    0.0000 C   0  0
   -2.3864    1.7131    0.0000 O   0  0
   -1.6662    0.4790    0.0000 N   0  0
   -0.9537    0.8949    0.0000 C   0  0
   -0.2367    0.4826    0.0000 C   0  0
    0.4753    0.8977    0.0000 C   0  0
    0.4719    1.7235    0.0000 C   0  0
   -0.2495    2.1325    0.0000 C   0  0
   -0.9586    1.7151    0.0000 C   0  0
   -3.8086   -4.0606    0.0000 C   0  0
   -3.8031   -3.2334    0.0000 C   0  0
   -4.5882   -2.9725    0.0000 C   0  0
   -5.0789   -3.6385    0.0000 N   0  0
   -4.5971   -4.3108    0.0000 N   0  0
   -4.8378   -2.1862    0.0000 N   0  0
   -0.2342   -0.3423    0.0000 F   0  0
   -0.2563    2.9574    0.0000 C   0  0
    0.4547    3.3757    0.0000 F   0  0
   -0.9741    3.3639    0.0000 F   0  0
   -0.2612    3.7855    0.0000 F   0  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
  6  1  1  0
 19 28  1  0
 12 13  2  0
 28 29  1  0
  1  2  2  0
 28 30  1  0
 12 14  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00008>
7.04575749056067

><pIC50 value against TTDS00090>
6.56863623584101

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   14.3664  -18.8694    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0828  -18.4560    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0800  -17.6255    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3646  -17.2164    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3593  -16.3942    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0742  -15.9802    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0721  -15.1560    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3558  -14.7448    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6402  -15.1639    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6458  -15.9867    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8645  -18.7113    0.0000 O   0  0  0  0  0  0           0  0  0
   13.6516  -18.4565    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6513  -17.6286    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8631  -17.3743    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3790  -18.0460    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6059  -16.5905    0.0000 N   0  0  0  0  0  0           0  0  0
   14.3523  -13.9198    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0649  -13.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7812  -13.9136    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0614  -12.6792    0.0000 O   0  0  0  0  0  0           0  0  0
   16.4939  -13.4980    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2067  -13.9112    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9188  -13.4963    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9157  -12.6705    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1945  -12.2612    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4852  -12.6785    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7669  -12.2727    0.0000 F   0  0  0  0  0  0           0  0  0
   18.6349  -13.9061    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3662  -19.6944    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.4089353929735

><pIC50 value against TTDS00090>
7.21467016498923

$$$$

  SciTegic01161211253D

 27 30  0  0  0  0            999 V2000
   14.7277  -14.6254    0.0000 N   0  0
   15.3965  -14.1432    0.0000 C   0  0
   15.1398  -13.3554    0.0000 C   0  0
   14.3154  -13.3554    0.0000 C   0  0
   14.0587  -14.1432    0.0000 C   0  0
   11.1247  -15.6357    0.0000 C   0  0
   11.1235  -16.4625    0.0000 C   0  0
   11.8379  -16.8751    0.0000 C   0  0
   11.8361  -15.2231    0.0000 C   0  0
   12.5510  -15.6321    0.0000 C   0  0
   12.5513  -16.4579    0.0000 C   0  0
   13.3369  -16.7129    0.0000 N   0  0
   13.8221  -16.0446    0.0000 C   0  0
   13.3373  -15.3754    0.0000 C   0  0
   14.6466  -16.0443    0.0000 O   0  0
   13.3423  -14.5510    0.0000 C   0  0
   10.4092  -16.8742    0.0000 N   0  0
    9.6955  -16.4613    0.0000 C   0  0
    8.9812  -16.8731    0.0000 N   0  0
    9.6962  -15.6369    0.0000 O   0  0
    8.2675  -16.4602    0.0000 C   0  0
    8.2729  -15.6348    0.0000 C   0  0
    7.5601  -15.2220    0.0000 C   0  0
    6.8448  -15.6338    0.0000 C   0  0
    6.8468  -16.4625    0.0000 C   0  0
    7.5602  -16.8715    0.0000 C   0  0
    6.1305  -15.2219    0.0000 C   0  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  2  3  2  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00008>
6.5655907924125

><pIC50 value against TTDS00090>
9.04575749056067

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    0.7831  -25.5027    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4995  -25.0894    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4966  -24.2588    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7813  -23.8497    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7759  -23.0276    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4908  -22.6135    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4887  -21.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7725  -21.3781    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0569  -21.7972    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0625  -22.6200    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7188  -25.3447    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0682  -25.0898    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0680  -24.2619    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7202  -24.0077    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2043  -24.6793    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9775  -23.2238    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7689  -20.5531    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4816  -20.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1978  -20.5470    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4780  -19.3126    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9105  -20.1314    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6233  -20.5445    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3355  -20.1297    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3324  -19.3038    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6111  -18.8946    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9019  -19.3118    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0445  -18.8873    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDS00090>
8.39794000867204

$$$$

          11290715552D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
   10.8277  -16.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8266  -16.9523    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5414  -17.3652    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5396  -15.7122    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2550  -16.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2599  -16.9524    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0517  -17.2046    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3188  -16.2703    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3166  -15.4425    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5286  -15.1889    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0438  -15.8600    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5322  -16.5284    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9876  -16.7534    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9936  -17.5782    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7789  -17.8310    0.0000 S   0  0  0  0  0  0           0  0  0
   16.2621  -17.1622    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7752  -16.4962    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0870  -17.1598    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9083  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -17.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -17.8728    0.0000 O   0  0  0  0  0  0           0  0  0
   18.7333  -18.5873    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1458  -19.3017    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7333  -20.0162    0.0000 O   0  0  0  0  0  0           0  0  0
   17.9083  -20.0162    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1132  -15.7126    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3988  -16.1253    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6479  -15.7916    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0960  -16.4048    0.0000 N   0  0  0  0  0  0           0  0  0
    8.5087  -17.1192    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3156  -16.9474    0.0000 N   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
  7 12  1  0     0  0
 11  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 11 12  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  3  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  9 10  1  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
  8  9  2  0     0  0
 24 25  1  0     0  0
 10 11  1  0     0  0
  1 26  1  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
  8 13  1  0     0  0
 13 14  2  0     0  0
  3  6  2  0     0  0
 28 29  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    1.1497  -11.0152    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8662  -10.6019    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8633   -9.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1479   -9.3622    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1426   -8.5401    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8575   -8.1260    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8554   -7.3018    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1391   -6.8906    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4236   -7.3097    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4292   -8.1325    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3521  -10.8572    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4349  -10.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4346   -9.7744    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3535   -9.5202    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8376  -10.1918    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6108   -8.7363    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1356   -6.0656    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8483   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5645   -6.0595    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8447   -4.8251    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2772   -5.6439    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9900   -6.0570    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7022   -5.6422    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6991   -4.8163    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9778   -4.4071    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2686   -4.8243    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9713   -3.5821    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.4112   -4.3998    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1280   -4.8082    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 24 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00090>
8.09691001300806

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    9.4231  -15.3073    0.0000 C   0  0
   10.1388  -14.8945    0.0000 C   0  0
   10.1359  -14.0648    0.0000 C   0  0
    9.4213  -13.6561    0.0000 N   0  0
    8.7090  -14.8950    0.0000 N   0  0
    8.7103  -14.0668    0.0000 C   0  0
    7.9231  -13.8098    0.0000 C   0  0
    7.4353  -14.4790    0.0000 C   0  0
    7.9211  -15.1496    0.0000 N   0  0
   10.8496  -15.3046    0.0000 C   0  0
   10.8495  -16.1299    0.0000 C   0  0
   11.5631  -16.5407    0.0000 C   0  0
   12.2771  -16.1275    0.0000 C   0  0
   12.2731  -15.2991    0.0000 C   0  0
   11.5591  -14.8920    0.0000 C   0  0
   12.9921  -16.5375    0.0000 O   0  0
   13.7045  -16.1234    0.0000 C   0  0
   14.4195  -16.5333    0.0000 C   0  0
   15.1320  -16.1193    0.0000 N   0  0
   15.8468  -16.5341    0.0000 C   0  0
   16.5571  -16.1235    0.0000 C   0  0
   16.5590  -15.2990    0.0000 O   0  0
   15.8443  -14.8869    0.0000 C   0  0
   15.1276  -15.2991    0.0000 C   0  0
    7.5042  -13.0987    0.0000 C   0  0
    7.9091  -12.3796    0.0000 C   0  0
    7.4889  -11.6715    0.0000 C   0  0
    6.6640  -11.6813    0.0000 N   0  0
    6.2610  -12.4050    0.0000 C   0  0
    6.6834  -13.1101    0.0000 C   0  0
    7.8925  -10.9529    0.0000 N   0  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 27 31  1  0
M  END

><pIC50 value against TTDS00008>
7.23657200643706

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
   11.5162  -16.5961    0.0000 C   0  0
   11.5149  -17.4236    0.0000 C   0  0
   12.2279  -17.8365    0.0000 C   0  0
   12.9472  -17.4232    0.0000 C   0  0
   12.9441  -16.5920    0.0000 C   0  0
   12.2259  -16.1832    0.0000 C   0  0
   12.2221  -15.3583    0.0000 N   0  0
   12.9345  -14.9425    0.0000 C   0  0
   12.9307  -14.1175    0.0000 O   0  0
   13.6510  -15.3515    0.0000 N   0  0
   14.3635  -14.9357    0.0000 C   0  0
   15.0770  -15.3459    0.0000 C   0  0
   15.7890  -14.9308    0.0000 C   0  0
   15.7856  -14.1049    0.0000 C   0  0
   15.0642  -13.6960    0.0000 C   0  0
   14.3551  -14.1134    0.0000 C   0  0
   16.5052  -15.3403    0.0000 C   0  0
   12.2265  -18.6615    0.0000 C   0  0
   12.2227  -20.3060    0.0000 C   0  0
   12.9403  -19.8903    0.0000 C   0  0
   12.9384  -19.0674    0.0000 C   0  0
   11.5084  -19.8915    0.0000 C   0  0
   11.5093  -19.0642    0.0000 C   0  0
   10.7227  -18.8077    0.0000 C   0  0
   10.2356  -19.4765    0.0000 N   0  0
   10.7213  -20.1463    0.0000 N   0  0
   10.4687  -18.0228    0.0000 N   0  0
   12.2224  -21.1310    0.0000 O   0  0
   11.5079  -21.5433    0.0000 C   0  0
   11.5075  -22.3683    0.0000 C   0  0
   10.7930  -22.7805    0.0000 O   0  0
   10.7926  -23.6055    0.0000 C   0  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 19 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00090>
7.46852108295774

$$$$

  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 TTDS00008>
6.07109230975605

><pIC50 value against TTDS00090>
5.82390874094432

$$$$

  SciTegic01161211232D

 36 40  0  0  0  0            999 V2000
   12.0933   -8.6300    0.0000 C   0  0
   12.0920   -9.4576    0.0000 C   0  0
   12.8050   -9.8704    0.0000 C   0  0
   13.5243   -9.4571    0.0000 C   0  0
   13.5212   -8.6261    0.0000 C   0  0
   12.8030   -8.2172    0.0000 C   0  0
   12.8040  -10.6906    0.0000 C   0  0
   12.7998  -12.3399    0.0000 C   0  0
   13.5173  -11.9242    0.0000 C   0  0
   13.5155  -11.1014    0.0000 C   0  0
   12.7992   -7.3922    0.0000 N   0  0
   13.5116   -6.9765    0.0000 C   0  0
   13.5078   -6.1515    0.0000 O   0  0
   14.2280   -7.3856    0.0000 N   0  0
   14.9406   -6.9697    0.0000 C   0  0
   15.6576   -7.3820    0.0000 C   0  0
   16.3696   -6.9669    0.0000 C   0  0
   16.3662   -6.1410    0.0000 C   0  0
   15.6449   -5.7321    0.0000 C   0  0
   14.9357   -6.1495    0.0000 C   0  0
   12.0855  -11.9255    0.0000 C   0  0
   12.0910  -11.0982    0.0000 C   0  0
   11.3059  -10.8373    0.0000 C   0  0
   10.8152  -11.5033    0.0000 N   0  0
   11.2970  -12.1757    0.0000 N   0  0
   11.0563  -10.0509    0.0000 N   0  0
   17.0858   -7.3764    0.0000 C   0  0
   12.7995  -13.1649    0.0000 O   0  0
   12.0850  -13.5772    0.0000 C   0  0
   12.0846  -14.4021    0.0000 C   0  0
   11.3702  -14.8138    0.0000 N   0  0
   10.5850  -14.5744    0.0000 C   0  0
   10.1110  -15.2496    0.0000 C   0  0
   10.6066  -15.9092    0.0000 C   0  0
   11.3869  -15.6413    0.0000 C   0  0
   10.3166  -13.7943    0.0000 O   0  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
  8 28  1  0
 12 13  2  0
 28 29  1  0
  1  2  2  0
 29 30  1  0
 12 14  1  0
 30 31  1  0
 31 32  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 21  8  2  0
 32 36  2  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDS00090>
7.82390874094432

$$$$

  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 TTDS00008>
6

><pIC50 value against TTDS00090>
6

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    7.2706  -17.5152    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9870  -17.1019    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9841  -16.2713    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2688  -15.8622    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2634  -15.0401    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9783  -14.6260    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9762  -13.8018    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2600  -13.3906    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5444  -13.8097    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500  -14.6325    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7687  -17.3572    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5557  -17.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5555  -16.2744    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7673  -16.0202    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2832  -16.6918    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5100  -15.2363    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2564  -12.5656    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9691  -12.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6853  -12.5595    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9655  -11.3251    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3980  -12.1439    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1108  -12.5570    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8230  -12.1422    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8199  -11.3163    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0986  -10.9071    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3894  -11.3243    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5320  -10.8998    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 24 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00090>
8.39794000867204

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   -4.0663  -16.8093    0.0000 C   0  0
   -4.0676  -17.6377    0.0000 C   0  0
   -3.3539  -18.0510    0.0000 C   0  0
   -2.6339  -17.6372    0.0000 C   0  0
   -2.6370  -16.8053    0.0000 C   0  0
   -3.3559  -16.3962    0.0000 C   0  0
   -3.3597  -15.5704    0.0000 N   0  0
   -2.6466  -15.1541    0.0000 C   0  0
   -2.6504  -14.3283    0.0000 O   0  0
   -1.9295  -15.5637    0.0000 N   0  0
   -1.2162  -15.1475    0.0000 C   0  0
   -0.5021  -15.5579    0.0000 C   0  0
    0.2106  -15.1424    0.0000 C   0  0
    0.2072  -14.3158    0.0000 C   0  0
   -0.5149  -13.9065    0.0000 C   0  0
   -1.2247  -14.3243    0.0000 C   0  0
   -3.3552  -18.8733    0.0000 C   0  0
   -2.6887  -20.0313    0.0000 S   0  0
   -2.6013  -19.2102    0.0000 C   0  0
   -3.4966  -20.2019    0.0000 C   0  0
   -3.9038  -19.4882    0.0000 C   0  0
   -4.7236  -19.4849    0.0000 C   0  0
   -5.1373  -20.1947    0.0000 N   0  0
   -4.7252  -20.9092    0.0000 C   0  0
   -3.9066  -20.9089    0.0000 N   0  0
   -5.1336  -18.7681    0.0000 N   0  0
    0.9275  -15.5523    0.0000 C   0  0
   -4.7817  -16.3971    0.0000 F   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  1 28  1  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDS00090>
7.17392519729917

$$$$

  CDK    12/20/10,14:45

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.9333  -15.4917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6333  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -15.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9625  -14.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583  -15.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000  -14.7542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8292  -14.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -13.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5750  -16.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -15.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875  -16.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6458  -15.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2625  -12.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3458  -16.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0708  -15.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8833  -15.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0750  -16.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0083  -12.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7667  -14.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4708  -12.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3583  -16.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4125  -12.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0708  -13.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6458  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3250  -13.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375  -12.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -15.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0000  -11.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9958  -12.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042  -13.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917  -15.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875  -14.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0 
  3 11  1  0  0  0  0 
  4  9  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  3  1  0  0  0  0 
  7  2  1  0  0  0  0 
  8  3  2  0  0  0  0 
  9  2  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11 18  2  0  0  0  0 
 12 11  1  0  0  0  0 
 13  1  1  0  0  0  0 
 14  4  1  0  0  0  0 
 15  1  2  0  0  0  0 
 16  1  2  0  0  0  0 
 17  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19  6  2  0  0  0  0 
 20 13  1  0  0  0  0 
 21 25  1  0  0  0  0 
 22 14  2  0  0  0  0 
 23  5  1  0  0  0  0 
 24  9  1  0  0  0  0 
 25 20  2  0  0  0  0 
 26 30  1  0  0  0  0 
 27 14  1  0  0  0  0 
 28 24  1  0  0  0  0 
 29 23  1  0  0  0  0 
 30 28  1  0  0  0  0 
 31 17  1  0  0  0  0 
 32 17  2  0  0  0  0 
 33 26  1  0  0  0  0 
 34 26  1  0  0  0  0 
 35 32  1  0  0  0  0 
 36 31  2  0  0  0  0 
 37 36  1  0  0  0  0 
 37 35  2  0  0  0  0 
 12 21  2  0  0  0  0 
  6 10  1  0  0  0  0 
  5  4  2  0  0  0  0 
 27 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00090>
6

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    2.0140  -23.0461    0.0000 C   0  0
    2.0127  -23.8732    0.0000 C   0  0
    2.7253  -24.2859    0.0000 C   0  0
    3.4442  -23.8727    0.0000 C   0  0
    3.4411  -23.0420    0.0000 C   0  0
    2.7233  -22.6335    0.0000 C   0  0
    2.7243  -25.1056    0.0000 C   0  0
    2.7201  -26.7540    0.0000 C   0  0
    3.4373  -26.3386    0.0000 C   0  0
    3.4354  -25.5161    0.0000 C   0  0
    2.7195  -21.8089    0.0000 N   0  0
    3.4315  -21.3934    0.0000 C   0  0
    3.4277  -20.5688    0.0000 O   0  0
    4.1476  -21.8022    0.0000 N   0  0
    4.8598  -21.3867    0.0000 C   0  0
    5.5765  -21.7987    0.0000 C   0  0
    6.2881  -21.3838    0.0000 C   0  0
    6.2847  -20.5584    0.0000 C   0  0
    5.5637  -20.1496    0.0000 C   0  0
    4.8549  -20.5668    0.0000 C   0  0
    2.0062  -26.3398    0.0000 C   0  0
    2.0117  -25.5129    0.0000 C   0  0
    1.2269  -25.2521    0.0000 C   0  0
    0.7365  -25.9179    0.0000 N   0  0
    1.2180  -26.5900    0.0000 N   0  0
    0.9775  -24.4663    0.0000 N   0  0
    5.5790  -22.6233    0.0000 F   0  0
    5.5569  -19.3251    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 16 27  1  0
  6  1  1  0
 19 28  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00090>
8.30102999566398

$$$$

  SciTegic01181116592D

 31 35  0  0  0  0            999 V2000
    9.7390   -8.2561    0.0000 C   0  0
   10.4547   -7.8433    0.0000 C   0  0
   10.4518   -7.0136    0.0000 C   0  0
    9.7372   -6.6049    0.0000 N   0  0
    9.0250   -7.8437    0.0000 N   0  0
    9.0263   -7.0157    0.0000 C   0  0
    8.2397   -6.7581    0.0000 C   0  0
    7.7514   -7.4278    0.0000 C   0  0
    8.2372   -8.0983    0.0000 N   0  0
   11.1654   -8.2534    0.0000 C   0  0
   11.1654   -9.0786    0.0000 C   0  0
   11.8790   -9.4895    0.0000 C   0  0
   12.5930   -9.0762    0.0000 C   0  0
   12.5890   -8.2478    0.0000 C   0  0
   11.8750   -7.8408    0.0000 C   0  0
   13.3078   -9.4862    0.0000 O   0  0
   14.0203   -9.0721    0.0000 C   0  0
   14.7352   -9.4821    0.0000 C   0  0
   15.4476   -9.0679    0.0000 N   0  0
   16.1624   -9.4829    0.0000 C   0  0
   16.8728   -9.0722    0.0000 C   0  0
   16.8747   -8.2478    0.0000 O   0  0
   16.1599   -7.8356    0.0000 C   0  0
   15.4433   -8.2479    0.0000 C   0  0
    7.8344   -6.0394    0.0000 C   0  0
    8.2535   -5.3285    0.0000 C   0  0
    7.8477   -4.6122    0.0000 N   0  0
    7.0227   -4.6055    0.0000 C   0  0
    6.6053   -5.3211    0.0000 C   0  0
    7.0137   -6.0345    0.0000 C   0  0
    6.6151   -3.8892    0.0000 O   0  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 28 31  2  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic01161211213D

 16 18  0  0  0  0            999 V2000
   -4.6556   -0.1708    0.0000 C   0  0
   -4.6568   -0.9982    0.0000 C   0  0
   -3.9419   -1.4110    0.0000 C   0  0
   -3.9437    0.2420    0.0000 C   0  0
   -3.2284   -0.1672    0.0000 C   0  0
   -3.2281   -0.9982    0.0000 C   0  0
   -2.4376   -1.2548    0.0000 N   0  0
   -1.9493   -0.5823    0.0000 C   0  0
   -2.4381    0.0898    0.0000 C   0  0
   -1.1243   -0.5820    0.0000 O   0  0
   -2.1834    0.8745    0.0000 C   0  0
   -1.3590    0.9018    0.0000 C   0  0
   -0.8563    0.2527    0.0000 N   0  0
   -0.0807    0.5334    0.0000 C   0  0
   -0.1080    1.3579    0.0000 C   0  0
   -0.9005    1.5865    0.0000 C   0  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
  8 10  2  0
  5  6  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
  5  4  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  2  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00090>
6.45593195564972

$$$$

  SciTegic07061118172D

 35 39  0  0  0  0            999 V2000
    0.3662   -6.3110    0.0000 C   0  0
   -0.3481   -6.7206    0.0000 C   0  0
   -0.3487   -7.5448    0.0000 C   0  0
    0.3662   -7.9583    0.0000 C   0  0
    1.0832   -7.5415    0.0000 N   0  0
    1.0802   -6.7187    0.0000 C   0  0
    0.3671   -8.7833    0.0000 O   0  0
   -1.0655   -7.9586    0.0000 N   0  0
   -1.7799   -7.5460    0.0000 C   0  0
   -2.4944   -7.9585    0.0000 C   0  0
   -1.7799   -6.7210    0.0000 O   0  0
   -3.2076   -7.5418    0.0000 C   0  0
   -3.9216   -7.9536    0.0000 C   0  0
   -3.9221   -8.7795    0.0000 C   0  0
   -3.2027   -9.1919    0.0000 C   0  0
   -2.4916   -8.7777    0.0000 C   0  0
   -4.6361   -9.1929    0.0000 N   0  0
   -5.3934   -8.8583    0.0000 C   0  0
   -5.9447   -9.4721    0.0000 C   0  0
   -5.5312  -10.1861    0.0000 C   0  0
   -4.7245  -10.0134    0.0000 C   0  0  1  0  0  0
   -4.1118  -10.5659    0.0000 C   0  0
   -4.2838  -11.3727    0.0000 N   0  0
   -5.0374  -11.7099    0.0000 C   0  0
   -4.9516  -12.5304    0.0000 C   0  0
   -4.1447  -12.7025    0.0000 C   0  0
   -3.7319  -11.9882    0.0000 C   0  0
    0.3654   -5.4860    0.0000 C   0  0
    1.0789   -5.0750    0.0000 N   0  0
    1.0785   -4.2508    0.0000 C   0  0
    0.3631   -3.8381    0.0000 C   0  0
   -0.3533   -4.2557    0.0000 N   0  0
   -0.3494   -5.0786    0.0000 C   0  0
    1.7928   -3.8380    0.0000 N   0  0
    2.5075   -4.2502    0.0000 C   0  0
 14 17  1  0
 17 18  1  0
  8  9  1  0
  4  5  1  0
  9 10  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 17  1  0
  2  3  2  0
 21 22  1  6
  9 11  2  0
 22 23  1  0
 23 24  1  0
  5  6  1  0
 10 12  2  0
  6  1  2  0
 12 13  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
  1  2  1  0
  1 28  1  0
 13 14  2  0
 28 29  2  0
  4  7  2  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  1  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
 33 28  1  0
 16 10  1  0
 30 34  1  0
  3  8  1  0
 34 35  1  0
M  END

><pIC50 value against TTDS00008>
6.36653154442041

><pIC50 value against TTDS00090>
7.69897000433602

$$$$

  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 TTDS00008>
6.74472749489669

><pIC50 value against TTDS00090>
5.48784946307797

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   12.7081   -2.7777    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4245   -2.3644    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4216   -1.5338    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7063   -1.1247    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7009   -0.3026    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4158    0.1115    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4137    0.9357    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6975    1.3469    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9819    0.9278    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9875    0.1050    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2062   -2.6197    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9932   -2.3648    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9930   -1.5369    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2048   -1.2827    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7207   -1.9543    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9475   -0.4988    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6939    2.1719    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4066    2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1228    2.1780    0.0000 N   0  0  0  0  0  0           0  0  0
   13.4030    3.4124    0.0000 O   0  0  0  0  0  0           0  0  0
   14.8355    2.5936    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5483    2.1805    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2605    2.5953    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2574    3.4212    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5361    3.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8269    3.4132    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5492    1.3555    0.0000 C   0  0  3  0  0  0           0  0  0
   15.5417    0.5333    0.0000 F   0  0  0  0  0  0           0  0  0
   16.3742    1.3521    0.0000 F   0  0  0  0  0  0           0  0  0
   14.7242    1.3559    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 22 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
 27 29  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.21034879120659

><pIC50 value against TTDS00090>
5.80410034759077

$$$$

  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 TTDS00008>
7.44369749923271

><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 TTDS00008>
7.07058107428571

><pIC50 value against TTDS00090>
9.76955107862173

$$$$

  SciTegic01161211232D

 25 28  0  0  0  0            999 V2000
    2.8489    0.4446    0.0000 C   0  0
    2.8477   -0.3830    0.0000 C   0  0
    3.5606   -0.7958    0.0000 C   0  0
    4.2799   -0.3824    0.0000 C   0  0
    4.2767    0.4485    0.0000 C   0  0
    3.5586    0.8574    0.0000 C   0  0
    3.5596   -1.6158    0.0000 C   0  0
    3.5554   -3.2651    0.0000 C   0  0
    4.2729   -2.8494    0.0000 C   0  0
    4.2710   -2.0267    0.0000 C   0  0
    3.5547    1.6823    0.0000 N   0  0
    4.2672    2.0980    0.0000 C   0  0
    4.2634    2.9230    0.0000 O   0  0
    4.9835    1.6889    0.0000 N   0  0
    5.6963    2.1052    0.0000 C   0  0
    2.8411   -2.8506    0.0000 C   0  0
    2.8466   -2.0235    0.0000 C   0  0
    2.0616   -1.7626    0.0000 C   0  0
    1.5709   -2.4286    0.0000 N   0  0
    2.0527   -3.1009    0.0000 N   0  0
    1.8120   -0.9763    0.0000 N   0  0
    6.4808    1.8633    0.0000 C   0  0
    6.9545    2.5387    0.0000 S   0  0
    6.4587    3.1979    0.0000 C   0  0
    5.6785    2.9300    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 17  2  0
 14 15  1  0
 16 17  1  0
  3  4  2  0
 16  8  2  0
  8  9  1  0
  4  5  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 16  1  0
  9 10  2  0
 18 21  1  0
 15 22  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 15  1  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00090>
8.30102999566398

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    6.7122   -9.8569    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4287   -9.4435    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4258   -8.6130    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7104   -8.2039    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7051   -7.3817    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4200   -6.9677    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4179   -6.1435    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7016   -5.7323    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9861   -6.1514    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -6.9742    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2104   -9.6988    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9974   -9.4440    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9971   -8.6161    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2090   -8.3618    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7249   -9.0335    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9517   -7.5780    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6981   -4.9073    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4108   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1270   -4.9011    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4072   -3.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8397   -4.4855    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5525   -4.8987    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2647   -4.4838    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2616   -3.6580    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5403   -3.2487    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8311   -3.6660    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9833   -4.8945    0.0000 N   0  3  0  0  0  0           0  0  0
   11.6962   -4.4793    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9864   -5.7195    0.0000 O   0  5  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 27 28  2  0     0  0
 27 29  1  0     0  0
 23 27  1  0     0  0
M  CHG  2  27   1  29  -1
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDS00090>
8.30102999566398

$$$$

  SciTegic04301217312D

 32 35  0  0  0  0            999 V2000
   24.2276   -0.6620    0.0000 C   0  0
   24.2264   -1.4888    0.0000 C   0  0
   24.9408   -1.9014    0.0000 C   0  0
   24.9390   -0.2495    0.0000 C   0  0
   25.6587   -1.4859    0.0000 C   0  0
   25.6538   -0.6583    0.0000 C   0  0
   26.3145   -2.0000    0.0000 N   0  0
   27.1246   -1.8071    0.0000 C   0  0
   27.4767   -1.0529    0.0000 C   0  0
   26.2961   -0.1355    0.0000 C   0  0
   27.1121   -0.3070    0.0000 C   0  0
   27.6666    0.3133    0.0000 C   0  0
   27.4063    1.1052    0.0000 N   0  0
   26.5863    1.2734    0.0000 C   0  0
   26.0354    0.6517    0.0000 N   0  0
   26.3257    2.0556    0.0000 N   0  0
   25.5180    2.2209    0.0000 C   0  0
   25.2627    3.0032    0.0000 C   0  0
   24.4559    3.1688    0.0000 C   0  0
   23.9079    2.5516    0.0000 C   0  0
   24.1724    1.7663    0.0000 C   0  0
   24.9786    1.6045    0.0000 C   0  0
   27.6454   -2.4461    0.0000 S   0  0
   23.6275    1.1476    0.0000 C   0  0
   22.8193    1.3101    0.0000 C   0  0
   22.2744    0.6914    0.0000 C   0  0
   21.4661    0.8539    0.0000 N   0  0
   20.9213    0.2351    0.0000 C   0  0
   21.2027    1.6351    0.0000 C   0  0
   25.8118    3.6182    0.0000 O   0  0
   26.6190    3.4501    0.0000 C   0  0
   23.5121   -1.9005    0.0000 Cl  0  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
 30 31  1  0
 14 15  2  0
  2 32  1  0
M  END

><pIC50 value against TTDS00008>
7.26760624017703

><pIC50 value against TTDS00090>
6.22914798835786

$$$$

  SciTegic01161211252D

 43 48  0  0  0  0            999 V2000
   -1.4951   -2.3091    0.0000 C   0  0
   -2.3225   -2.3119    0.0000 C   0  0
   -2.7319   -3.0287    0.0000 C   0  0
   -2.3150   -3.7432    0.0000 C   0  0
   -1.4845   -3.7363    0.0000 C   0  0
   -1.0789   -3.0189    0.0000 C   0  0
   -0.2539   -3.0124    0.0000 C   0  0
    0.1642   -3.7236    0.0000 O   0  0
    0.1530   -2.2947    0.0000 N   0  0
    0.9779   -2.2883    0.0000 C   0  0
    1.3948   -3.0005    0.0000 N   0  0
    2.2191   -2.9944    0.0000 C   0  0
    2.6268   -2.2762    0.0000 C   0  0
    1.3814   -1.5723    0.0000 C   0  0
    2.2042   -1.5671    0.0000 C   0  0
    2.4542   -0.7822    0.0000 N   0  0
    1.7848   -0.3035    0.0000 C   0  0
    1.1223   -0.7914    0.0000 C   0  0
    3.1676   -0.3678    0.0000 C   0  0
    3.8812   -0.7794    0.0000 C   0  0
    4.5941   -0.3657    0.0000 C   0  0
    4.5924    0.4602    0.0000 C   0  0
    3.8718    0.8706    0.0000 C   0  0
    3.1618    0.4546    0.0000 C   0  0
    5.3094   -0.7767    0.0000 N   0  0
    6.0230   -0.3627    0.0000 C   0  0
    6.7384   -0.7736    0.0000 C   0  0
    6.0213    0.4623    0.0000 O   0  0
    6.7384   -1.5996    0.0000 C   0  0
    7.4529   -2.0105    0.0000 C   0  0
    8.1674   -1.5964    0.0000 C   0  0
    8.1630   -0.7672    0.0000 C   0  0
    7.4479   -0.3600    0.0000 C   0  0
    8.8751   -0.3506    0.0000 C   0  0
    9.5919   -0.7591    0.0000 F   0  0
    8.8705    0.4744    0.0000 F   0  0
    9.4850    0.2042    0.0000 F   0  0
    8.8833   -2.0065    0.0000 N   0  0
    8.8832   -2.8285    0.0000 C   0  0
    9.5950   -3.2385    0.0000 C   0  0
   10.3104   -2.8270    0.0000 O   0  0
   10.3096   -2.0010    0.0000 C   0  0
    9.5932   -1.5865    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 21 25  1  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 26 27  1  0
 13 15  1  0
 26 28  2  0
 14 10  1  0
 27 29  2  0
 14 15  2  0
 29 30  1  0
  1  2  2  0
 30 31  2  0
  6  7  1  0
 31 32  1  0
  3  4  2  0
 32 33  2  0
 33 27  1  0
  7  8  2  0
 32 34  1  0
 34 35  1  0
 15 16  1  0
 34 36  1  0
 16 17  1  0
 34 37  1  0
 17 18  2  0
 31 38  1  0
 38 39  1  0
 18 14  1  0
  7  9  1  0
 16 19  1  0
  4  5  1  0
 19 20  2  0
 38 43  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
M  END

><pIC50 value against TTDS00008>
5.97551433230083

><pIC50 value against TTDS00090>
7.01772876696043

$$$$

          08180812492D 1   1.00000     0.00000     0

 37 41  0     0  0            999 V2000
    5.5123   -5.1361    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2287   -4.7227    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2258   -3.8922    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5105   -3.4831    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5051   -2.6609    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2200   -2.2469    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2179   -1.4227    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5017   -1.0115    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7861   -1.4306    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.2534    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0104   -4.9780    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7974   -4.7232    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7972   -3.8953    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0090   -3.6410    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5249   -4.3127    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7517   -2.8572    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4981   -0.1865    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2108    0.2291    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9270   -0.1803    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2072    1.0541    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6397    0.2353    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3525   -0.1779    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0647    0.2370    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0616    1.0628    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3403    1.4721    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6311    1.0548    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9128    1.4606    0.0000 F   0  0  0  0  0  0           0  0  0
    9.7808   -0.1728    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5121   -5.9611    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2264   -6.3737    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2262   -7.1987    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9406   -7.6114    0.0000 N   0  0  3  0  0  0           0  0  0
    6.9350   -8.4340    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6453   -8.8466    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3623   -8.4378    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3645   -7.6118    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6497   -7.1946    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
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
 29 30  1  0     0  0
  8 17  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  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
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDS00090>
7.46852108295774

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    0.6873   -9.6941    0.0000 C   0  0
    0.6864  -10.5235    0.0000 C   0  0
    1.4031  -10.9407    0.0000 C   0  0
    2.1211  -10.5231    0.0000 C   0  0
    2.1189   -9.6913    0.0000 C   0  0
    1.4017   -9.2835    0.0000 C   0  0
    2.8343   -9.2765    0.0000 C   0  0
    3.5917   -9.6048    0.0000 C   0  0
    4.1409   -8.9870    0.0000 C   0  0
    3.7261   -8.2715    0.0000 N   0  0
    2.9174   -8.4492    0.0000 N   0  0
    4.9641   -9.0702    0.0000 N   0  0
    5.3053   -9.8251    0.0000 C   0  0
    4.8202  -10.4969    0.0000 O   0  0
    6.1296   -9.8233    0.0000 C   0  0
    6.5397  -10.5389    0.0000 C   0  0
    7.3632  -10.5375    0.0000 C   0  0
    7.7763   -9.8218    0.0000 C   0  0
    7.3565   -9.1061    0.0000 C   0  0
    6.5344   -9.1110    0.0000 C   0  0
   -0.0258   -9.2810    0.0000 N   0  0
   -0.7402   -9.6920    0.0000 S   0  0
   -1.4532   -9.2788    0.0000 C   0  0
   -1.4495   -8.4558    0.0000 C   0  0
   -2.1618   -8.0427    0.0000 C   0  0
   -2.8771   -8.4538    0.0000 C   0  0
   -2.8756   -9.2821    0.0000 C   0  0
   -2.1628   -9.6914    0.0000 C   0  0
   -0.3310  -10.4024    0.0000 O   0  0
   -1.1551  -10.4024    0.0000 O   0  0
    8.6003   -9.8188    0.0000 N   0  0
    9.0124  -10.5354    0.0000 C   0  0
    9.8330  -10.5345    0.0000 C   0  0
   10.2463   -9.8211    0.0000 N   0  0
    9.8330   -9.1071    0.0000 C   0  0
    9.0063   -9.1063    0.0000 C   0  0
   11.0705   -9.8214    0.0000 C   0  0
   -2.1601   -7.2186    0.0000 Cl  0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 25 38  1  0
M  END

><pIC50 value against TTDS00008>
6.60205999132796

><pIC50 value against TTDS00090>
8.09691001300806

$$$$

          11280715332D 1   1.00000     0.00000     0

 33 38  0     0  0            999 V2000
    1.4792   -1.4417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.9792   -0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5125   -0.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6875    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.9333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9750   -0.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1250   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0083   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292    1.8333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7125   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7208   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4208    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9042   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -4.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8458    0.1000    0.0000 C   0  0  3  0  0  0           0  0  0
    1.3792   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5708   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8333    0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3750    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -0.6250    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  2  1  0     0  0
  5  6  1  0     0  0
  6  4  2  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11 15  1  0     0  0
 12  6  1  0     0  0
 13  4  1  0     0  0
 14 13  1  0     0  0
 15  7  1  0     0  0
 16  9  2  0     0  0
 17  8  2  0     0  0
 18 10  2  0     0  0
 19  1  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
 22 16  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 12  1  0     0  0
 26 14  1  0     0  0
 27 29  1  0     0  0
 28 21  1  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
 31 28  1  0     0  0
 32 25  2  0     0  0
 33 26  2  0     0  0
  3  8  1  0     0  0
  7  5  2  0     0  0
 17 20  1  0     0  0
 14 12  2  0     0  0
 10 11  1  0     0  0
 33 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00090>
8.79588001734407

$$$$

  SciTegic12011113442D

 36 40  0  0  0  0            999 V2000
   -0.5903    0.1986    0.0000 C   0  0
   -0.5912   -0.6307    0.0000 C   0  0
    0.1256   -1.0481    0.0000 C   0  0
    0.8436   -0.6303    0.0000 C   0  0
    0.8413    0.2015    0.0000 C   0  0
    0.1242    0.6093    0.0000 C   0  0
    1.5569    0.6162    0.0000 C   0  0
    2.3142    0.2880    0.0000 C   0  0
    2.8635    0.9057    0.0000 C   0  0
    2.4487    1.6213    0.0000 N   0  0
    1.6399    1.4436    0.0000 N   0  0
    3.6867    0.8226    0.0000 N   0  0
    4.0280    0.0677    0.0000 C   0  0
    3.5427   -0.6042    0.0000 O   0  0
    4.8522    0.0695    0.0000 C   0  0
    5.2624   -0.6461    0.0000 C   0  0
    6.0860   -0.6447    0.0000 C   0  0
    6.4989    0.0710    0.0000 C   0  0
    6.0792    0.7867    0.0000 C   0  0
    5.2570    0.7817    0.0000 C   0  0
   -1.3034    0.6117    0.0000 N   0  0
   -2.0178    0.2008    0.0000 S   0  0
   -2.7309    0.6140    0.0000 C   0  0
   -1.6086   -0.5097    0.0000 O   0  0
   -2.4327   -0.5097    0.0000 O   0  0
    7.3231    0.0740    0.0000 N   0  0
    7.7352   -0.6426    0.0000 C   0  0
    8.5557   -0.6418    0.0000 C   0  0
    8.9692    0.0716    0.0000 O   0  0
    8.5558    0.7857    0.0000 C   0  0
    7.7290    0.7864    0.0000 C   0  0
   -2.7271    1.4370    0.0000 C   0  0
   -3.4394    1.8502    0.0000 C   0  0
   -4.1548    1.4391    0.0000 C   0  0
   -4.1534    0.6106    0.0000 C   0  0
   -3.4406    0.2013    0.0000 C   0  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 18 26  1  0
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  1  0
 23 32  2  0
  7  8  1  0
 32 33  1  0
 15 16  2  0
 33 34  2  0
  3  4  2  0
 34 35  1  0
 16 17  1  0
 35 36  2  0
 36 23  1  0
M  END

><pIC50 value against TTDS00008>
6.34678748622466

><pIC50 value against TTDS00090>
7.53760200210104

$$$$

  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 TTDS00008>
6.50863830616573

><pIC50 value against TTDS00090>
7.22184874961636

$$$$

  SciTegic01181116592D

 29 33  0  0  0  0            999 V2000
   -2.3030  -13.6488    0.0000 C   0  0
   -1.5871  -13.2357    0.0000 C   0  0
   -1.5900  -12.4057    0.0000 C   0  0
   -2.3048  -11.9968    0.0000 N   0  0
   -3.0175  -13.2362    0.0000 N   0  0
   -3.0162  -12.4078    0.0000 C   0  0
   -3.8038  -12.1505    0.0000 C   0  0
   -4.2918  -12.8200    0.0000 C   0  0
   -3.8058  -13.4909    0.0000 N   0  0
   -0.8759  -13.6460    0.0000 C   0  0
   -0.8760  -14.4718    0.0000 C   0  0
   -0.1621  -14.8828    0.0000 C   0  0
    0.5523  -14.4694    0.0000 C   0  0
    0.5483  -13.6405    0.0000 C   0  0
   -0.1661  -13.2332    0.0000 C   0  0
    1.2676  -14.8795    0.0000 O   0  0
    1.9803  -14.4652    0.0000 C   0  0
    2.6956  -14.8754    0.0000 C   0  0
    3.4085  -14.4611    0.0000 N   0  0
    4.1236  -14.8761    0.0000 C   0  0
    4.8342  -14.4654    0.0000 C   0  0
    4.8361  -13.6404    0.0000 O   0  0
    4.1211  -13.2281    0.0000 C   0  0
    3.4041  -13.6405    0.0000 C   0  0
   -4.0581  -11.3636    0.0000 C   0  0
   -3.5725  -10.6973    0.0000 C   0  0
   -4.0561  -10.0295    0.0000 N   0  0
   -4.8406  -10.2831    0.0000 N   0  0
   -4.8418  -11.1075    0.0000 C   0  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 25 26  1  0
 11 12  1  0
  5  1  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 25  2  0
  7 25  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic01161211212D

 18 20  0  0  0  0            999 V2000
    3.6348   -5.4157    0.0000 C   0  0
    3.6348   -6.2442    0.0000 C   0  0
    4.3485   -6.6563    0.0000 C   0  0
    4.3485   -4.9991    0.0000 C   0  0
    5.0667   -5.4157    0.0000 C   0  0
    5.0631   -6.2442    0.0000 C   0  0
    5.7750   -6.6593    0.0000 N   0  0
    6.4950   -6.2504    0.0000 C   0  0
    6.4985   -5.4218    0.0000 C   0  0
    5.7821   -5.0022    0.0000 N   0  0
    7.2117   -5.0167    0.0000 C   0  0
    7.9230   -5.4346    0.0000 C   0  0
    8.6366   -5.0299    0.0000 C   0  0
    8.6451   -4.2055    0.0000 C   0  0
    7.9338   -3.7876    0.0000 C   0  0
    7.2140   -4.1940    0.0000 C   0  0
    2.9202   -5.0054    0.0000 C   0  0
    2.9212   -6.6563    0.0000 C   0  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 11 12  2  0
  5  6  2  0
  1  2  1  0
  1  4  2  0
  2  3  2  0
  3  6  1  0
 11 16  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 11  1  0
  5  4  1  0
  1 17  1  0
  5 10  1  0
  2 18  1  0
M  END

><pIC50 value against TTDS00008>
5.20760831050175

><pIC50 value against TTDS00090>
5.95860731484178

$$$$

  SciTegic01181116592D

 24 26  0  0  0  0            999 V2000
    2.3361    0.4667    0.0000 C   0  0
    2.3349   -0.3607    0.0000 C   0  0
    3.0497   -0.7735    0.0000 C   0  0
    3.7662   -0.3602    0.0000 C   0  0
    3.7633    0.4703    0.0000 C   0  0
    3.0479    0.8795    0.0000 C   0  0
    1.6215    0.8791    0.0000 N   0  0
    0.9344    0.4224    0.0000 C   0  0
    0.1657    0.7126    0.0000 O   0  0
   -0.3466    0.0659    0.0000 C   0  0
    0.1101   -0.6212    0.0000 C   0  0
    0.9046   -0.3990    0.0000 N   0  0
    4.4813   -0.7716    0.0000 S   0  0
    5.1951   -0.3579    0.0000 N   0  0
    4.0625   -1.4833    0.0000 O   0  0
    4.6917   -1.5667    0.0000 O   0  0
   -1.1665    0.1002    0.0000 C   0  0
   -1.5482    0.8329    0.0000 C   0  0
   -2.3717    0.8675    0.0000 C   0  0
   -2.8145    0.1704    0.0000 C   0  0
   -2.4278   -0.5632    0.0000 C   0  0
   -1.6055   -0.5943    0.0000 C   0  0
   -2.8672   -1.2614    0.0000 O   0  0
   -3.6388    0.2036    0.0000 O   0  0
 11 12  1  0
 12  8  2  0
  6  1  1  0
  4 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 13 15  2  0
  3  4  2  0
 13 16  2  0
  7  8  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
 22 17  1  0
 10 17  1  0
  9 10  1  0
 21 23  1  0
 10 11  2  0
 20 24  1  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00090>
6.88605664769316

$$$$

  Mrv0541 04051115152D          

 30 34  0  0  0  0            999 V2000
    4.2322   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2322   -1.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -1.8192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0546   -1.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0546   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691   -0.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836   -0.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7691    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    1.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980    0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1980   -0.1692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827   -0.4242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676    0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9827    0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376    1.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    1.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2995    2.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7475    3.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9405    3.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6856    2.3084    0.0000 C   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  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
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 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  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
 29 28  1  0  0  0  0
 29 30  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic02101214292D

 28 32  0  0  0  0            999 V2000
    4.2340   -0.9745    0.0000 C   0  0
    4.2328   -1.8014    0.0000 C   0  0
    4.9472   -2.2141    0.0000 N   0  0
    4.9454   -0.5619    0.0000 C   0  0
    5.6604   -0.9708    0.0000 C   0  0
    5.6607   -1.8015    0.0000 C   0  0
    6.4507   -2.0580    0.0000 N   0  0
    6.9389   -1.3858    0.0000 C   0  0
    6.4503   -0.7139    0.0000 C   0  0
    3.5202   -2.2134    0.0000 C   0  0
    2.8062   -1.7989    0.0000 C   0  0
    2.0922   -2.2099    0.0000 C   0  0
    2.0911   -3.0354    0.0000 C   0  0
    2.8100   -3.4481    0.0000 C   0  0
    3.5209   -3.0347    0.0000 C   0  0
    1.3772   -3.4481    0.0000 O   0  0
    6.7047    0.0689    0.0000 C   0  0
    7.5126    0.2395    0.0000 C   0  0
    7.7672    1.0230    0.0000 C   0  0
    7.2150    1.6365    0.0000 C   0  0
    6.4049    1.4614    0.0000 C   0  0
    6.1540    0.6781    0.0000 C   0  0
    7.4685    2.4212    0.0000 N   0  0
    8.2781    2.5910    0.0000 C   0  0
    8.5324    3.3716    0.0000 C   0  0
    7.9826    3.9866    0.0000 N   0  0
    7.1750    3.8155    0.0000 C   0  0
    6.9171    3.0295    0.0000 C   0  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  5  4  2  0
 13 16  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
  5  6  1  0
 21 22  2  0
 22 17  1  0
  9 17  1  0
 10 11  2  0
 20 23  1  0
 23 24  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
5.32239304727951

><pIC50 value against TTDS00090>
6.95467702121334

$$$$

          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -4.5348   -2.3416    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5359   -3.1690    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8211   -3.5819    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8229   -1.9289    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1065   -3.1644    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1075   -2.3380    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4594   -1.8162    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4540   -3.6807    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6498   -1.9938    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6442   -3.4918    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2892   -2.7403    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1391   -1.3466    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3218   -1.4672    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1893   -0.8205    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1158   -0.0530    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9367    0.0640    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4442   -0.5838    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8254   -1.1039    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3947    0.5951    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2112    0.4772    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7216    1.1254    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5173   -0.2889    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5381    1.0074    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8411    0.2399    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6569    0.1217    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1682    0.7703    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8580    1.5394    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0431    1.6539    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3661    2.1893    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7708    2.9083    0.0000 F   0  0  0  0  0  0           0  0  0
    5.0525    1.7316    0.0000 F   0  0  0  0  0  0           0  0  0
    3.6797    2.6470    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9848    0.6535    0.0000 F   0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  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  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  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
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
 15 16  1  0     0  0
 26 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00090>
8.15490195998574

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -4.0503  -10.0402    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3338   -9.6269    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3367   -8.7963    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0521   -8.3872    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0574   -7.5651    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3425   -7.1510    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3446   -6.3268    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0609   -5.9156    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7764   -6.3347    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7708   -7.1575    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5521   -9.8822    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7651   -9.6273    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7654   -8.7994    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5535   -8.5452    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0457   -9.2168    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.8108   -7.7613    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0644   -5.0906    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3517   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6355   -5.0845    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3553   -3.8501    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9228   -4.6689    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2100   -5.0820    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4978   -4.6672    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5009   -3.8413    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2222   -3.4321    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9314   -3.8493    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2182   -5.0769    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00090>
7.85387196432176

$$$$

  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 TTDS00008>
8.63827216398241

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

  SciTegic01161211222D

 17 19  0  0  0  0            999 V2000
   -2.7473   -8.7315    0.0000 C   0  0
   -2.7486   -9.5578    0.0000 C   0  0
   -2.0367   -9.9701    0.0000 C   0  0
   -1.3185   -9.5574    0.0000 C   0  0
   -1.3217   -8.7275    0.0000 C   0  0
   -2.0387   -8.3194    0.0000 C   0  0
   -2.0426   -7.4956    0.0000 N   0  0
   -2.0381  -10.7938    0.0000 C   0  0
   -2.0420  -12.4358    0.0000 C   0  0
   -1.3255  -12.0208    0.0000 C   0  0
   -1.3273  -11.1991    0.0000 C   0  0
   -2.7552  -12.0220    0.0000 C   0  0
   -2.7543  -11.1959    0.0000 C   0  0
   -3.5396  -10.9398    0.0000 C   0  0
   -4.0260  -11.6076    0.0000 N   0  0
   -3.5411  -12.2763    0.0000 N   0  0
   -3.7933  -10.1561    0.0000 N   0  0
  8 13  2  0
 12  9  2  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
 11  8  1  0
 12 13  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 12  1  0
  3  8  1  0
 14 17  1  0
M  END

><pIC50 value against TTDS00008>
5.31966448658544

><pIC50 value against TTDS00090>
7.36653154442041

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
   -3.8044  -27.1777    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0880  -26.7644    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0909  -25.9338    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8062  -25.5247    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8116  -24.7026    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0967  -24.2885    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0988  -23.4643    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8150  -23.0531    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5306  -23.4722    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5250  -24.2950    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3063  -27.0197    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5193  -26.7648    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5195  -25.9369    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3077  -25.6827    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7918  -26.3543    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.5650  -24.8988    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.8186  -22.2281    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1059  -21.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3897  -22.2220    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1095  -20.9876    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6770  -21.8064    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9642  -22.2195    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2520  -21.8047    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2551  -20.9788    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9764  -20.5696    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6856  -20.9868    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4039  -20.5810    0.0000 F   0  0  0  0  0  0           0  0  0
    0.4641  -22.2144    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8046  -28.0027    0.0000 F   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67571754470231

><pIC50 value against TTDS00090>
6.7619538968712

$$$$

  SciTegic01161211262D

 28 31  0  0  0  0            999 V2000
   11.0016  -23.1149    0.0000 C   0  0
   11.0003  -23.9420    0.0000 C   0  0
   11.7129  -24.3547    0.0000 C   0  0
   12.4318  -23.9415    0.0000 C   0  0
   12.4287  -23.1108    0.0000 C   0  0
   11.7109  -22.7023    0.0000 C   0  0
   11.7119  -25.1744    0.0000 C   0  0
   11.7077  -26.8228    0.0000 C   0  0
   12.4249  -26.4074    0.0000 C   0  0
   12.4230  -25.5849    0.0000 C   0  0
   11.7071  -21.8777    0.0000 N   0  0
   12.4192  -21.4622    0.0000 C   0  0
   12.4153  -20.6376    0.0000 O   0  0
   13.1352  -21.8710    0.0000 N   0  0
   13.8474  -21.4555    0.0000 C   0  0
   14.5641  -21.8675    0.0000 C   0  0
   15.2757  -21.4526    0.0000 C   0  0
   15.2723  -20.6272    0.0000 C   0  0
   14.5513  -20.2184    0.0000 C   0  0
   13.8426  -20.6356    0.0000 C   0  0
   10.9938  -26.4086    0.0000 C   0  0
   10.9993  -25.5817    0.0000 C   0  0
   10.2145  -25.3210    0.0000 C   0  0
    9.7241  -25.9868    0.0000 N   0  0
   10.2056  -26.6588    0.0000 N   0  0
    9.9651  -24.5351    0.0000 N   0  0
   15.9916  -21.8618    0.0000 F   0  0
   15.9839  -20.2106    0.0000 C   0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
 18 28  1  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDS00090>
7.32790214206428

$$$$

          05080814032D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    8.1361  -16.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1349  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8497  -17.9235    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8479  -16.2705    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5633  -16.6797    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5636  -17.5107    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3540  -17.7673    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3536  -16.4227    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8436  -17.0986    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6379  -16.8415    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6388  -16.0065    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8451  -15.7478    0.0000 N   0  0  0  0  0  0           0  0  0
   12.3071  -17.3263    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3063  -18.1513    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0906  -18.4071    0.0000 S   0  0  0  0  0  0           0  0  0
   13.5763  -17.7401    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0920  -17.0722    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8499  -18.7485    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1356  -19.1612    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4210  -18.7489    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1358  -19.9862    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4013  -17.7409    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2250  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0500  -17.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4625  -18.4520    0.0000 O   0  0  0  0  0  0           0  0  0
   17.2875  -18.4520    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6971  -19.1671    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5214  -19.1674    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9347  -18.4524    0.0000 C   0  0  0  0  0  0           0  0  0
   18.5178  -17.7356    0.0000 C   0  0  0  0  0  0           0  0  0
   17.6949  -17.7387    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7066  -19.1616    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9921  -18.7493    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.27572413039921

><pIC50 value against TTDS00090>
6.8153085691824

$$$$

  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 TTDS00008>
6.36451625318509

><pIC50 value against TTDS00090>
6.17457388223218

$$$$

  SciTegic12111210002D

 29 33  0  0  0  0            999 V2000
   -1.4042   -0.5208    0.0000 C   0  0
   -0.5792   -0.5208    0.0000 C   0  0
   -1.8167    0.1917    0.0000 C   0  0
   -1.8167   -1.2375    0.0000 C   0  0
   -2.6417    0.1917    0.0000 C   0  0
   -0.0958   -1.1917    0.0000 N   0  0
   -2.6417   -1.2375    0.0000 N   0  0
   -0.0958    0.1458    0.0000 N   0  0
   -3.0542   -0.5208    0.0000 C   0  0
    0.6875   -0.1083    0.0000 C   0  0
    2.8333    0.3042    0.0000 N   0  0
    0.6875   -0.9333    0.0000 C   0  0
    1.4042    0.3042    0.0000 C   0  0
    2.1167   -0.1083    0.0000 C   0  0
    4.2625    1.1292    0.0000 N   0  0
   -3.0542    0.9083    0.0000 C   0  0
   -1.4042   -1.9500    0.0000 O   0  0
   -1.4042    0.9083    0.0000 N   0  0
    3.5458   -0.1083    0.0000 C   0  0
    2.8333    1.1292    0.0000 C   0  0
    1.4042   -1.3458    0.0000 C   0  0
    2.1167   -0.9333    0.0000 C   0  0
    3.5458    1.5417    0.0000 C   0  0
    4.2625    0.3042    0.0000 C   0  0
   -2.6417    1.6208    0.0000 F   0  0
   -3.8792   -0.5208    0.0000 C   0  0
    4.9750    1.5417    0.0000 C   0  0
   -4.2917    0.1917    0.0000 C   0  0
   -3.8792    0.9083    0.0000 C   0  0
  2  1  1  0
  3  1  2  0
  4  1  1  0
  5  3  1  0
  6  2  2  0
  7  4  1  0
  8  2  1  0
  9  5  2  0
 10  8  1  0
 11 14  1  0
 12  6  1  0
 13 10  2  0
 14 13  1  0
 15 23  1  0
 16  5  1  0
 17  4  2  0
 18  3  1  0
 19 11  1  0
 20 11  1  0
 21 12  2  0
 22 21  1  0
 23 20  1  0
 24 19  1  0
 25 16  1  0
 26  9  1  0
 27 15  1  0
 28 29  1  0
 29 16  2  0
 10 12  1  0
  7  9  1  0
 22 14  2  0
 28 26  2  0
 24 15  1  0
M  END

><pIC50 value against TTDS00008>
7.33724216831843

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    1.4789  -17.5485    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1953  -17.1352    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1925  -16.3047    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4771  -15.8955    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4718  -15.0734    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1867  -14.6594    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1846  -13.8351    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4683  -13.4240    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7527  -13.8430    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7583  -14.6659    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0230  -17.3905    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7641  -17.1357    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7638  -16.3077    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0244  -16.0535    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5085  -16.7252    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2816  -15.2697    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4648  -12.5990    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1774  -12.1834    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8937  -12.5928    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1739  -11.3584    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6064  -12.1772    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3192  -12.5904    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0313  -12.1755    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0282  -11.3496    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3070  -10.9404    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5977  -11.3576    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7474  -12.5853    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00090>
8.22184874961636

$$$$

          11290714372D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -3.3128   -3.7277    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5963   -3.3144    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5992   -2.4838    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3146   -2.0747    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8146   -3.5697    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0276   -3.3148    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0279   -2.4869    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8160   -2.2327    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3001   -2.9043    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3190   -1.2531    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6038   -0.8396    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6053   -0.0153    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3213    0.3964    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0372   -0.0222    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0321   -0.8450    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0733   -1.4488    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3242    1.2214    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6112    1.6364    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6142    2.4614    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8953    1.2265    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1823    1.6416    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4674    1.2278    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2451    1.6422    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2426    2.4681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4784    2.8778    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1879    2.4611    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9608    1.2319    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3130   -4.5527    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0275   -4.9650    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7408   -4.5540    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4532   -4.9628    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4577   -5.7881    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7435   -6.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0248   -5.7925    0.0000 C   0  0  0  0  0  0           0  0  0
  8 16  1  0     0  0
  5  6  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  6  7  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  2  0     0  0
 23 27  1  0     0  0
  2  3  1  0     0  0
  1 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  4 10  1  0     0  0
  3  4  2  0     0  0
 29 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 TTDS00008>
6.4089353929735

><pIC50 value against TTDS00090>
6.34678748622466

$$$$

  SciTegic01161211232D

 27 30  0  0  0  0            999 V2000
    2.5715  -15.5850    0.0000 C   0  0
    2.5703  -16.4118    0.0000 C   0  0
    3.2824  -16.8242    0.0000 C   0  0
    4.0011  -16.4112    0.0000 C   0  0
    3.9979  -15.5811    0.0000 C   0  0
    3.2804  -15.1726    0.0000 C   0  0
    3.2814  -17.6435    0.0000 C   0  0
    3.2773  -19.2912    0.0000 C   0  0
    3.9940  -18.8758    0.0000 C   0  0
    3.9922  -18.0539    0.0000 C   0  0
    3.2766  -14.3485    0.0000 N   0  0
    3.9884  -13.9332    0.0000 C   0  0
    3.9846  -13.1090    0.0000 O   0  0
    4.7040  -14.3419    0.0000 N   0  0
    5.4158  -13.9265    0.0000 C   0  0
    6.1321  -14.3383    0.0000 C   0  0
    6.8434  -13.9236    0.0000 C   0  0
    6.8400  -13.0986    0.0000 C   0  0
    6.1194  -12.6901    0.0000 C   0  0
    5.4111  -13.1071    0.0000 C   0  0
    2.5637  -18.8771    0.0000 C   0  0
    2.5692  -18.0507    0.0000 C   0  0
    1.7849  -17.7901    0.0000 C   0  0
    1.2946  -18.4554    0.0000 N   0  0
    1.7760  -19.1271    0.0000 N   0  0
    1.5355  -17.0045    0.0000 N   0  0
    7.5589  -14.3327    0.0000 Cl  0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  SciTegic01161211222D

 35 39  0  0  0  0            999 V2000
   -3.6085  -17.4802    0.0000 C   0  0
   -3.6099  -18.3078    0.0000 C   0  0
   -2.8969  -18.7207    0.0000 C   0  0
   -2.1776  -18.3072    0.0000 C   0  0
   -2.1807  -17.4762    0.0000 C   0  0
   -2.8988  -17.0675    0.0000 C   0  0
   -2.9027  -16.2425    0.0000 N   0  0
   -2.1902  -15.8266    0.0000 C   0  0
   -2.1941  -15.0016    0.0000 O   0  0
   -1.4738  -16.2358    0.0000 N   0  0
   -0.7613  -15.8200    0.0000 C   0  0
   -0.0478  -16.2301    0.0000 C   0  0
    0.6642  -15.8149    0.0000 C   0  0
    0.6607  -14.9892    0.0000 C   0  0
   -0.0606  -14.5802    0.0000 C   0  0
   -0.7698  -14.9977    0.0000 C   0  0
    1.3803  -16.2244    0.0000 C   0  0
   -2.8983  -19.5457    0.0000 C   0  0
   -2.9020  -21.1901    0.0000 C   0  0
   -2.1845  -20.7744    0.0000 C   0  0
   -2.1864  -19.9516    0.0000 C   0  0
   -3.6163  -20.7756    0.0000 C   0  0
   -3.6155  -19.9484    0.0000 C   0  0
   -4.4020  -19.6917    0.0000 C   0  0
   -4.8891  -20.3606    0.0000 N   0  0
   -4.4035  -21.0304    0.0000 N   0  0
   -4.6560  -18.9069    0.0000 N   0  0
   -2.9024  -22.0151    0.0000 O   0  0
   -3.6169  -22.4274    0.0000 C   0  0
   -3.6172  -23.2523    0.0000 C   0  0
   -4.3317  -23.6642    0.0000 N   0  0
   -5.1181  -23.4131    0.0000 C   0  0
   -5.6009  -24.0821    0.0000 C   0  0
   -5.1137  -24.7481    0.0000 C   0  0
   -4.3300  -24.4904    0.0000 C   0  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 19 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
M  END

><pIC50 value against TTDS00008>
7.50863830616573

><pIC50 value against TTDS00090>
6.92081875395237

$$$$

  SciTegic01161211253D

 34 37  0  0  0  0            999 V2000
   14.8289  -12.0806    0.0000 N   0  0
   15.4982  -11.5981    0.0000 C   0  0
   15.2404  -10.8113    0.0000 C   0  0
   14.4164  -10.8098    0.0000 C   0  0
   14.1596  -11.5981    0.0000 C   0  0
   11.2236  -13.0916    0.0000 C   0  0
   11.2224  -13.9190    0.0000 C   0  0
   11.9372  -14.3319    0.0000 C   0  0
   11.9354  -12.6789    0.0000 C   0  0
   12.6508  -13.0880    0.0000 C   0  0
   12.6511  -13.9144    0.0000 C   0  0
   13.4372  -14.1696    0.0000 N   0  0
   13.9228  -13.5008    0.0000 C   0  0
   13.4376  -12.8312    0.0000 C   0  0
   14.7478  -13.5005    0.0000 O   0  0
   13.4426  -12.0063    0.0000 C   0  0
   10.5076  -14.3309    0.0000 N   0  0
    9.7935  -13.9179    0.0000 C   0  0
    9.0787  -14.3298    0.0000 N   0  0
    9.7941  -13.0929    0.0000 O   0  0
    8.3645  -13.9167    0.0000 C   0  0
    8.3700  -13.0907    0.0000 C   0  0
    7.6567  -12.6777    0.0000 C   0  0
    6.9409  -13.0897    0.0000 C   0  0
    6.9429  -13.9190    0.0000 C   0  0
    7.6568  -14.3283    0.0000 C   0  0
   13.9317  -10.1422    0.0000 C   0  0
   16.2824  -11.8542    0.0000 C   0  0
   15.7251  -10.1437    0.0000 C   0  0
   16.5500  -10.1417    0.0000 C   0  0
   16.9643  -10.8551    0.0000 O   0  0
   16.9583   -9.4250    0.0000 O   0  0
    6.2262  -12.6776    0.0000 O   0  0
    6.2258  -11.8526    0.0000 C   0  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
  2 28  1  0
 13 14  1  0
  3 29  1  0
 14 10  1  0
 29 30  1  0
  2  3  2  0
 30 31  1  0
 13 15  2  0
 30 32  2  0
  7  8  1  0
 24 33  1  0
 14 16  2  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
8.32790214206428

><pIC50 value against TTDS00090>
8.39794000867204

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
    2.2533   -0.0412    0.0000 C   0  0
    2.2520   -0.8687    0.0000 C   0  0
    2.9649   -1.2816    0.0000 C   0  0
    3.6842   -0.8683    0.0000 C   0  0
    3.6810   -0.0372    0.0000 C   0  0
    2.9630    0.3716    0.0000 C   0  0
    2.9638   -2.1017    0.0000 C   0  0
    2.9597   -3.7509    0.0000 C   0  0
    3.6771   -3.3353    0.0000 C   0  0
    3.6754   -2.5124    0.0000 C   0  0
    2.9590    1.1965    0.0000 N   0  0
    3.6715    1.6123    0.0000 C   0  0
    3.6677    2.4372    0.0000 O   0  0
    4.3879    1.2032    0.0000 N   0  0
    5.1003    1.6190    0.0000 C   0  0
    5.8173    1.2067    0.0000 C   0  0
    6.5294    1.6218    0.0000 C   0  0
    6.5260    2.4476    0.0000 C   0  0
    5.8046    2.8566    0.0000 C   0  0
    5.0956    2.4392    0.0000 C   0  0
    2.2454   -3.3365    0.0000 C   0  0
    2.2509   -2.5092    0.0000 C   0  0
    1.4659   -2.2483    0.0000 C   0  0
    0.9751   -2.9144    0.0000 N   0  0
    1.4569   -3.5868    0.0000 N   0  0
    1.2162   -1.4621    0.0000 N   0  0
    7.2455    1.2124    0.0000 C   0  0
    2.9594   -4.5759    0.0000 O   0  0
    2.2448   -4.9881    0.0000 C   0  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
  8 28  1  0
 12 13  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDS00090>
7.53760200210104

$$$$

          11280715482D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    2.3792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9792   -2.6917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1875   -4.0000    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5625   -3.2792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2000   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9917   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.2792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8542    0.4958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8667    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6167   -1.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9792   -4.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2125   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    0.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -2.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6667    1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -1.9375    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8292   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    2.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0292    1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    1.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    3.5083    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  4  1  0     0  0
  6  3  1  0     0  0
  7 12  1  0     0  0
  8  2  2  0     0  0
  9  1  2  0     0  0
 10  6  2  0     0  0
 11 15  2  0     0  0
 12 18  1  0     0  0
 13  7  1  0     0  0
 14  6  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17  5  1  0     0  0
 18 23  1  0     0  0
 19  7  2  0     0  0
 20 17  1  0     0  0
 21 13  1  0     0  0
 22  8  1  0     0  0
 23 14  2  0     0  0
 24 21  1  0     0  0
 25 24  2  0     0  0
 26 27  1  0     0  0
 27 21  2  0     0  0
 28 26  2  0     0  0
 29 25  1  0     0  0
  5  3  1  0     0  0
 11  8  1  0     0  0
 10 20  1  0     0  0
 18 16  2  0     0  0
 28 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.82390874094432

><pIC50 value against TTDS00090>
7.44369749923271

$$$$

  SciTegic05061116452D

 24 25  0  0  0  0            999 V2000
    7.7527   -4.6375    0.0000 C   0  0
    7.7516   -5.4648    0.0000 C   0  0
    8.4664   -5.8777    0.0000 C   0  0
    9.1800   -4.6338    0.0000 C   0  0
    8.4646   -4.2247    0.0000 C   0  0
    8.4621   -3.3997    0.0000 O   0  0
    7.0368   -5.8768    0.0000 O   0  0
    6.3226   -5.4637    0.0000 C   0  0
    9.8929   -4.2186    0.0000 C   0  0
   10.6089   -4.6284    0.0000 O   0  0
    9.8898   -3.3936    0.0000 O   0  0
   11.3218   -4.2133    0.0000 C   0  0  1  0  0  0
   11.3187   -3.3883    0.0000 C   0  0
   12.7508   -4.2079    0.0000 C   0  0
   13.4668   -4.6177    0.0000 C   0  0
   13.4699   -5.4427    0.0000 C   0  0
   14.1859   -5.8525    0.0000 O   0  0
   12.7570   -5.8579    0.0000 C   0  0
   12.0409   -5.4481    0.0000 C   0  0
   12.0378   -4.6231    0.0000 C   0  0
   11.3280   -5.8632    0.0000 C   0  0
   10.6120   -5.4534    0.0000 C   0  0
    9.8991   -5.8686    0.0000 C   0  0
    9.1831   -5.4588    0.0000 C   0  0
  5  1  1  0
 10 12  1  0
 12 20  1  0
  2  3  1  0
 12 13  1  1
  5  6  1  0
 20 14  1  0
  3 24  2  0
 14 15  2  0
  2  7  1  0
 15 16  1  0
  1  2  2  0
 16 17  2  0
  7  8  1  0
 16 18  1  0
 24  4  1  0
 18 19  1  0
  4  9  1  0
 19 21  1  0
  9 10  1  0
 21 22  1  0
  4  5  2  0
 22 23  1  0
  9 11  2  0
 23 24  1  0
M  END

><pIC50 value against TTDS00008>
6.76955107862173

><pIC50 value against TTDS00090>
6.07058107428571

$$$$

  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 TTDS00008>
8.53760200210104

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
    2.8145   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -1.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -3.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584   -1.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0738   -1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4607   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322   -2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4168   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3559   -0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9969   -0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3861   -1.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0505   -0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -0.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1999    0.7178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    1.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945    0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494   -0.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -1.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    0.1366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1494   -2.4428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191   -3.0370    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6915   -0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8174   -0.3808    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    0.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1462    1.1266    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8408    0.5454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
 23  1  2  0  0  0  0
 23  2  1  0  0  0  0
  2 25  2  0  0  0  0
  2  5  1  0  0  0  0
 25  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  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
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 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 27 13  2  0  0  0  0
 14 28  1  0  0  0  0
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 16 15  1  0  0  0  0
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 17 18  1  1  0  0  0
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 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 23 22  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.4089353929735

><pIC50 value against TTDS00090>
6.1249387366083

$$$$

  SciTegic01161211253D

 35 38  0  0  0  0            999 V2000
    4.2202  -18.1961    0.0000 N   0  0
    4.8895  -17.7136    0.0000 C   0  0
    4.6317  -16.9269    0.0000 C   0  0
    3.8078  -16.9254    0.0000 C   0  0
    3.5510  -17.7136    0.0000 C   0  0
    0.6152  -19.2070    0.0000 C   0  0
    0.6141  -20.0344    0.0000 C   0  0
    1.3288  -20.4472    0.0000 C   0  0
    1.3270  -18.7943    0.0000 C   0  0
    2.0424  -19.2034    0.0000 C   0  0
    2.0426  -20.0298    0.0000 C   0  0
    2.8286  -20.2850    0.0000 N   0  0
    3.3143  -19.6162    0.0000 C   0  0
    2.8290  -18.9467    0.0000 C   0  0
    4.1392  -19.6159    0.0000 O   0  0
    2.8341  -18.1217    0.0000 C   0  0
   -0.1007  -20.4463    0.0000 N   0  0
   -0.8148  -20.0332    0.0000 C   0  0
   -1.5296  -20.4452    0.0000 N   0  0
   -0.8141  -19.2082    0.0000 O   0  0
   -2.2437  -20.0321    0.0000 C   0  0
   -2.2382  -19.2061    0.0000 C   0  0
   -2.9514  -18.7932    0.0000 C   0  0
   -3.6672  -19.2051    0.0000 C   0  0
   -3.6652  -20.0344    0.0000 C   0  0
   -2.9513  -20.4436    0.0000 C   0  0
    3.3232  -16.2578    0.0000 C   0  0
    5.6737  -17.9697    0.0000 C   0  0
    5.1165  -16.2593    0.0000 C   0  0
    5.9413  -16.2572    0.0000 C   0  0
   -4.3818  -18.7931    0.0000 O   0  0
   -4.3823  -17.9681    0.0000 C   0  0
    6.3520  -15.5418    0.0000 C   0  0
    7.1769  -15.5398    0.0000 O   0  0
    5.9377  -14.8284    0.0000 O   0  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
  2 28  1  0
 13 14  1  0
  3 29  1  0
 14 10  1  0
 29 30  1  0
  2  3  2  0
 24 31  1  0
 13 15  2  0
 31 32  1  0
  7  8  1  0
 30 33  1  0
 14 16  2  0
 33 34  1  0
  8 11  2  0
 33 35  2  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00090>
8.56863623584101

$$$$

  SciTegic01161211253D

 31 34  0  0  0  0            999 V2000
    2.7826    0.7817    0.0000 N   0  0
    3.4518    1.2642    0.0000 C   0  0
    3.1941    2.0510    0.0000 C   0  0
    2.3701    2.0525    0.0000 C   0  0
    2.1134    1.2642    0.0000 C   0  0
   -0.8221   -0.2291    0.0000 C   0  0
   -0.8232   -1.0563    0.0000 C   0  0
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   -0.1104    0.1836    0.0000 C   0  0
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    0.6052   -1.0517    0.0000 C   0  0
    1.3911   -1.3069    0.0000 N   0  0
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    1.3915    0.0313    0.0000 C   0  0
    2.7016   -0.6380    0.0000 O   0  0
    1.3966    0.8560    0.0000 C   0  0
   -1.5380   -1.4682    0.0000 N   0  0
   -2.2521   -1.0552    0.0000 C   0  0
   -2.9668   -1.4671    0.0000 N   0  0
   -2.2514   -0.2304    0.0000 O   0  0
   -3.6808   -1.0540    0.0000 C   0  0
   -3.6753   -0.2282    0.0000 C   0  0
   -4.3885    0.1848    0.0000 C   0  0
   -5.1042   -0.2272    0.0000 C   0  0
   -5.1022   -1.0563    0.0000 C   0  0
   -4.3884   -1.4656    0.0000 C   0  0
    1.8857    2.7199    0.0000 C   0  0
    3.9144    2.4528    0.0000 C   0  0
    4.6227    2.0302    0.0000 O   0  0
    3.9264    3.2777    0.0000 O   0  0
    4.2360    1.0081    0.0000 C   0  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
  3 28  1  0
 13 14  1  0
 28 29  1  0
 14 10  1  0
 28 30  2  0
  2  3  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00008>
8.11918640771921

><pIC50 value against TTDS00090>
9.69897000433602

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    1.5347   -6.4776    0.0000 C   0  0
    1.5337   -7.3070    0.0000 C   0  0
    2.2506   -7.7243    0.0000 C   0  0
    2.9687   -7.3066    0.0000 C   0  0
    2.9664   -6.4748    0.0000 C   0  0
    2.2492   -6.0670    0.0000 C   0  0
    3.6820   -6.0600    0.0000 C   0  0
    4.4393   -6.3883    0.0000 C   0  0
    4.9886   -5.7704    0.0000 C   0  0
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    3.7650   -5.2326    0.0000 N   0  0
    5.8118   -5.8536    0.0000 N   0  0
    6.1532   -6.6086    0.0000 C   0  0
    5.6679   -7.2804    0.0000 O   0  0
    6.9774   -6.6068    0.0000 C   0  0
    7.3877   -7.3225    0.0000 C   0  0
    8.2112   -7.3210    0.0000 C   0  0
    8.6242   -6.6053    0.0000 C   0  0
    8.2045   -5.8895    0.0000 C   0  0
    7.3823   -5.8944    0.0000 C   0  0
    0.8216   -6.0644    0.0000 N   0  0
    0.1072   -6.4755    0.0000 S   0  0
   -0.6060   -6.0623    0.0000 C   0  0
   -0.6022   -5.2391    0.0000 C   0  0
   -1.3146   -4.8261    0.0000 C   0  0
   -2.0299   -5.2372    0.0000 C   0  0
   -2.0286   -6.0656    0.0000 C   0  0
   -1.3157   -6.4749    0.0000 C   0  0
    0.5164   -7.1860    0.0000 O   0  0
   -0.3078   -7.1860    0.0000 O   0  0
    9.4484   -6.6023    0.0000 N   0  0
    9.8606   -7.3190    0.0000 C   0  0
   10.6811   -7.3181    0.0000 C   0  0
   11.0946   -6.6046    0.0000 N   0  0
   10.6812   -5.8906    0.0000 C   0  0
    9.8544   -5.8898    0.0000 C   0  0
   11.9188   -6.6049    0.0000 C   0  0
   -1.3129   -4.0019    0.0000 C   0  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
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 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
 17 18  2  0
 25 38  1  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDS00090>
8.15490195998574

$$$$

  Mrv0541 04051115152D          

 34 38  0  0  0  0            999 V2000
   -2.2043   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259   -1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6333    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    2.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    0.4058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2043   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188   -1.2442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609   -1.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535   -0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7969   -1.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0825   -0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028    2.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4179    2.7232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2259    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404   -0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6548    0.4058    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 22  8  2  0  0  0  0
  8 24  1  0  0  0  0
 12 10  2  0  0  0  0
 28 10  1  0  0  0  0
 13 11  1  0  0  0  0
 11 29  2  0  0  0  0
 33 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
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 16 15  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
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 28 26  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.36957212497498

><pIC50 value against TTDS00090>
8.39794000867204

$$$$

  SciTegic01161211232D

 27 30  0  0  0  0            999 V2000
    2.4551  -10.4774    0.0000 C   0  0
    2.4537  -11.3049    0.0000 C   0  0
    3.1668  -11.7178    0.0000 C   0  0
    3.8860  -11.3045    0.0000 C   0  0
    3.8830  -10.4733    0.0000 C   0  0
    3.1648  -10.0646    0.0000 C   0  0
    3.1609   -9.2396    0.0000 N   0  0
    3.8734   -8.8238    0.0000 C   0  0
    3.8695   -7.9988    0.0000 O   0  0
    4.5898   -9.2329    0.0000 N   0  0
    5.3024   -8.8171    0.0000 C   0  0
    6.0158   -9.2272    0.0000 C   0  0
    6.7279   -8.8121    0.0000 C   0  0
    6.7244   -7.9862    0.0000 C   0  0
    6.0031   -7.5773    0.0000 C   0  0
    5.2939   -7.9947    0.0000 C   0  0
    3.1653  -12.5428    0.0000 C   0  0
    3.1616  -14.1873    0.0000 C   0  0
    3.8791  -13.7716    0.0000 C   0  0
    3.8772  -12.9487    0.0000 C   0  0
    2.4473  -13.7728    0.0000 C   0  0
    2.4481  -12.9455    0.0000 C   0  0
    1.6615  -12.6890    0.0000 C   0  0
    1.1745  -13.3578    0.0000 N   0  0
    1.6601  -14.0276    0.0000 N   0  0
    1.4075  -11.9041    0.0000 N   0  0
    6.0184  -10.0522    0.0000 C   0  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
  3 17  1  0
 17 22  2  0
 21 18  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 17  1  0
 21 22  1  0
  8 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  6  1  1  0
 23 26  1  0
 12 13  1  0
 12 27  1  0
M  END

><pIC50 value against TTDS00008>
7.09691001300806

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  SciTegic01161211232D

 30 33  0  0  0  0            999 V2000
   -4.2135   -0.1695    0.0000 C   0  0
   -4.2149   -0.9971    0.0000 C   0  0
   -3.5019   -1.4100    0.0000 C   0  0
   -2.7826   -0.9966    0.0000 C   0  0
   -2.7857   -0.1655    0.0000 C   0  0
   -3.5038    0.2432    0.0000 C   0  0
   -3.5077    1.0682    0.0000 N   0  0
   -2.7952    1.4841    0.0000 C   0  0
   -2.7991    2.3091    0.0000 O   0  0
   -2.0788    1.0749    0.0000 N   0  0
   -1.3663    1.4907    0.0000 C   0  0
   -0.6528    1.0806    0.0000 C   0  0
    0.0592    1.4957    0.0000 C   0  0
    0.0558    2.3215    0.0000 C   0  0
   -0.6656    2.7304    0.0000 C   0  0
   -1.3747    2.3130    0.0000 C   0  0
    0.7754    1.0862    0.0000 C   0  0
   -3.5033   -2.2350    0.0000 C   0  0
   -3.5070   -3.8795    0.0000 C   0  0
   -2.7895   -3.4638    0.0000 C   0  0
   -2.7914   -2.6409    0.0000 C   0  0
   -4.2213   -3.4650    0.0000 C   0  0
   -4.2205   -2.6377    0.0000 C   0  0
   -5.0071   -2.3811    0.0000 C   0  0
   -5.4941   -3.0500    0.0000 N   0  0
   -5.0085   -3.7198    0.0000 N   0  0
   -5.2610   -1.5963    0.0000 N   0  0
    0.7788    0.2612    0.0000 F   0  0
    1.4880    1.5017    0.0000 F   0  0
    1.4850    0.6737    0.0000 F   0  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 17 28  1  0
 13 14  2  0
 17 29  1  0
  6  7  1  0
 17 30  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00090>
8

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    8.6956   -3.6569    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4120   -3.2435    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4091   -2.4130    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6937   -2.0039    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6884   -1.1817    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4033   -0.7677    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4012    0.0565    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6850    0.4677    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9694    0.0486    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9750   -0.7742    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1937   -3.4988    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9807   -3.2440    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9805   -2.4161    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1923   -2.1618    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7082   -2.8335    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9350   -1.3780    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6814    1.2927    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3941    1.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1103    1.2989    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3905    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8230    1.7145    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5358    1.3013    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2480    1.7162    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2449    2.5420    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5236    2.9513    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8144    2.5340    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167    3.7792    0.0000 C   0  0  3  0  0  0           0  0  0
   12.9570    2.9586    0.0000 F   0  0  0  0  0  0           0  0  0
   11.5125    4.6042    0.0000 F   0  0  0  0  0  0           0  0  0
   10.6917    3.7736    0.0000 F   0  0  0  0  0  0           0  0  0
   12.3416    3.7876    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 24 28  1  0     0  0
  6  7  1  0     0  0
 27 29  1  0     0  0
 11 12  1  0     0  0
 27 30  1  0     0  0
 13 14  1  0     0  0
 27 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDS00090>
7.55284196865778

$$$$

  CDK    9/16/09,9:47

 33 37  0  0  0  0  0  0  0  0999 V2000
   -5.6921   -0.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9801    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6921    1.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4042    0.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4162    1.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2009    1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6836    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2681    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5546    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8394    1.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8365    2.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548    2.7337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2671    2.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4076    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925    2.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089    1.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0167    1.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297    1.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4458    1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7309    2.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    2.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    2.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4491   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326   -1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2288   -1.8654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4399   -2.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9543   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8891   -2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 13 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  2  0  0  0  0 
 18 20  1  0  0  0  0 
  3  4  2  0  0  0  0 
 20 21  2  0  0  0  0 
  5  6  1  0  0  0  0 
 21 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
 24 25  2  0  0  0  0 
 25 20  1  0  0  0  0 
  6  4  1  0  0  0  0 
 24 26  1  0  0  0  0 
 12 13  2  0  0  0  0 
  4 27  1  0  0  0  0 
 28 29  2  0  0  0  0 
  5  1  1  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 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  2  0  0  0  0 
 32 28  1  0  0  0  0 
  9 28  1  0  0  0  0 
  3 10  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
9.15490195998574

><pIC50 value against TTDS00090>
8.30102999566398

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   -3.4639   -4.3416    0.0000 C   0  0
   -3.4651   -5.1690    0.0000 C   0  0
   -2.7503   -5.5819    0.0000 C   0  0
   -2.0338   -5.1685    0.0000 C   0  0
   -2.0367   -4.3380    0.0000 C   0  0
   -2.7521   -3.9289    0.0000 C   0  0
   -1.3238   -3.9228    0.0000 N   0  0
   -0.6078   -4.3326    0.0000 C   0  0
    0.1052   -3.9174    0.0000 N   0  0
   -0.6046   -5.1576    0.0000 O   0  0
   -4.1785   -3.9293    0.0000 C   0  0
   -4.1787   -3.1043    0.0000 F   0  0
   -4.8929   -4.3420    0.0000 F   0  0
   -4.8958   -3.5167    0.0000 F   0  0
    0.8212   -4.3272    0.0000 C   0  0
    0.8212   -5.1511    0.0000 C   0  0
    1.5363   -5.5608    0.0000 C   0  0
    2.2502   -5.1456    0.0000 C   0  0
    2.2445   -4.3163    0.0000 C   0  0
    1.5287   -3.9103    0.0000 C   0  0
    2.9519   -3.9000    0.0000 C   0  0
    3.6697   -4.3090    0.0000 C   0  0
    3.6526   -2.6590    0.0000 C   0  0
    2.9446   -3.0784    0.0000 N   0  0
    5.1628   -2.8085    0.0000 N   0  0
    4.3750   -3.0661    0.0000 C   0  0
    4.3778   -3.8956    0.0000 N   0  0
    5.1681   -4.1479    0.0000 C   0  0
    5.6512   -3.4736    0.0000 C   0  0
    3.6436   -1.8341    0.0000 N   0  0
    2.9247   -1.4293    0.0000 C   0  0
    2.9158   -0.6044    0.0000 C   0  0
    3.6275   -0.1854    0.0000 C   0  0
    3.6189    0.6388    0.0000 C   0  0
    2.8995    1.0444    0.0000 N   0  0
    2.1872    0.6197    0.0000 C   0  0
    2.1993   -0.2031    0.0000 C   0  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  8 10  2  0
  2  3  1  0
 21 22  2  0
 22 27  1  0
  1 11  1  0
 26 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
 19 21  1  0
 26 27  1  0
 11 12  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 11 14  1  0
 25 26  2  0
 27 28  1  0
 28 29  2  0
 29 25  1  0
  5  7  1  0
 23 30  1  0
  9 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  1  0
 15 16  2  0
 32 33  2  0
  7  8  1  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
 35 36  1  0
 17 18  2  0
 36 37  2  0
 37 32  1  0
M  END

><pIC50 value against TTDS00008>
7.48148606012211

><pIC50 value against TTDS00090>
5.69897000433602

$$$$

  SciTegic01161211253D

 32 36  0  0  0  0            999 V2000
    5.1836  -24.1139    0.0000 N   0  0
    5.8524  -23.6317    0.0000 C   0  0
    5.5958  -22.8440    0.0000 C   0  0
    4.7714  -22.8440    0.0000 C   0  0
    4.5148  -23.6317    0.0000 C   0  0
    1.5808  -25.1242    0.0000 C   0  0
    1.5796  -25.9510    0.0000 C   0  0
    2.2940  -26.3636    0.0000 C   0  0
    2.2921  -24.7118    0.0000 C   0  0
    3.0070  -25.1206    0.0000 C   0  0
    3.0073  -25.9464    0.0000 C   0  0
    3.7929  -26.2014    0.0000 N   0  0
    4.2781  -25.5331    0.0000 C   0  0
    3.7933  -24.8640    0.0000 C   0  0
    5.1026  -25.5328    0.0000 O   0  0
    3.7983  -24.0396    0.0000 C   0  0
    0.8653  -26.3626    0.0000 N   0  0
    0.1517  -25.9499    0.0000 C   0  0
   -0.5626  -26.3615    0.0000 N   0  0
    0.1524  -25.1255    0.0000 O   0  0
   -1.2762  -25.9487    0.0000 C   0  0
   -1.2708  -25.1233    0.0000 C   0  0
   -1.9836  -24.7106    0.0000 C   0  0
   -2.6989  -25.1223    0.0000 C   0  0
   -2.6969  -25.9510    0.0000 C   0  0
   -1.9835  -26.3600    0.0000 C   0  0
   -3.4104  -24.7132    0.0000 C   0  0
   -3.4095  -23.8877    0.0000 C   0  0
   -4.1229  -23.4758    0.0000 C   0  0
   -4.8376  -23.8885    0.0000 C   0  0
   -4.8346  -24.7172    0.0000 C   0  0
   -4.1206  -25.1252    0.0000 C   0  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 12 13  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 14 10  1  0
 29 30  2  0
  2  3  2  0
 30 31  1  0
 13 15  2  0
 31 32  2  0
 32 27  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00008>
7.6903698325741

><pIC50 value against TTDS00090>
9.15490195998574

$$$$

  SciTegic01161211252D

 24 26  0  0  0  0            999 V2000
   -3.8188   -5.5801    0.0000 N   0  0
   -3.1461   -6.0560    0.0000 N   0  0
   -2.4855   -5.5635    0.0000 C   0  0
   -2.7499   -4.7828    0.0000 C   0  0
   -3.5739   -4.7932    0.0000 C   0  0
   -2.3530   -4.0581    0.0000 N   0  0
   -1.5274   -4.0393    0.0000 N   0  0
   -1.1310   -3.3149    0.0000 C   0  0
   -1.6970   -5.8088    0.0000 O   0  0
   -3.9870   -4.0782    0.0000 C   0  0
   -3.5735   -3.3649    0.0000 C   0  0
   -3.9858   -2.6502    0.0000 C   0  0
   -4.8125   -2.6499    0.0000 C   0  0
   -5.2251   -3.3701    0.0000 C   0  0
   -4.8105   -4.0818    0.0000 C   0  0
   -0.3078   -3.2982    0.0000 C   0  0
    0.0887   -2.5747    0.0000 C   0  0
   -0.3405   -1.8682    0.0000 C   0  0
   -1.1702   -1.8898    0.0000 C   0  0
   -1.5630   -2.6138    0.0000 C   0  0
   -5.2264   -1.9353    0.0000 O   0  0
   -6.0593   -1.9365    0.0000 C   0  0
    0.9143   -2.5563    0.0000 O   0  0
    1.3430   -3.2621    0.0000 C   0  0
 11 12  1  0
  4  6  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  2  3  1  0
  8 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  3  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20  8  1  0
  5 10  1  0
 13 21  1  0
  5  1  2  0
 21 22  1  0
 10 11  2  0
 17 23  1  0
  1  2  1  0
 23 24  1  0
M  END

><pIC50 value against TTDS00008>
5.74472749489669

><pIC50 value against TTDS00090>
7.18045606445813

$$$$

          08180812492D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    8.3831  -18.7069    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0995  -18.2935    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0966  -17.4630    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3813  -17.0539    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3759  -16.2317    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0908  -15.8177    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0887  -14.9935    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3725  -14.5823    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6569  -15.0014    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6625  -15.8242    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8812  -18.5488    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6682  -18.2940    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6680  -17.4661    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8798  -17.2118    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3957  -17.8835    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6225  -16.4280    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3689  -13.7573    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0816  -13.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7978  -13.7511    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0780  -12.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5105  -13.3355    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2233  -13.7487    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9355  -13.3338    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9324  -12.5080    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2111  -12.0987    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5019  -12.5160    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3848  -19.5296    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0992  -19.9422    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6516  -13.7436    0.0000 Br  0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  1 27  1  0     0  0
  6  7  1  0     0  0
 23 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00090>
7.79588001734407

$$$$

          08180812492D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    5.9706   -2.5569    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6870   -2.1435    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6841   -1.3130    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9688   -0.9039    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9634   -0.0817    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6783    0.3323    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6762    1.1565    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9600    1.5677    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2444    1.1486    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500    0.3258    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4687   -2.3988    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2557   -2.1440    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2555   -1.3161    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4673   -1.0618    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9832   -1.7335    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2100   -0.2780    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9564    2.3927    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6691    2.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3853    2.3989    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6655    3.6333    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0980    2.8145    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8108    2.4013    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5230    2.8162    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5199    3.6420    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7986    4.0571    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0894    3.6340    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8117    1.5763    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5266    1.1646    0.0000 C   0  0  3  0  0  0           0  0  0
   10.2375    0.7542    0.0000 F   0  0  0  0  0  0           0  0  0
    9.9387    1.8793    0.0000 F   0  0  0  0  0  0           0  0  0
    9.1182    0.4478    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 22 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
  6  7  1  0     0  0
 28 29  1  0     0  0
 11 12  1  0     0  0
 28 30  1  0     0  0
 13 14  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.09366495819491

><pIC50 value against TTDS00090>
7.22184874961636

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    1.1283   -2.3058    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8444   -1.8926    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8416   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1265   -0.6536    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1212    0.1682    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8358    0.5821    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8337    1.4059    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1177    1.8168    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4025    1.3980    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4081    0.5756    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3728   -2.1478    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4139   -1.8931    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4136   -1.0656    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3742   -0.8114    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8581   -1.4828    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6313   -0.0280    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1142    2.6414    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8265    3.0569    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5425    2.6476    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8230    3.8815    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2549    3.0631    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9674    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6791    3.0648    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6761    3.8902    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9552    4.3051    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2462    3.8822    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9682    1.8254    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 22 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.49757288001557

><pIC50 value against TTDS00090>
8.09691001300806

$$$$

  SciTegic01161211222D

 25 28  0  0  0  0            999 V2000
    9.1919    0.5449    0.0000 C   0  0
    9.1907   -0.2818    0.0000 C   0  0
    9.9029   -0.6944    0.0000 C   0  0
   10.6215   -0.2813    0.0000 C   0  0
   10.6183    0.5489    0.0000 C   0  0
    9.9009    0.9572    0.0000 C   0  0
    9.9019   -1.5135    0.0000 C   0  0
    9.8977   -3.1612    0.0000 C   0  0
   10.6145   -2.7460    0.0000 C   0  0
   10.6126   -1.9239    0.0000 C   0  0
    9.8971    1.7813    0.0000 N   0  0
   10.6089    2.1968    0.0000 C   0  0
   10.6050    3.0209    0.0000 O   0  0
    9.1841   -2.7472    0.0000 C   0  0
    9.1896   -1.9208    0.0000 C   0  0
    8.4054   -1.6601    0.0000 C   0  0
    7.9151   -2.3255    0.0000 N   0  0
    8.3965   -2.9973    0.0000 N   0  0
    8.1560   -0.8747    0.0000 N   0  0
   11.3244    1.7880    0.0000 C   0  0
   11.3244    0.9605    0.0000 C   0  0
   12.0359    0.5518    0.0000 C   0  0
   12.7502    0.9638    0.0000 C   0  0
   12.7483    1.7889    0.0000 C   0  0
   12.0322    2.2021    0.0000 C   0  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 14 15  1  0
  1  2  2  0
  7 15  2  0
  3  4  2  0
 14  8  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  1  0
  8  9  1  0
 16 19  1  0
  4  5  1  0
 12 20  1  0
 20 21  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  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 TTDS00008>
7.06550154875643

><pIC50 value against TTDS00090>
7.88605664769316

$$$$

          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 TTDS00008>
8.92081875395237

><pIC50 value against TTDS00090>
9.74472749489669

$$$$

  SciTegic05061116452D

 25 26  0  0  0  0            999 V2000
    4.8444   -1.9333    0.0000 C   0  0
    4.8432   -2.7607    0.0000 C   0  0
    5.5581   -3.1735    0.0000 C   0  0
    5.5563   -1.5205    0.0000 C   0  0
    6.2716   -1.9297    0.0000 C   0  0
    6.2704   -2.7627    0.0000 C   0  0
    6.9873   -3.1780    0.0000 C   0  0
    6.9897   -1.5119    0.0000 C   0  0
    6.9898   -0.6869    0.0000 O   0  0
    6.9861   -4.0030    0.0000 C   0  0
    7.7000   -4.4165    0.0000 C   0  0
    8.4151   -4.0051    0.0000 C   0  0
    9.1290   -4.4186    0.0000 C   0  0
    9.8440   -4.0071    0.0000 C   0  0
    9.8452   -3.1821    0.0000 C   0  0
    9.1313   -2.7686    0.0000 C   0  0  1  0  0  0
    9.1325   -1.9436    0.0000 C   0  0
    8.4186   -1.5301    0.0000 C   0  0  2  0  0  0
    8.4198   -0.7051    0.0000 C   0  0
    7.7036   -1.9415    0.0000 O   0  0
    5.5538   -0.6955    0.0000 O   0  0
    4.1284   -3.1726    0.0000 O   0  0
    3.4143   -2.7595    0.0000 C   0  0
   10.5579   -4.4206    0.0000 O   0  0
    8.4163   -3.1801    0.0000 Br  0  0
 11 12  1  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  1  0
  1  2  2  0
 14 15  1  0
  5  8  1  0
 15 16  1  0
  6  7  1  0
 16 17  1  0
 20  8  1  0
 17 18  1  0
  5  4  2  0
 18 19  1  1
  8  9  2  0
 18 20  1  0
  4  1  1  0
  4 21  1  0
  7 10  1  0
  2 22  1  0
  5  6  1  0
 22 23  1  0
 10 11  1  0
 14 24  2  0
 16 25  1  6
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDS00090>
5.61978875828839

$$$$

  SciTegic01161211222D

 36 40  0  0  0  0            999 V2000
    4.2334    0.1375    0.0000 C   0  0
    4.2321   -0.6900    0.0000 C   0  0
    4.9451   -1.1029    0.0000 C   0  0
    5.6643   -0.6896    0.0000 C   0  0
    5.6612    0.1416    0.0000 C   0  0
    4.9431    0.5503    0.0000 C   0  0
    4.9391    1.3753    0.0000 N   0  0
    5.6517    1.7911    0.0000 C   0  0
    5.6478    2.6161    0.0000 O   0  0
    6.3681    1.3820    0.0000 N   0  0
    7.0806    1.7978    0.0000 C   0  0
    7.7941    1.3876    0.0000 C   0  0
    8.5061    1.8028    0.0000 C   0  0
    8.5027    2.6286    0.0000 C   0  0
    7.7813    3.0376    0.0000 C   0  0
    7.0722    2.6202    0.0000 C   0  0
    9.2223    1.3932    0.0000 C   0  0
    4.9436   -1.9279    0.0000 C   0  0
    4.9398   -3.5724    0.0000 C   0  0
    5.6573   -3.1567    0.0000 C   0  0
    5.6555   -2.3338    0.0000 C   0  0
    4.2255   -3.1579    0.0000 C   0  0
    4.2263   -2.3306    0.0000 C   0  0
    3.4399   -2.0741    0.0000 C   0  0
    2.9528   -2.7429    0.0000 N   0  0
    3.4384   -3.4127    0.0000 N   0  0
    3.1858   -1.2892    0.0000 N   0  0
    4.9396   -4.3974    0.0000 O   0  0
    4.2249   -4.8097    0.0000 C   0  0
    4.2247   -5.6346    0.0000 C   0  0
    3.5101   -6.0469    0.0000 N   0  0
    2.7993   -5.6295    0.0000 C   0  0
    2.0869   -6.0382    0.0000 C   0  0
    2.0824   -6.8635    0.0000 O   0  0
    2.7965   -7.2785    0.0000 C   0  0
    3.5152   -6.8681    0.0000 C   0  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 19 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDS00090>
7.61978875828839

$$$$

  SciTegic12011113442D

 37 41  0  0  0  0            999 V2000
    1.4982    0.4104    0.0000 C   0  0
    1.4972   -0.4189    0.0000 C   0  0
    2.2140   -0.8362    0.0000 C   0  0
    2.9320   -0.4185    0.0000 C   0  0
    2.9297    0.4133    0.0000 C   0  0
    2.2125    0.8210    0.0000 C   0  0
    3.6453    0.8280    0.0000 C   0  0
    4.4026    0.4998    0.0000 C   0  0
    4.9517    1.1175    0.0000 C   0  0
    4.5370    1.8331    0.0000 N   0  0
    3.7283    1.6553    0.0000 N   0  0
    5.7750    1.0345    0.0000 N   0  0
    6.1163    0.2795    0.0000 C   0  0
    5.6310   -0.3923    0.0000 O   0  0
    6.9405    0.2814    0.0000 C   0  0
    7.3507   -0.4343    0.0000 C   0  0
    8.1741   -0.4328    0.0000 C   0  0
    8.5871    0.2829    0.0000 C   0  0
    8.1673    0.9985    0.0000 C   0  0
    7.3453    0.9936    0.0000 C   0  0
    0.7851    0.8236    0.0000 N   0  0
    0.0708    0.4126    0.0000 S   0  0
   -0.6423    0.8257    0.0000 C   0  0
   -0.6386    1.6488    0.0000 C   0  0
   -1.3508    2.0618    0.0000 C   0  0
   -2.0662    1.6509    0.0000 C   0  0
   -2.0648    0.8225    0.0000 C   0  0
   -1.3520    0.4131    0.0000 C   0  0
    0.4799   -0.2979    0.0000 O   0  0
   -0.3442   -0.2979    0.0000 O   0  0
    9.4113    0.2857    0.0000 N   0  0
    9.8233   -0.4308    0.0000 C   0  0
   10.6438   -0.4299    0.0000 C   0  0
   11.0573    0.2834    0.0000 N   0  0
   10.6439    0.9975    0.0000 C   0  0
    9.8172    0.9982    0.0000 C   0  0
   11.8814    0.2832    0.0000 C   0  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  9 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 22 29  2  0
 13 14  2  0
 22 30  2  0
  5  7  1  0
 18 31  1  0
 31 32  1  0
 13 15  1  0
  7  8  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00090>
7.88605664769316

$$$$

          08180812472D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   13.0433   -2.4998    0.0000 N   0  0  0  0  0  0           0  0  0
   13.0421   -3.3270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7570   -3.7399    0.0000 N   0  0  0  0  0  0           0  0  0
   13.7552   -2.0870    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4715   -3.3224    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4704   -2.4961    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1186   -1.9743    0.0000 N   0  0  0  0  0  0           0  0  0
   15.1239   -3.8388    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9281   -2.1519    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9337   -3.6498    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2887   -2.8984    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4388   -1.5049    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2560   -1.6254    0.0000 C   0  0  0  0  0  0           0  0  0
   17.7670   -0.9787    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4620   -0.2113    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6410   -0.0943    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1337   -0.7420    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7527   -1.2621    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9723    0.4368    0.0000 N   0  0  0  0  0  0           0  0  0
   18.7888    0.3189    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2991    0.9669    0.0000 N   0  0  0  0  0  0           0  0  0
   19.0949   -0.4472    0.0000 O   0  0  0  0  0  0           0  0  0
   20.1157    0.8490    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4186    0.0816    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2343   -0.0366    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7455    0.6120    0.0000 C   0  0  0  0  0  0           0  0  0
   21.4355    1.3810    0.0000 C   0  0  0  0  0  0           0  0  0
   20.6206    1.4955    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3115    2.2603    0.0000 F   0  0  0  0  0  0           0  0  0
   21.5400   -0.8028    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  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  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 25 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.18708664335714

><pIC50 value against TTDS00090>
7.88605664769316

$$$$

  SciTegic01161211222D

 22 24  0  0  0  0            999 V2000
   11.4778   -5.8006    0.0000 N   0  0
   12.1511   -6.2769    0.0000 N   0  0
   12.8120   -5.7839    0.0000 C   0  0
   12.5474   -5.0029    0.0000 C   0  0
   11.7229   -5.0133    0.0000 C   0  0
   12.9445   -4.2777    0.0000 N   0  0
   13.7707   -4.2589    0.0000 N   0  0
   14.1674   -3.5341    0.0000 C   0  0
   13.6010   -6.0295    0.0000 O   0  0
   11.3096   -4.2977    0.0000 C   0  0
   11.7233   -3.5840    0.0000 C   0  0
   11.3108   -2.8689    0.0000 C   0  0
   10.4836   -2.8686    0.0000 C   0  0
   10.0707   -3.5893    0.0000 C   0  0
   10.4856   -4.3013    0.0000 C   0  0
   14.9911   -3.5174    0.0000 C   0  0
   15.3878   -2.7934    0.0000 N   0  0
   14.9583   -2.0864    0.0000 C   0  0
   14.1281   -2.1079    0.0000 C   0  0
   13.7351   -2.8324    0.0000 C   0  0
   10.0694   -2.1536    0.0000 O   0  0
    9.2431   -2.1548    0.0000 C   0  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  4  6  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  2  3  1  0
  8 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  3  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20  8  1  0
  5 10  1  0
 13 21  1  0
  5  1  2  0
 21 22  1  0
M  END

><pIC50 value against TTDS00008>
5.46852108295775

><pIC50 value against TTDS00090>
6.88605664769316

$$$$

          11290714372D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   10.2997  -20.8485    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0162  -20.4352    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0133  -19.6047    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2979  -19.1955    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7979  -20.6905    0.0000 N   0  0  3  0  0  0           0  0  0
    9.5849  -20.4357    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5846  -19.6077    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7965  -19.3535    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3124  -20.0252    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2935  -18.3739    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0087  -17.9604    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0072  -17.1362    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2912  -16.7245    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5753  -17.1430    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5804  -17.9659    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5392  -18.5697    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2883  -15.8995    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0013  -15.4844    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9983  -14.6594    0.0000 O   0  0  0  0  0  0           0  0  0
   11.7172  -15.8943    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4302  -15.4793    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1451  -15.8930    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8576  -15.4786    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8551  -14.6527    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1341  -14.2430    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4246  -14.6597    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5434  -21.4753    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7365  -21.6472    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1841  -21.0344    0.0000 O   0  0  0  0  0  0           0  0  0
   14.5733  -15.8889    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  4 10  1  0     0  0
  3  4  2  0     0  0
  8 16  1  0     0  0
  5  6  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  6  7  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  2  0     0  0
  5 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
 23 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.22184874961636

><pIC50 value against TTDS00090>
6.56863623584101

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.3828  -24.7919    0.0000 C   0  0
   -3.3840  -25.6203    0.0000 C   0  0
   -2.6704  -26.0337    0.0000 C   0  0
   -1.9503  -25.6198    0.0000 C   0  0
   -1.9535  -24.7879    0.0000 C   0  0
   -2.6724  -24.3788    0.0000 C   0  0
   -2.6762  -23.5530    0.0000 N   0  0
   -1.9630  -23.1367    0.0000 C   0  0
   -1.9668  -22.3109    0.0000 O   0  0
   -1.2459  -23.5463    0.0000 N   0  0
   -0.5327  -23.1301    0.0000 C   0  0
    0.1815  -23.5406    0.0000 C   0  0
    0.8942  -23.1250    0.0000 C   0  0
    0.8907  -22.2985    0.0000 C   0  0
    0.1687  -21.8891    0.0000 C   0  0
   -0.5411  -22.3069    0.0000 C   0  0
   -2.6717  -26.8559    0.0000 C   0  0
   -2.0050  -28.0139    0.0000 S   0  0
   -1.9178  -27.1928    0.0000 C   0  0
   -2.8131  -28.1846    0.0000 C   0  0
   -3.2202  -27.4709    0.0000 C   0  0
   -4.0401  -27.4676    0.0000 C   0  0
   -4.4537  -28.1773    0.0000 N   0  0
   -4.0416  -28.8918    0.0000 C   0  0
   -3.2231  -28.8915    0.0000 N   0  0
   -4.4500  -26.7507    0.0000 N   0  0
    1.6111  -23.5349    0.0000 C   0  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

  SciTegic02101214292D

 28 32  0  0  0  0            999 V2000
   -2.3472   -1.3457    0.0000 C   0  0
   -2.3483   -2.1731    0.0000 C   0  0
   -1.6335   -2.5858    0.0000 N   0  0
   -1.6353   -0.9329    0.0000 C   0  0
   -0.9199   -1.3421    0.0000 C   0  0
   -0.9197   -2.1731    0.0000 C   0  0
   -0.1293   -2.4296    0.0000 N   0  0
    0.3590   -1.7572    0.0000 N   0  0
   -0.1297   -1.0851    0.0000 C   0  0
   -3.0611   -2.5852    0.0000 C   0  0
   -3.7755   -2.1705    0.0000 C   0  0
   -4.4897   -2.5816    0.0000 C   0  0
   -4.4908   -3.4075    0.0000 C   0  0
   -3.7718   -3.8204    0.0000 C   0  0
   -3.0604   -3.4068    0.0000 C   0  0
   -5.2051   -3.8204    0.0000 O   0  0
    0.1247   -0.3019    0.0000 C   0  0
    0.9329   -0.1312    0.0000 C   0  0
    1.1877    0.6526    0.0000 C   0  0
    0.6353    1.2664    0.0000 C   0  0
   -0.1752    1.0911    0.0000 C   0  0
   -0.4262    0.3076    0.0000 C   0  0
    0.8889    2.0514    0.0000 N   0  0
    1.6989    2.2213    0.0000 C   0  0
    1.9533    3.0022    0.0000 C   0  0
    1.4032    3.6175    0.0000 N   0  0
    0.5952    3.4464    0.0000 C   0  0
    0.3373    2.6600    0.0000 C   0  0
 13 14  1  0
  1  2  2  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  5  4  2  0
 13 16  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
  5  6  1  0
 21 22  2  0
 22 17  1  0
  9 17  1  0
 10 11  2  0
 20 23  1  0
 23 24  1  0
 11 12  1  0
  2  3  1  0
 12 13  2  0
  3  6  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDS00090>
8.39794000867204

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
   15.3713   -0.9119    0.0000 C   0  0
   15.3701   -1.7386    0.0000 C   0  0
   16.0845   -2.1512    0.0000 C   0  0
   16.0827   -0.4994    0.0000 C   0  0
   16.8024   -1.7357    0.0000 C   0  0
   16.7975   -0.9082    0.0000 C   0  0
   17.4581   -2.2498    0.0000 N   0  0
   18.2682   -2.0570    0.0000 C   0  0
   18.6203   -1.3027    0.0000 C   0  0
   17.4397   -0.3853    0.0000 C   0  0
   18.2558   -0.5568    0.0000 C   0  0
   18.8103    0.0635    0.0000 C   0  0
   18.5499    0.8554    0.0000 N   0  0
   17.7299    1.0236    0.0000 C   0  0
   17.1790    0.4019    0.0000 N   0  0
   17.4693    1.8057    0.0000 N   0  0
   16.6617    1.9710    0.0000 C   0  0
   16.4063    2.7534    0.0000 C   0  0
   15.5995    2.9190    0.0000 C   0  0
   15.0516    2.3018    0.0000 C   0  0
   15.3160    1.5164    0.0000 C   0  0
   16.1222    1.3547    0.0000 C   0  0
   18.7891   -2.6959    0.0000 S   0  0
   14.7712    0.8978    0.0000 C   0  0
   13.9629    1.0603    0.0000 C   0  0
   13.4180    0.4416    0.0000 C   0  0
   12.6098    0.6041    0.0000 N   0  0
   12.0649   -0.0147    0.0000 C   0  0
   12.3463    1.3852    0.0000 C   0  0
   16.9555    3.3684    0.0000 Cl  0  0
   14.6557   -2.1503    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00008>
7.2518119729938

><pIC50 value against TTDS00090>
6.01322826573375

$$$$

  SciTegic12011113442D

 38 42  0  0  0  0            999 V2000
    0.3003   -5.8312    0.0000 C   0  0
    0.2995   -6.6614    0.0000 C   0  0
    1.0169   -7.0791    0.0000 C   0  0
    1.7357   -6.6610    0.0000 C   0  0
    1.7335   -5.8283    0.0000 C   0  0
    1.0155   -5.4202    0.0000 C   0  0
    2.4497   -5.4132    0.0000 C   0  0
    3.2078   -5.7417    0.0000 C   0  0
    3.7576   -5.1233    0.0000 C   0  0
    3.3424   -4.4071    0.0000 N   0  0
    2.5328   -4.5850    0.0000 N   0  0
   -0.4135   -5.4176    0.0000 N   0  0
   -1.1286   -5.8291    0.0000 S   0  0
   -1.8424   -5.4155    0.0000 C   0  0
   -0.7190   -6.5402    0.0000 O   0  0
   -1.5440   -6.5402    0.0000 O   0  0
   -1.8387   -4.5915    0.0000 C   0  0
   -2.5517   -4.1780    0.0000 C   0  0
   -3.2677   -4.5895    0.0000 C   0  0
   -3.2663   -5.4187    0.0000 C   0  0
   -2.5527   -5.8285    0.0000 C   0  0
    4.5822   -5.1222    0.0000 N   0  0
    4.9956   -5.8361    0.0000 C   0  0
    4.5829   -6.5494    0.0000 N   0  0
    4.9956   -7.2628    0.0000 C   0  0
    5.8215   -7.2621    0.0000 N   0  0
    6.2328   -6.5421    0.0000 C   0  0
    5.8177   -5.8316    0.0000 C   0  0
    4.5838   -7.9776    0.0000 C   0  0
    7.0578   -6.5380    0.0000 N   0  0
    7.4710   -7.2515    0.0000 C   0  0
    8.2924   -7.2495    0.0000 C   0  0
    8.7053   -6.5348    0.0000 N   0  0
    8.2905   -5.8205    0.0000 C   0  0
    7.4628   -5.8209    0.0000 C   0  0
    9.5302   -6.5339    0.0000 C   0  0
    9.9435   -7.2479    0.0000 C   0  0
   10.7685   -7.2469    0.0000 O   0  0
  4  5  1  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 14  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  1 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 25 29  1  0
 13 14  1  0
 27 30  1  0
 30 31  1  0
  5  7  1  0
 13 15  2  0
  7  8  1  0
 13 16  2  0
  3  4  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 14 17  2  0
 33 36  1  0
 36 37  1  0
 17 18  1  0
 37 38  1  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00090>
7.30102999566398

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
   15.3521  -15.5824    0.0000 C   0  0
   15.3509  -16.4094    0.0000 C   0  0
   16.0653  -16.8220    0.0000 C   0  0
   16.0635  -15.1700    0.0000 C   0  0
   16.7832  -16.4065    0.0000 C   0  0
   16.7784  -15.5788    0.0000 C   0  0
   17.4391  -16.9207    0.0000 N   0  0
   18.2493  -16.7277    0.0000 C   0  0
   18.6015  -15.9734    0.0000 C   0  0
   17.4207  -15.0559    0.0000 C   0  0
   18.2369  -15.2274    0.0000 C   0  0
   18.7915  -14.6071    0.0000 C   0  0
   18.5311  -13.8151    0.0000 N   0  0
   17.7110  -13.6469    0.0000 C   0  0
   17.1600  -14.2685    0.0000 N   0  0
   17.4503  -12.8646    0.0000 N   0  0
   16.6425  -12.6992    0.0000 C   0  0
   16.3873  -11.9168    0.0000 C   0  0
   15.5803  -11.7513    0.0000 N   0  0
   15.0323  -12.3685    0.0000 C   0  0
   15.2968  -13.1540    0.0000 C   0  0
   16.1031  -13.3158    0.0000 C   0  0
   18.7703  -17.3668    0.0000 S   0  0
   14.7519  -13.7727    0.0000 C   0  0
   13.9435  -13.6102    0.0000 C   0  0
   13.3986  -14.2289    0.0000 C   0  0
   12.5903  -14.0664    0.0000 N   0  0
   12.0453  -14.6852    0.0000 C   0  0
   12.3269  -13.2851    0.0000 C   0  0
   14.6365  -16.8210    0.0000 Cl  0  0
  3  5  2  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
  2 30  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00090>
7.02227639471115

$$$$

  SciTegic01161211253D

 33 36  0  0  0  0            999 V2000
   15.8289    0.1861    0.0000 N   0  0
   16.4982    0.6685    0.0000 C   0  0
   16.2404    1.4554    0.0000 C   0  0
   15.4164    1.4568    0.0000 C   0  0
   15.1596    0.6685    0.0000 C   0  0
   12.2236   -0.8250    0.0000 C   0  0
   12.2224   -1.6523    0.0000 C   0  0
   12.9372   -2.0652    0.0000 C   0  0
   12.9354   -0.4122    0.0000 C   0  0
   13.6508   -0.8213    0.0000 C   0  0
   13.6511   -1.6478    0.0000 C   0  0
   14.4372   -1.9029    0.0000 N   0  0
   14.9228   -1.2341    0.0000 C   0  0
   14.4376   -0.5646    0.0000 C   0  0
   15.7478   -1.2338    0.0000 O   0  0
   14.4426    0.2604    0.0000 C   0  0
   11.5076   -2.0643    0.0000 N   0  0
   10.7935   -1.6512    0.0000 C   0  0
   10.0787   -2.0631    0.0000 N   0  0
   10.7941   -0.8262    0.0000 O   0  0
    9.3645   -1.6501    0.0000 C   0  0
    9.3700   -0.8241    0.0000 C   0  0
    8.6567   -0.4111    0.0000 C   0  0
    7.9409   -0.8231    0.0000 C   0  0
    7.9429   -1.6523    0.0000 C   0  0
    8.6568   -2.0616    0.0000 C   0  0
   14.9317    2.1245    0.0000 C   0  0
   16.9608    1.8574    0.0000 C   0  0
   17.6692    1.4345    0.0000 O   0  0
   16.9728    2.6823    0.0000 O   0  0
   17.2824    0.4124    0.0000 C   0  0
    7.2262   -0.4110    0.0000 O   0  0
    7.2258    0.4140    0.0000 C   0  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
  3 28  1  0
 13 14  1  0
 28 29  1  0
 14 10  1  0
 28 30  2  0
  2  3  2  0
  2 31  1  0
 13 15  2  0
 24 32  1  0
  7  8  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00008>
8.46852108295774

><pIC50 value against TTDS00090>
7.82681373158773

$$$$

          05080814032D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
   -2.6056    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6068    0.8227    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8919    0.4098    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8937    2.0628    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1784    1.6537    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1781    0.8226    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3876    0.5660    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3881    1.9107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1020    1.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8963    1.4919    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8971    2.3268    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1034    2.5855    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5654    1.0070    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5646    0.1820    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3490   -0.0737    0.0000 S   0  0  0  0  0  0           0  0  0
    2.8346    0.5932    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3503    1.2611    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8917   -0.4152    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6061   -0.8279    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6059   -1.6529    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6596    0.5924    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4833    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3083    0.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7208   -0.1186    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5458   -0.1186    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9555   -0.8337    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7797   -0.8341    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1930   -0.1191    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7761    0.5978    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9532    0.5946    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3207   -0.4156    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3209    0.4094    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.0350   -0.8283    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.7496   -0.4160    0.0000 C   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  2  0     0  0
  8  5  1  0     0  0
 31 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.44369749923271

><pIC50 value against TTDS00090>
7.18708664335714

$$$$

  SciTegic12011113442D

 36 40  0  0  0  0            999 V2000
    1.4324   -5.6119    0.0000 C   0  0
    1.4316   -6.4415    0.0000 C   0  0
    2.1485   -6.8590    0.0000 C   0  0
    2.8668   -6.4411    0.0000 C   0  0
    2.8646   -5.6090    0.0000 C   0  0
    2.1471   -5.2011    0.0000 C   0  0
    3.5803   -5.1942    0.0000 C   0  0
    4.3378   -5.5225    0.0000 C   0  0
    4.8872   -4.9046    0.0000 C   0  0
    4.4724   -4.1888    0.0000 N   0  0
    3.6634   -4.3665    0.0000 N   0  0
    0.7191   -5.1986    0.0000 N   0  0
    0.0045   -5.6097    0.0000 S   0  0
   -0.7088   -5.1964    0.0000 C   0  0
    0.4138   -6.3205    0.0000 O   0  0
   -0.4106   -6.3205    0.0000 O   0  0
   -0.7051   -4.3731    0.0000 C   0  0
   -1.4176   -3.9598    0.0000 C   0  0
   -2.1331   -4.3711    0.0000 C   0  0
   -2.1317   -5.1998    0.0000 C   0  0
   -1.4186   -5.6092    0.0000 C   0  0
    5.7112   -4.9034    0.0000 N   0  0
    6.1244   -5.6168    0.0000 C   0  0
    5.7120   -6.3296    0.0000 N   0  0
    6.1244   -7.0424    0.0000 C   0  0
    6.9497   -7.0418    0.0000 N   0  0
    7.3608   -6.3222    0.0000 C   0  0
    6.9459   -5.6123    0.0000 C   0  0
    5.7129   -7.7568    0.0000 C   0  0
    8.1852   -6.3182    0.0000 N   0  0
    8.5980   -7.0312    0.0000 C   0  0
    9.4189   -7.0291    0.0000 C   0  0
    9.8314   -6.3150    0.0000 N   0  0
    9.4170   -5.6012    0.0000 C   0  0
    8.5899   -5.6017    0.0000 C   0  0
   10.6558   -6.3140    0.0000 C   0  0
 17 18  1  0
  4  5  1  0
 18 19  2  0
  2  3  1  0
 19 20  1  0
  8  9  2  0
 20 21  2  0
 21 14  1  0
  9 10  1  0
  9 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  1 12  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
 28 23  1  0
  1  2  2  0
 25 29  1  0
 13 14  1  0
 27 30  1  0
 30 31  1  0
  5  7  1  0
 13 15  2  0
  7  8  1  0
 13 16  2  0
  3  4  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 14 17  2  0
 33 36  1  0
M  END

><pIC50 value against TTDS00008>
6.53760200210104

><pIC50 value against TTDS00090>
8.22184874961636

$$$$

  SciTegic01161211222D

 41 45  0  0  0  0            999 V2000
    4.8944   -5.2208    0.0000 C   0  0
    4.8932   -6.0482    0.0000 C   0  0
    5.6081   -6.4610    0.0000 C   0  0
    5.6063   -4.8080    0.0000 C   0  0
    6.3216   -5.2172    0.0000 C   0  0
    6.3224   -6.0440    0.0000 C   0  0
    7.0377   -6.4550    0.0000 N   0  0
    7.7527   -6.0402    0.0000 C   0  0
    7.7480   -5.2102    0.0000 N   0  0
    7.0321   -4.8030    0.0000 C   0  0
    7.0277   -3.9780    0.0000 N   0  0
    7.7404   -3.5672    0.0000 C   0  0
    7.7381   -2.7458    0.0000 C   0  0
    7.0232   -2.3332    0.0000 N   0  0
    6.3091   -2.7483    0.0000 C   0  0
    6.3099   -3.5759    0.0000 C   0  0
    7.0220   -1.5082    0.0000 C   0  0
    7.7358   -1.0946    0.0000 N   0  0
    6.3069   -1.0968    0.0000 O   0  0
    8.4509   -1.5060    0.0000 C   0  0
    8.4485   -2.3303    0.0000 C   0  0
    9.1627   -2.7416    0.0000 C   0  0
    9.8776   -2.3279    0.0000 C   0  0
    9.8736   -1.4987    0.0000 C   0  0
    9.1588   -1.0911    0.0000 C   0  0
   10.5932   -2.7384    0.0000 O   0  0
   11.3065   -2.3239    0.0000 C   0  0
   12.0221   -2.7343    0.0000 C   0  0
   11.3041   -1.4989    0.0000 C   0  0
    4.1798   -4.8085    0.0000 O   0  0
    3.4655   -5.2211    0.0000 C   0  0
    4.1792   -6.4583    0.0000 O   0  0
    3.4667   -6.0458    0.0000 C   0  0
    2.7542   -6.4583    0.0000 C   0  0
    2.0417   -6.0458    0.0000 C   0  0
    1.3292   -6.4583    0.0000 N   0  0
    0.6158   -6.0453    0.0000 C   0  0
   -0.0945   -6.4543    0.0000 C   0  0
   -0.0978   -7.2780    0.0000 C   0  0
    0.6155   -7.6910    0.0000 C   0  0
    1.3321   -7.2803    0.0000 C   0  0
  4  1  1  0
 18 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 10 11  1  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 25 20  1  0
  2  3  1  0
 23 26  1  0
  5  6  1  0
 26 27  1  0
  3  6  2  0
 27 28  1  0
  6  7  1  0
 27 29  1  0
  1  2  2  0
  1 30  1  0
 11 16  1  0
 30 31  1  0
 12 13  1  0
  2 32  1  0
 13 14  1  0
 32 33  1  0
 14 15  1  0
 33 34  1  0
 15 16  1  0
 34 35  1  0
  7  8  2  0
 35 36  1  0
 36 37  1  0
 14 17  1  0
  5  4  2  0
 17 18  1  0
  8  9  1  0
 17 19  2  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
M  END

><pIC50 value against TTDS00008>
5.68402965454308

><pIC50 value against TTDS00090>
7.06298389253519

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
    4.2879  -26.9909    0.0000 N   0  0
    4.9610  -27.4673    0.0000 N   0  0
    5.6222  -26.9743    0.0000 C   0  0
    5.3576  -26.1931    0.0000 C   0  0
    4.5329  -26.2035    0.0000 C   0  0
    5.7547  -25.4679    0.0000 N   0  0
    6.5808  -25.4490    0.0000 N   0  0
    6.9777  -24.7242    0.0000 C   0  0
    6.4112  -27.2198    0.0000 O   0  0
    4.1195  -25.4879    0.0000 C   0  0
    4.5333  -24.7741    0.0000 C   0  0
    4.1207  -24.0590    0.0000 N   0  0
    3.2936  -24.0586    0.0000 C   0  0
    2.8805  -24.7794    0.0000 C   0  0
    3.2956  -25.4917    0.0000 C   0  0
    7.8015  -24.7075    0.0000 C   0  0
    8.1982  -23.9833    0.0000 C   0  0
    7.7687  -23.2764    0.0000 C   0  0
    6.9384  -23.2979    0.0000 C   0  0
    6.5454  -24.0224    0.0000 C   0  0
    2.8853  -26.2090    0.0000 O   0  0
    2.0590  -26.2124    0.0000 C   0  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  4  6  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  2  3  1  0
  8 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  3  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20  8  1  0
  5 10  1  0
 15 21  1  0
  5  1  2  0
 21 22  1  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00090>
6.53760200210104

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
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   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
   -2.7705   -2.0495    0.0000 C   0  0
   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
   -1.1214   -4.9130    0.0000 N   0  0
   -1.1188   -3.4844    0.0000 O   0  0
   -0.2964   -4.9142    0.0000 C   0  0
    0.1128   -5.6299    0.0000 C   0  0
    0.9370   -5.6315    0.0000 C   0  0
    1.3514   -4.9171    0.0000 C   0  0
    0.9356   -4.1996    0.0000 C   0  0
    0.1127   -4.2015    0.0000 C   0  0
    2.1764   -4.9172    0.0000 Cl  0  0
    1.3466   -3.4843    0.0000 C   0  0
    2.1716   -3.4827    0.0000 F   0  0
    0.9327   -2.7707    0.0000 F   0  0
    1.7542   -2.7667    0.0000 F   0  0
  5  6  2  0
 18 20  2  0
  6  1  1  0
 20 21  1  0
  2  7  1  0
 21 22  2  0
  7  8  1  0
 22 23  1  0
  5  9  1  0
 23 24  2  0
 24 18  1  0
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 24 25  1  0
 13 14  2  0
 21 26  1  0
 11 12  2  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
 12 13  1  0
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 28 30  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
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 33 34  1  0
  2  3  1  0
 34 35  2  0
 35 30  1  0
 16 17  1  0
 33 36  1  0
  3  4  2  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDS00008>
8.02594909720712

><pIC50 value against TTDS00090>
9

$$$$

  SciTegic06011109532D

 25 26  0  0  0  0            999 V2000
    9.8522    1.9847    0.0000 C   0  0
    9.8511    1.1575    0.0000 C   0  0
   10.5654    0.7447    0.0000 C   0  0
   11.2813    1.1580    0.0000 C   0  0
   11.2786    1.9882    0.0000 C   0  0
   10.5637    2.3975    0.0000 C   0  0
   11.9917    2.4030    0.0000 N   0  0
   12.7076    1.9929    0.0000 C   0  0
   13.4207    2.4079    0.0000 N   0  0
   12.7104    1.1679    0.0000 O   0  0
   10.5615    3.2225    0.0000 Cl  0  0
    9.1362    0.7456    0.0000 O   0  0
    9.1356   -0.0794    0.0000 C   0  0
    8.4187   -0.4868    0.0000 C   0  0
    8.4176   -1.3110    0.0000 C   0  0
    9.1323   -1.7250    0.0000 N   0  0
    9.8495   -1.3087    0.0000 C   0  0
    9.8471   -0.4858    0.0000 N   0  0
    7.7026   -1.7225    0.0000 N   0  0
    7.7059   -0.0714    0.0000 C   0  0
    6.9897   -0.4810    0.0000 N   0  0
    6.2769   -0.0656    0.0000 O   0  0
    5.5608   -0.4752    0.0000 C   0  0
   14.1365    1.9978    0.0000 C   0  0
   14.8496    2.4127    0.0000 C   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
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  8  9  1  0
 15 19  1  0
  4  5  1  0
 14 20  1  0
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 20 21  2  0
  2  3  1  0
 21 22  1  0
  6 11  1  0
 22 23  1  0
  5  6  2  0
  9 24  1  0
  2 12  1  0
 24 25  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00090>
5.31875876262441

$$$$

  SciTegic01161211222D

 35 38  0  0  0  0            999 V2000
    3.4130   -8.7312    0.0000 C   0  0
    3.4118   -9.5588    0.0000 C   0  0
    4.1247   -9.9717    0.0000 C   0  0
    4.8441   -9.5583    0.0000 C   0  0
    4.8409   -8.7272    0.0000 C   0  0
    4.1227   -8.3184    0.0000 C   0  0
    4.1237  -10.7919    0.0000 C   0  0
    4.1195  -12.4412    0.0000 C   0  0
    4.8370  -12.0255    0.0000 C   0  0
    4.8352  -11.2026    0.0000 C   0  0
    4.1188   -7.4934    0.0000 N   0  0
    4.8314   -7.0776    0.0000 C   0  0
    4.8276   -6.2526    0.0000 O   0  0
    5.5477   -7.4867    0.0000 N   0  0
    6.2603   -7.0709    0.0000 C   0  0
    6.9774   -7.4832    0.0000 C   0  0
    7.6894   -7.0680    0.0000 C   0  0
    7.6860   -6.2422    0.0000 C   0  0
    6.9646   -5.8332    0.0000 C   0  0
    6.2556   -6.2506    0.0000 C   0  0
    3.4052  -12.0267    0.0000 C   0  0
    3.4107  -11.1994    0.0000 C   0  0
    2.6256  -10.9385    0.0000 C   0  0
    2.1348  -11.6047    0.0000 N   0  0
    2.6167  -12.2771    0.0000 N   0  0
    2.3759  -10.1522    0.0000 N   0  0
    8.4056   -7.4775    0.0000 C   0  0
    4.1193  -13.2662    0.0000 O   0  0
    3.4046  -13.6785    0.0000 C   0  0
    3.4044  -14.5035    0.0000 C   0  0
    2.6897  -14.9158    0.0000 N   0  0
    2.6895  -15.7408    0.0000 C   0  0
    1.9754  -14.5031    0.0000 C   0  0
    1.9757  -13.6781    0.0000 C   0  0
    3.4038  -16.1535    0.0000 C   0  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
  8 28  1  0
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 28 29  1  0
  1  2  2  0
 29 30  1  0
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 30 31  1  0
  7 22  2  0
 31 32  1  0
 14 15  1  0
 31 33  1  0
  3  4  2  0
 33 34  1  0
 15 16  2  0
 32 35  1  0
M  END

><pIC50 value against TTDS00008>
7.45593195564972

><pIC50 value against TTDS00090>
7.22184874961636

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
    2.9389  -16.8081    0.0000 C   0  0
    2.9376  -17.6364    0.0000 C   0  0
    3.6512  -18.0497    0.0000 C   0  0
    4.3712  -17.6359    0.0000 C   0  0
    4.3681  -16.8041    0.0000 C   0  0
    3.6492  -16.3950    0.0000 C   0  0
    3.6454  -15.5693    0.0000 N   0  0
    4.3585  -15.1530    0.0000 C   0  0
    4.3547  -14.3273    0.0000 O   0  0
    5.0755  -15.5626    0.0000 N   0  0
    5.7888  -15.1464    0.0000 C   0  0
    6.5028  -15.5568    0.0000 C   0  0
    7.2156  -15.1413    0.0000 C   0  0
    7.2121  -14.3148    0.0000 C   0  0
    6.4901  -13.9055    0.0000 C   0  0
    5.7803  -14.3233    0.0000 C   0  0
    3.6499  -18.8719    0.0000 C   0  0
    4.3165  -20.0298    0.0000 S   0  0
    4.4038  -19.2088    0.0000 C   0  0
    3.5085  -20.2004    0.0000 C   0  0
    3.1015  -19.4868    0.0000 C   0  0
    2.2816  -19.4835    0.0000 C   0  0
    1.8681  -20.1932    0.0000 N   0  0
    2.2801  -20.9077    0.0000 C   0  0
    3.0986  -20.9074    0.0000 N   0  0
    1.8717  -18.7667    0.0000 N   0  0
    7.9324  -15.5512    0.0000 C   0  0
    2.2235  -16.3959    0.0000 O   0  0
    2.2227  -15.5702    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 13 27  1  0
  1  2  2  0
  1 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
7.89

><pIC50 value against TTDS00090>
6.88605664769316

$$$$

          08180812492D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
    2.1706  -27.1694    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8870  -26.7560    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8841  -25.9255    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1688  -25.5164    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1634  -24.6942    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8783  -24.2802    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8762  -23.4560    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1600  -23.0448    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4444  -23.4639    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4500  -24.2867    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6687  -27.0113    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4557  -26.7565    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4555  -25.9286    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6673  -25.6743    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1832  -26.3460    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4100  -24.8905    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1564  -22.2198    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8691  -21.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5853  -22.2136    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8655  -20.9792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2980  -21.7980    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0108  -22.2112    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7230  -21.7963    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7199  -20.9705    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9986  -20.5612    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2894  -20.9785    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5711  -20.5727    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4391  -22.2061    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1704  -27.9944    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8847  -28.4070    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5958  -28.8167    0.0000 F   0  0  0  0  0  0           0  0  0
    2.4725  -29.1217    0.0000 F   0  0  0  0  0  0           0  0  0
    3.3007  -27.6946    0.0000 F   0  0  0  0  0  0           0  0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
 14 15  2  0     0  0
 30 32  1  0     0  0
 15 11  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.80134291304558

><pIC50 value against TTDS00090>
7.23657200643706

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   -4.0898    0.7242    0.0000 C   0  0
   -4.0911   -0.1034    0.0000 C   0  0
   -3.3781   -0.5163    0.0000 C   0  0
   -2.6588   -0.1028    0.0000 C   0  0
   -2.6619    0.7282    0.0000 C   0  0
   -3.3801    1.1369    0.0000 C   0  0
   -3.3839    1.9619    0.0000 N   0  0
   -2.6715    2.3778    0.0000 C   0  0
   -2.6753    3.2028    0.0000 O   0  0
   -1.9551    1.9686    0.0000 N   0  0
   -1.2425    2.3844    0.0000 C   0  0
   -0.5291    1.9743    0.0000 C   0  0
    0.1829    2.3894    0.0000 C   0  0
    0.1795    3.2152    0.0000 C   0  0
   -0.5418    3.6242    0.0000 C   0  0
   -1.2510    3.2067    0.0000 C   0  0
    0.8991    1.9799    0.0000 C   0  0
   -3.3795   -1.3413    0.0000 C   0  0
   -3.3833   -2.9857    0.0000 C   0  0
   -2.6658   -2.5701    0.0000 C   0  0
   -2.6676   -1.7472    0.0000 C   0  0
   -4.0976   -2.5713    0.0000 C   0  0
   -4.0967   -1.7440    0.0000 C   0  0
   -4.8833   -1.4874    0.0000 C   0  0
   -5.3703   -2.1563    0.0000 N   0  0
   -4.8847   -2.8260    0.0000 N   0  0
   -5.1373   -0.7025    0.0000 N   0  0
   -3.3836   -3.8107    0.0000 F   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 19 28  1  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00090>
7.85387196432176

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
   24.2094  -15.3326    0.0000 C   0  0
   24.2082  -16.1595    0.0000 C   0  0
   24.9225  -16.5722    0.0000 C   0  0
   24.9208  -14.9201    0.0000 C   0  0
   25.6405  -16.1566    0.0000 C   0  0
   25.6357  -15.3290    0.0000 C   0  0
   26.2964  -16.6708    0.0000 N   0  0
   27.1066  -16.4778    0.0000 C   0  0
   27.4588  -15.7236    0.0000 C   0  0
   26.2780  -14.8061    0.0000 C   0  0
   27.0942  -14.9776    0.0000 C   0  0
   27.6487  -14.3573    0.0000 C   0  0
   27.3884  -13.5652    0.0000 N   0  0
   26.5683  -13.3970    0.0000 C   0  0
   26.0173  -14.0187    0.0000 N   0  0
   26.3076  -12.6148    0.0000 N   0  0
   25.4998  -12.4494    0.0000 C   0  0
   25.2446  -11.6669    0.0000 C   0  0
   24.4376  -11.5014    0.0000 N   0  0
   23.8896  -12.1187    0.0000 C   0  0
   24.1541  -12.9041    0.0000 C   0  0
   24.9604  -13.0659    0.0000 C   0  0
   27.6276  -17.1169    0.0000 S   0  0
   23.6092  -13.5229    0.0000 C   0  0
   22.8008  -13.3603    0.0000 C   0  0
   22.2559  -13.9791    0.0000 C   0  0
   21.4476  -13.8166    0.0000 N   0  0
   20.9026  -14.4353    0.0000 C   0  0
   21.1841  -13.0352    0.0000 C   0  0
   25.7936  -11.0520    0.0000 C   0  0
   23.4938  -16.5712    0.0000 Cl  0  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
 18 30  1  0
  3  5  2  0
  2 31  1  0
M  END

><pIC50 value against TTDS00008>
6.88605664769316

><pIC50 value against TTDS00090>
6.13667713987954

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
   -3.9482    0.9249    0.0000 C   0  0
   -3.9495    0.0981    0.0000 C   0  0
   -3.2372   -0.3143    0.0000 C   0  0
   -2.5187    0.0987    0.0000 C   0  0
   -2.5218    0.9288    0.0000 C   0  0
   -3.2392    1.3373    0.0000 C   0  0
   -3.2382   -1.1335    0.0000 C   0  0
   -3.2424   -2.7812    0.0000 C   0  0
   -2.5256   -2.3659    0.0000 C   0  0
   -2.5275   -1.5439    0.0000 C   0  0
   -3.2431    2.1614    0.0000 N   0  0
   -2.5313    2.5767    0.0000 C   0  0
   -2.5352    3.4008    0.0000 O   0  0
   -1.8157    2.1680    0.0000 N   0  0
   -1.1039    2.5834    0.0000 C   0  0
   -0.3876    2.1716    0.0000 C   0  0
    0.3237    2.5863    0.0000 C   0  0
    0.3203    3.4113    0.0000 C   0  0
   -0.4003    3.8198    0.0000 C   0  0
   -1.1087    3.4028    0.0000 C   0  0
    1.0392    2.1772    0.0000 C   0  0
   -3.9560   -2.3671    0.0000 C   0  0
   -3.9505   -1.5408    0.0000 C   0  0
   -4.7348   -1.2801    0.0000 C   0  0
   -5.2250   -1.9455    0.0000 N   0  0
   -4.7437   -2.6172    0.0000 N   0  0
   -4.9841   -0.4946    0.0000 N   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 23  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 22  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  9 10  2  0
 17 21  1  0
 22 23  1  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
  5  6  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 11 12  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00090>
7.92081875395237

$$$$

  CDK    6/4/10,11:42

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

><pIC50 value against TTDS00008>
8.60205999132796

><pIC50 value against TTDS00090>
6.56863623584101

$$$$

  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 TTDS00008>
7.35654732351381

><pIC50 value against TTDS00090>
7.65757731917779

$$$$

  SciTegic01161211253D

 32 35  0  0  0  0            999 V2000
   14.5487   -6.1177    0.0000 N   0  0
   15.2180   -5.6352    0.0000 C   0  0
   14.9602   -4.8485    0.0000 C   0  0
   14.1363   -4.8470    0.0000 C   0  0
   13.8795   -5.6352    0.0000 C   0  0
   10.9437   -7.1286    0.0000 C   0  0
   10.9425   -7.9560    0.0000 C   0  0
   11.6573   -8.3688    0.0000 C   0  0
   11.6555   -6.7159    0.0000 C   0  0
   12.3708   -7.1250    0.0000 C   0  0
   12.3711   -7.9514    0.0000 C   0  0
   13.1571   -8.2065    0.0000 N   0  0
   13.6427   -7.5378    0.0000 C   0  0
   13.1575   -6.8682    0.0000 C   0  0
   14.4676   -7.5375    0.0000 O   0  0
   13.1625   -6.0434    0.0000 C   0  0
   10.2278   -8.3678    0.0000 N   0  0
    9.5137   -7.9549    0.0000 C   0  0
    8.7989   -8.3667    0.0000 N   0  0
    9.5144   -7.1299    0.0000 O   0  0
    8.0849   -7.9537    0.0000 C   0  0
    8.0903   -7.1277    0.0000 C   0  0
    7.3770   -6.7147    0.0000 C   0  0
    6.6613   -7.1267    0.0000 C   0  0
    6.6633   -7.9560    0.0000 C   0  0
    7.3771   -8.3652    0.0000 C   0  0
   13.6516   -4.1794    0.0000 C   0  0
   15.6805   -4.4465    0.0000 C   0  0
   16.3889   -4.8693    0.0000 O   0  0
   15.6926   -3.6217    0.0000 O   0  0
   16.0021   -5.8913    0.0000 C   0  0
    5.9466   -6.7146    0.0000 Cl  0  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
  3 28  1  0
 13 14  1  0
 28 29  1  0
 14 10  1  0
 28 30  2  0
  2  3  2  0
  2 31  1  0
 13 15  2  0
 24 32  1  0
M  END

><pIC50 value against TTDS00008>
8.10237290870956

><pIC50 value against TTDS00090>
7.0096611452124

$$$$

  SciTegic01161211232D

 32 35  0  0  0  0            999 V2000
    3.8944  -25.6357    0.0000 C   0  0
    3.8932  -26.4634    0.0000 C   0  0
    4.6061  -26.8763    0.0000 C   0  0
    5.3256  -26.4628    0.0000 C   0  0
    5.3224  -25.6317    0.0000 C   0  0
    4.6042  -25.2230    0.0000 C   0  0
    4.6003  -24.3979    0.0000 N   0  0
    5.3129  -23.9820    0.0000 C   0  0
    5.3091  -23.1570    0.0000 O   0  0
    6.0293  -24.3912    0.0000 N   0  0
    6.7419  -23.9754    0.0000 C   0  0
    7.4554  -24.3855    0.0000 C   0  0
    8.1674  -23.9703    0.0000 C   0  0
    8.1640  -23.1445    0.0000 C   0  0
    7.4426  -22.7355    0.0000 C   0  0
    6.7335  -23.1530    0.0000 C   0  0
    4.6048  -27.6979    0.0000 C   0  0
    5.2709  -28.8548    0.0000 S   0  0
    5.3580  -28.0345    0.0000 C   0  0
    4.4636  -29.0253    0.0000 C   0  0
    4.0568  -28.3122    0.0000 C   0  0
    3.2377  -28.3089    0.0000 C   0  0
    2.8244  -29.0180    0.0000 N   0  0
    3.2361  -29.7319    0.0000 C   0  0
    4.0539  -29.7316    0.0000 N   0  0
    2.8281  -27.5927    0.0000 N   0  0
    6.0731  -27.6228    0.0000 C   0  0
    7.4359  -21.9105    0.0000 C   0  0
    8.1470  -21.4921    0.0000 F   0  0
    6.7180  -21.5038    0.0000 F   0  0
    7.4300  -21.0843    0.0000 F   0  0
    7.4579  -25.2105    0.0000 F   0  0
 15 16  2  0
 16 11  1  0
 17 21  1  0
  7  8  1  0
  8  9  2  0
 20 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 10 11  1  0
 22 23  1  0
  5  6  2  0
 23 24  2  0
 11 12  2  0
 24 25  1  0
 25 20  2  0
  6  1  1  0
 22 26  1  0
 12 13  1  0
 19 27  1  0
  1  2  2  0
 15 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  1  0
 14 15  1  0
 28 31  1  0
  3  4  2  0
 12 32  1  0
M  END

><pIC50 value against TTDS00008>
7.34678748622466

><pIC50 value against TTDS00090>
7.56863623584101

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
    3.1062  -10.1954    0.0000 N   0  0
    3.7751   -9.7133    0.0000 C   0  0
    3.5184   -8.9255    0.0000 C   0  0
    2.6939   -8.9255    0.0000 C   0  0
    2.4373   -9.7133    0.0000 C   0  0
   -0.4970  -11.2059    0.0000 C   0  0
   -0.4981  -12.0327    0.0000 C   0  0
    0.2163  -12.4454    0.0000 C   0  0
    0.2145  -10.7934    0.0000 C   0  0
    0.9295  -11.2022    0.0000 C   0  0
    0.9297  -12.0282    0.0000 C   0  0
    1.7153  -12.2832    0.0000 N   0  0
    2.2007  -11.6148    0.0000 C   0  0
    1.7157  -10.9457    0.0000 C   0  0
    3.0252  -11.6145    0.0000 O   0  0
    1.7208  -10.1212    0.0000 C   0  0
   -1.2125  -12.4445    0.0000 N   0  0
   -1.9263  -12.0316    0.0000 C   0  0
   -2.6406  -12.4433    0.0000 N   0  0
   -1.9256  -11.2071    0.0000 O   0  0
   -3.3543  -12.0305    0.0000 C   0  0
   -3.3488  -11.2050    0.0000 C   0  0
   -4.0617  -10.7923    0.0000 C   0  0
   -4.7771  -11.2040    0.0000 C   0  0
   -4.7751  -12.0327    0.0000 C   0  0
   -4.0616  -12.4418    0.0000 C   0  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 10  1  0
  2  3  2  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00090>
8.63827216398241

$$$$

          05080814032D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -0.5139   -9.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5151  -10.6023    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1997  -11.0152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1979   -9.3622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9133   -9.7713    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9136  -10.6024    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7040  -10.8590    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7036   -9.5143    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1936  -10.1903    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9879   -9.9331    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9888   -9.0982    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1951   -8.8395    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6571  -10.4180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6563  -11.2430    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4406  -11.4987    0.0000 S   0  0  0  0  0  0           0  0  0
    4.9263  -10.8318    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4420  -10.1639    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1999  -11.8402    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5144  -12.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5142  -13.0779    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7513  -10.8326    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5750  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000  -10.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8125  -11.5436    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6375  -11.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0471  -12.2587    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8714  -12.2591    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2847  -11.5441    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8678  -10.8272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0449  -10.8304    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2290  -11.8406    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9434  -12.2533    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6556  -11.8422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3678  -12.2514    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3718  -13.0767    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6574  -13.4912    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9390  -13.0804    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0878  -13.4867    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  2  0     0  0
  4  1  1  0     0  0
 16 21  1  0     0  0
  5  6  1  0     0  0
 21 22  3  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  2  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 27 28  2  0     0  0
  2  3  1  0     0  0
 28 29  1  0     0  0
  3  6  2  0     0  0
 29 30  2  0     0  0
 30 25  1  0     0  0
  6  7  1  0     0  0
 19 31  1  0     0  0
  7  9  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 13  1  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
 10 13  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00090>
7.65757731917779

$$$$

          08180812472D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -4.0264  -10.8666    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.0276  -11.6940    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3128  -12.1069    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.3146  -10.4539    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5982  -11.6894    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5992  -10.8630    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9511  -10.3412    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.9457  -12.2057    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1414  -10.5188    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1359  -12.0168    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7808  -11.2653    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6307   -9.8716    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1865   -9.9922    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6976   -9.3455    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3926   -8.5780    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4284   -8.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9358   -9.1088    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3170   -9.6289    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9030   -7.9299    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7195   -8.0478    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2299   -7.3996    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0256   -8.8139    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0464   -7.5176    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3495   -8.2851    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1652   -8.4033    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6765   -7.7547    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3663   -6.9856    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5515   -6.8711    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2424   -6.1062    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4709   -9.1695    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8792   -9.8792    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7284   -9.5290    0.0000 F   0  0  0  0  0  0           0  0  0
    5.2167   -8.8167    0.0000 F   0  0  0  0  0  0           0  0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  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  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  6  7  1  0     0  0
 25 30  1  0     0  0
 14 15  2  0     0  0
 30 31  1  0     0  0
  1  2  2  0     0  0
 30 32  1  0     0  0
 15 16  1  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   12.8456  -10.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5620   -9.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5591   -9.0963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8438   -8.6872    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8384   -7.8651    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5533   -7.4510    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5512   -6.6268    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8350   -6.2156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1194   -6.6347    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1250   -7.4575    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3437  -10.1822    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1307   -9.9273    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1305   -9.0994    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3423   -8.8452    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8582   -9.5168    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0850   -8.0613    0.0000 N   0  0  0  0  0  0           0  0  0
   12.8314   -5.3906    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5441   -4.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2603   -5.3845    0.0000 N   0  0  0  0  0  0           0  0  0
   13.5405   -4.1501    0.0000 O   0  0  0  0  0  0           0  0  0
   14.9730   -4.9689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6858   -5.3820    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3980   -4.9672    0.0000 C   0  0  0  0  0  0           0  0  0
   16.3949   -4.1413    0.0000 C   0  0  0  0  0  0           0  0  0
   15.6736   -3.7321    0.0000 C   0  0  0  0  0  0           0  0  0
   14.9644   -4.1493    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2461   -3.7435    0.0000 F   0  0  0  0  0  0           0  0  0
   17.1141   -5.3769    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8473  -11.1629    0.0000 O   0  0  0  0  0  0           0  0  0
   13.5617  -11.5756    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
  1 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00090>
7.44369749923271

$$$$

  SciTegic01161211222D

 27 30  0  0  0  0            999 V2000
    1.3353   -7.1699    0.0000 C   0  0
    1.3341   -7.9965    0.0000 C   0  0
    2.0462   -8.4090    0.0000 C   0  0
    2.7649   -7.9961    0.0000 C   0  0
    2.7617   -7.1658    0.0000 C   0  0
    2.0443   -6.7575    0.0000 C   0  0
    2.0453   -9.2283    0.0000 C   0  0
    2.0411  -10.8759    0.0000 C   0  0
    2.7578  -10.4606    0.0000 C   0  0
    2.7560   -9.6386    0.0000 C   0  0
    2.0404   -5.9334    0.0000 N   0  0
    2.7522   -5.5180    0.0000 C   0  0
    2.7484   -4.6939    0.0000 O   0  0
    3.4678   -5.9266    0.0000 N   0  0
    4.1796   -5.5113    0.0000 C   0  0
    4.8959   -5.9231    0.0000 C   0  0
    5.6072   -5.5084    0.0000 C   0  0
    5.6038   -4.6834    0.0000 C   0  0
    4.8832   -4.2749    0.0000 C   0  0
    4.1749   -4.6919    0.0000 C   0  0
    1.3275  -10.4618    0.0000 C   0  0
    1.3330   -9.6354    0.0000 C   0  0
    0.5488   -9.3748    0.0000 C   0  0
    0.0585  -10.0402    0.0000 N   0  0
    0.5399  -10.7119    0.0000 N   0  0
    0.2993   -8.5893    0.0000 N   0  0
    6.3151   -4.2671    0.0000 F   0  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 18 27  1  0
M  END

><pIC50 value against TTDS00008>
7.17392519729917

><pIC50 value against TTDS00090>
7.58502665202918

$$$$

  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 TTDS00008>
10.6777807052661

><pIC50 value against TTDS00090>
8.49485002168009

$$$$

  SciTegic01161211253D

 28 31  0  0  0  0            999 V2000
   15.3172   -9.1054    0.0000 N   0  0
   15.9863   -8.6230    0.0000 C   0  0
   15.7297   -7.8352    0.0000 C   0  0
   14.9050   -7.8352    0.0000 C   0  0
   14.6483   -8.6230    0.0000 C   0  0
   11.7138  -10.1160    0.0000 C   0  0
   11.7126  -10.9429    0.0000 C   0  0
   12.4270  -11.3554    0.0000 C   0  0
   12.4251   -9.7033    0.0000 C   0  0
   13.1403  -10.1124    0.0000 C   0  0
   13.1406  -10.9383    0.0000 C   0  0
   13.9262  -11.1933    0.0000 N   0  0
   14.4117  -10.5249    0.0000 C   0  0
   13.9266   -9.8556    0.0000 C   0  0
   15.2362  -10.5246    0.0000 O   0  0
   13.9316   -9.0311    0.0000 C   0  0
   10.9980  -11.3545    0.0000 N   0  0
   10.2844  -10.9417    0.0000 C   0  0
    9.5699  -11.3534    0.0000 N   0  0
   10.2851  -10.1172    0.0000 O   0  0
    8.8562  -10.9406    0.0000 C   0  0
    8.8616  -10.1151    0.0000 C   0  0
    8.1485   -9.7022    0.0000 C   0  0
    7.4332  -10.1141    0.0000 C   0  0
    7.4352  -10.9429    0.0000 C   0  0
    8.1486  -11.3518    0.0000 C   0  0
    6.7188   -9.7021    0.0000 O   0  0
    6.7184   -8.8776    0.0000 C   0  0
 13 14  1  0
 14 10  1  0
  2  3  2  0
 13 15  2  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
 24 27  1  0
 12 13  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00008>
7.51427857351842

><pIC50 value against TTDS00090>
8.85387196432176

$$$$

  SciTegic12011113442D

 34 37  0  0  0  0            999 V2000
   -0.1964   -3.7466    0.0000 C   0  0
   -0.1973   -4.5759    0.0000 C   0  0
    0.5194   -4.9932    0.0000 C   0  0
    1.2374   -4.5755    0.0000 C   0  0
    1.2352   -3.7437    0.0000 C   0  0
    0.5180   -3.3360    0.0000 C   0  0
    1.9506   -3.3290    0.0000 C   0  0
    2.7080   -3.6573    0.0000 C   0  0
    3.2572   -3.0394    0.0000 C   0  0
    2.8424   -2.3239    0.0000 N   0  0
    2.0337   -2.5017    0.0000 N   0  0
    4.0804   -3.1226    0.0000 N   0  0
    4.4217   -3.8775    0.0000 C   0  0
    3.9365   -4.5493    0.0000 O   0  0
    5.2459   -3.8757    0.0000 C   0  0
    5.6560   -4.5913    0.0000 C   0  0
    6.4795   -4.5899    0.0000 C   0  0
    6.8926   -3.8742    0.0000 C   0  0
    6.4728   -3.1585    0.0000 C   0  0
    5.6507   -3.1634    0.0000 C   0  0
   -0.9095   -3.3334    0.0000 N   0  0
   -1.6239   -3.7444    0.0000 S   0  0
   -2.3369   -3.3313    0.0000 C   0  0
   -1.2147   -4.4549    0.0000 O   0  0
   -2.0388   -4.4549    0.0000 O   0  0
    7.7166   -3.8713    0.0000 N   0  0
    8.1287   -4.5878    0.0000 C   0  0
    8.9493   -4.5870    0.0000 C   0  0
    9.3626   -3.8736    0.0000 N   0  0
    8.9494   -3.1595    0.0000 C   0  0
    8.1226   -3.1587    0.0000 C   0  0
   10.1868   -3.8738    0.0000 C   0  0
   -3.0513   -3.7423    0.0000 C   0  0
   -3.7643   -3.3291    0.0000 C   0  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  4  5  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 15  1  0
  8  9  2  0
  1 21  1  0
  9 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  1  0
 11  7  2  0
 22 24  2  0
  5  6  2  0
 22 25  2  0
  9 12  1  0
 18 26  1  0
 26 27  1  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 26 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 13 15  1  0
 29 32  1  0
  7  8  1  0
 23 33  1  0
 15 16  2  0
 33 34  1  0
M  END

><pIC50 value against TTDS00008>
5.5654310959658

><pIC50 value against TTDS00090>
7

$$$$

  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
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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 TTDS00008>
5.673050005834

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  SciTegic07111214002D

 31 33  0  0  0  0            999 V2000
   -0.7514    1.2000    0.0000 C   0  0
   -0.7526    0.3727    0.0000 N   0  0
   -0.0378   -0.0402    0.0000 C   0  0
   -0.0396    1.6128    0.0000 C   0  0
    0.6758    1.2037    0.0000 N   0  0
    0.6761    0.3726    0.0000 C   0  0
    1.4665    0.1160    0.0000 N   0  0
    1.9549    0.7885    0.0000 C   0  0
    1.4660    1.4604    0.0000 C   0  0
   -1.4660    1.6124    0.0000 C   0  0
   -0.0376   -0.8652    0.0000 N   0  0
   -0.7067   -1.3470    0.0000 C   0  0
    1.9474    2.1292    0.0000 C   0  0
    2.7678    2.1287    0.0000 C   0  0
    3.0193    2.9144    0.0000 N   0  0
    2.3497    3.3965    0.0000 N   0  0
    1.6845    2.9086    0.0000 C   0  0
   -1.4941   -1.0890    0.0000 C   0  0
   -1.9817   -1.7545    0.0000 C   0  0
   -1.4995   -2.4239    0.0000 N   0  0
   -0.7138   -2.1722    0.0000 S   0  0
   -2.8067   -1.7512    0.0000 C   0  0
   -3.2220   -2.4640    0.0000 N   0  0
   -4.0470   -2.4607    0.0000 C   0  0
   -4.4624   -3.1735    0.0000 C   0  0
   -4.0542   -1.6333    0.0000 C   0  0
   -4.7667   -2.0458    0.0000 C   0  0
   -2.8124   -3.1802    0.0000 C   0  0
   -3.2278   -3.8930    0.0000 C   0  0
   -5.2874   -3.1702    0.0000 O   0  0
    2.5375   -1.2500    0.0000 Cl  0  0
  1  2  1  0
  5  4  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 20 21  1  0
  7  8  1  0
 18 19  1  0
  8  9  2  0
  9  5  1  0
  4  1  2  0
 12 18  2  0
 19 20  2  0
 21 12  1  0
  1 10  1  0
 19 22  1  0
  5  6  1  0
 22 23  1  0
  3 11  1  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 24 26  1  0
  2  3  2  0
 24 27  1  0
  9 13  1  0
 23 28  1  0
 13 14  1  0
 28 29  1  0
  3  6  1  0
 25 30  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00090>
8.30102999566398

$$$$

  SciTegic01181116592D

 32 36  0  0  0  0            999 V2000
   11.4874  -22.7366    0.0000 C   0  0
   12.2031  -22.3237    0.0000 C   0  0
   12.2002  -21.4941    0.0000 C   0  0
   11.4856  -21.0854    0.0000 N   0  0
   10.7733  -22.3242    0.0000 N   0  0
   10.7746  -21.4961    0.0000 C   0  0
    9.9881  -21.2385    0.0000 C   0  0
    9.4997  -21.9083    0.0000 C   0  0
    9.9855  -22.5789    0.0000 N   0  0
   12.9138  -22.7339    0.0000 C   0  0
   12.9138  -23.5591    0.0000 C   0  0
   13.6274  -23.9700    0.0000 C   0  0
   14.3414  -23.5567    0.0000 C   0  0
   14.3374  -22.7284    0.0000 C   0  0
   13.6234  -22.3212    0.0000 C   0  0
   15.0562  -23.9668    0.0000 O   0  0
   15.7688  -23.5526    0.0000 C   0  0
   16.4837  -23.9626    0.0000 C   0  0
   17.1961  -23.5485    0.0000 N   0  0
   17.9110  -23.9634    0.0000 C   0  0
   18.6213  -23.5527    0.0000 C   0  0
   18.6232  -22.7283    0.0000 O   0  0
   17.9085  -22.3161    0.0000 C   0  0
   17.1918  -22.7284    0.0000 C   0  0
    9.5843  -20.5189    0.0000 C   0  0
   10.0051  -19.8090    0.0000 C   0  0
    9.6008  -19.0918    0.0000 C   0  0
    8.7758  -19.0832    0.0000 C   0  0
    8.3568  -19.7979    0.0000 C   0  0
    8.7636  -20.5122    0.0000 C   0  0
    7.5336  -19.7942    0.0000 O   0  0
    8.3695  -18.3687    0.0000 O   0  0
  2 10  1  0
  3  4  2  0
 13 16  1  0
  6  7  2  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  6  1  0
  5  6  1  0
 10 11  2  0
  1  2  2  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
  5  1  1  0
 25 26  2  0
 12 13  2  0
 26 27  1  0
  2  3  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  7 25  1  0
 14 15  2  0
 29 31  1  0
 15 10  1  0
 28 32  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00090>
9

$$$$

          08180812492D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    8.6789  -26.8444    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3953  -26.4310    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3925  -25.6005    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6771  -25.1914    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6718  -24.3692    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3867  -23.9552    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3846  -23.1310    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6683  -22.7198    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9527  -23.1389    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9583  -23.9617    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1770  -26.6863    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9641  -26.4315    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9638  -25.6036    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1756  -25.3493    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6915  -26.0210    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9184  -24.5655    0.0000 N   0  0  0  0  0  0           0  0  0
    8.6648  -21.8948    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3774  -21.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0937  -21.8886    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3739  -20.6542    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8064  -21.4730    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5192  -21.8862    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2313  -21.4713    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2282  -20.6455    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5070  -20.2362    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7977  -20.6535    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0794  -20.2477    0.0000 F   0  0  0  0  0  0           0  0  0
   12.9474  -21.8811    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6787  -27.6694    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9641  -28.0817    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5359  -28.9076    0.0000 O   0  0  0  0  0  0           0  0  0
    7.2517  -29.3197    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9626  -28.9082    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2482  -27.6707    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5311  -28.0839    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
  6  7  1  0     0  0
  1 29  1  0     0  0
 11 12  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
 31 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 30  1  0     0  0
 30 34  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.43770713554353

><pIC50 value against TTDS00090>
7.08618614761628

$$$$

          08180812492D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
   -3.9294   -2.6860    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2130   -2.2727    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2159   -1.4422    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9312   -1.0330    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9366   -0.2109    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2217    0.2031    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2238    1.0274    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9400    1.4385    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6556    1.0195    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6500    0.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4313   -2.5280    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.6443   -2.2732    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6445   -1.4452    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4327   -1.1910    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9168   -1.8627    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.6900   -0.4072    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9436    2.2635    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2309    2.6791    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5147    2.2697    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2345    3.5041    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8020    2.6853    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0892    2.2721    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3770    2.6870    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3801    3.5129    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1014    3.9221    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8106    3.5049    0.0000 C   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  2  3  1  0     0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDS00090>
8.15490195998574

$$$$

          05080814032D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
   -1.0223  -22.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0234  -22.8773    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3086  -23.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3104  -21.6372    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4050  -22.0463    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4052  -22.8774    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1957  -23.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1953  -21.7893    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6853  -22.4653    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4796  -22.2081    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4805  -21.3732    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6867  -21.1145    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1488  -22.6930    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479  -23.5180    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9323  -23.7737    0.0000 S   0  0  0  0  0  0           0  0  0
    4.4180  -23.1068    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9337  -22.4389    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3084  -24.1152    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0227  -24.5279    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7373  -24.1156    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0225  -25.3529    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2430  -23.1076    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0667  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917  -23.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042  -23.8186    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1292  -23.8186    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5388  -24.5337    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3630  -24.5341    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7764  -23.8191    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3594  -23.1022    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5366  -23.1054    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4517  -24.5283    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1663  -24.1160    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8806  -24.5287    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5952  -24.1164    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.3096  -24.5291    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
 10 13  1  0     0  0
  8  9  1  0     0  0
  3 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 19 21  2  0     0  0
  5  6  1  0     0  0
 16 22  1  0     0  0
 22 23  3  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
 10 11  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  1  0     0  0
 12  8  2  0     0  0
 26 27  2  0     0  0
 13 14  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 28 29  2  0     0  0
  3  6  2  0     0  0
 29 30  1  0     0  0
  6  7  1  0     0  0
 30 31  2  0     0  0
 31 26  1  0     0  0
  7  9  1  0     0  0
 20 32  1  0     0  0
  8  5  1  0     0  0
 32 33  1  0     0  0
 14 15  1  0     0  0
 33 34  1  0     0  0
 15 16  1  0     0  0
 34 35  1  0     0  0
 16 17  2  0     0  0
 35 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.56863623584101

><pIC50 value against TTDS00090>
6.20481541031758

$$$$

          11290714372D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   11.7102  -19.4757    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4262  -19.0626    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4234  -18.2326    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7084  -17.8236    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2091  -19.3178    0.0000 N   0  0  0  0  0  0           0  0  0
   10.9958  -19.0631    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9955  -18.2356    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2077  -17.9815    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7239  -18.6529    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7040  -17.0024    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4189  -16.5892    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4173  -15.7654    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7017  -15.3539    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9862  -15.7722    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9912  -16.5947    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9507  -17.1981    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6987  -14.5293    0.0000 N   0  0  0  0  0  0           0  0  0
   12.4114  -14.1145    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4085  -13.2899    0.0000 O   0  0  0  0  0  0           0  0  0
   13.1270  -14.5241    0.0000 N   0  0  0  0  0  0           0  0  0
   13.8396  -14.1094    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5541  -14.5228    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2663  -14.1087    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2637  -13.2832    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5431  -12.8737    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8339  -13.2902    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9816  -14.5187    0.0000 F   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  4 10  1  0     0  0
  3  4  2  0     0  0
  8 16  1  0     0  0
  5  6  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  6  7  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  2  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDS00090>
7.60205999132796

$$$$

          08180812472D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    9.7736  -15.4916    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7724  -16.3190    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4872  -16.7319    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4854  -15.0789    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2018  -16.3144    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2008  -15.4880    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8489  -14.9662    0.0000 N   0  0  0  0  0  0           0  0  0
   11.8543  -16.8307    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6586  -15.1438    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6641  -16.6418    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0192  -15.8903    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1693  -14.4966    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9865  -14.6172    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4976  -13.9705    0.0000 C   0  0  0  0  0  0           0  0  0
   14.1926  -13.2030    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3716  -13.0860    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8642  -13.7338    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4830  -14.2539    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7030  -12.5549    0.0000 N   0  0  0  0  0  0           0  0  0
   15.5195  -12.6728    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0299  -12.0246    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8256  -13.4389    0.0000 O   0  0  0  0  0  0           0  0  0
   16.8464  -12.1426    0.0000 C   0  0  0  0  0  0           0  0  0
   17.1495  -12.9101    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9652  -13.0283    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4765  -12.3797    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1663  -11.6106    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3515  -11.4961    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6744  -10.9607    0.0000 C   0  0  3  0  0  0           0  0  0
   19.0792  -10.2417    0.0000 F   0  0  0  0  0  0           0  0  0
   19.3608  -11.4184    0.0000 F   0  0  0  0  0  0           0  0  0
   17.9880  -10.5030    0.0000 F   0  0  0  0  0  0           0  0  0
 15 16  1  0     0  0
  5  8  1  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  9 12  1  0     0  0
  6  4  2  0     0  0
  4 18  1  0     0  0
  7  9  2  0     0  0
 15 19  1  0     0  0
  4  1  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  1  0     0  0
 20 22  2  0     0  0
  9 11  1  0     0  0
 21 23  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  2  0     0  0
 26 27  1  0     0  0
  3  5  2  0     0  0
 27 28  2  0     0  0
 28 23  1  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
 29 31  1  0     0  0
  1  2  2  0     0  0
 29 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

          11290714372D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.4414  -21.6527    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1578  -21.2394    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1550  -20.4088    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4396  -19.9997    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9395  -21.4947    0.0000 N   0  0  3  0  0  0           0  0  0
    1.7266  -21.2398    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7263  -20.4119    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9381  -20.1577    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4540  -20.8293    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4352  -19.1781    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1504  -18.7646    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1488  -17.9403    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4329  -17.5286    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7170  -17.9472    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7220  -18.7700    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6809  -19.3738    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4299  -16.7036    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1429  -16.2886    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1400  -15.4636    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8589  -16.6985    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5719  -16.2834    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2868  -16.6972    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9993  -16.2828    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9967  -15.4569    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2758  -15.0472    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5662  -15.4639    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6850  -22.2794    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7150  -16.6931    0.0000 C   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
  4 10  1  0     0  0
  3  4  2  0     0  0
  8 16  1  0     0  0
  5  6  1  0     0  0
 13 17  1  0     0  0
  7  8  1  0     0  0
 17 18  1  0     0  0
  8  9  2  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  7  1  0     0  0
 20 21  1  0     0  0
  6  7  2  0     0  0
 21 22  2  0     0  0
 10 11  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
  6  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  2  0     0  0
  5 27  1  0     0  0
  2  3  1  0     0  0
 23 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00090>
8.09691001300806

$$$$

  SciTegic01161211253D

 32 35  0  0  0  0            999 V2000
    3.4997  -12.2389    0.0000 N   0  0
    4.1690  -11.7565    0.0000 C   0  0
    3.9112  -10.9696    0.0000 C   0  0
    3.0872  -10.9682    0.0000 C   0  0
    2.8304  -11.7565    0.0000 C   0  0
   -0.1056  -13.2500    0.0000 C   0  0
   -0.1068  -14.0773    0.0000 C   0  0
    0.6081  -14.4902    0.0000 C   0  0
    0.6063  -12.8372    0.0000 C   0  0
    1.3216  -13.2463    0.0000 C   0  0
    1.3219  -14.0728    0.0000 C   0  0
    2.1080  -14.3279    0.0000 N   0  0
    2.5936  -13.6591    0.0000 C   0  0
    2.1084  -12.9896    0.0000 C   0  0
    3.4186  -13.6588    0.0000 O   0  0
    2.1134  -12.1646    0.0000 C   0  0
   -0.8215  -14.4893    0.0000 N   0  0
   -1.5357  -14.0762    0.0000 C   0  0
   -2.2505  -14.4881    0.0000 N   0  0
   -1.5350  -13.2512    0.0000 O   0  0
   -2.9646  -14.0751    0.0000 C   0  0
   -2.9592  -13.2491    0.0000 C   0  0
   -3.6725  -12.8361    0.0000 C   0  0
   -4.3883  -13.2481    0.0000 C   0  0
   -4.3863  -14.0773    0.0000 C   0  0
   -3.6724  -14.4866    0.0000 C   0  0
    2.6025  -10.3005    0.0000 C   0  0
    4.9532  -12.0126    0.0000 C   0  0
    4.3959  -10.3020    0.0000 C   0  0
    5.2208  -10.3000    0.0000 C   0  0
    5.6351  -11.0134    0.0000 O   0  0
    5.6292   -9.5833    0.0000 O   0  0
  7  8  1  0
 14 16  2  0
  8 11  2  0
  7 17  1  0
  1  2  1  0
 17 18  1  0
 10  9  2  0
 18 19  1  0
  9  6  1  0
 18 20  2  0
 10 11  1  0
 19 21  1  0
  3  4  1  0
 21 22  2  0
  5  1  1  0
 22 23  1  0
 23 24  2  0
  4  5  2  0
 24 25  1  0
  6  7  2  0
 25 26  2  0
 26 21  1  0
 16  5  1  0
 11 12  1  0
  4 27  1  0
 12 13  1  0
  2 28  1  0
 13 14  1  0
  3 29  1  0
 14 10  1  0
 29 30  1  0
  2  3  2  0
 30 31  1  0
 13 15  2  0
 30 32  2  0
M  END

><pIC50 value against TTDS00008>
9.04575749056067

><pIC50 value against TTDS00090>
7.29073003902417

$$$$

  Mrv0541 04051115152D          

 40 44  0  0  0  0            999 V2000
    0.7750    1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5201    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    1.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    2.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4175    2.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7030    4.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0517   -1.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1136   -2.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7546   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3686   -3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4305   -4.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7276   -2.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2375   -4.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5345   -2.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965   -3.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.7573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -3.3266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7895   -3.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067   -2.1989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2869    0.9396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -0.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    3.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    3.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5349    2.5632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 34  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  2  0  0  0  0
  8  5  1  0  0  0  0
  5 39  1  0  0  0  0
  9  6  2  0  0  0  0
 35  7  2  0  0  0  0
 37  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 12 36  1  0  0  0  0
 37 12  2  0  0  0  0
 35 13  1  0  0  0  0
 13 36  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 33 17  2  0  0  0  0
 38 18  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 29  2  0  0  0  0
 21 32  1  0  0  0  0
 22 32  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 31  1  0  0  0  0
 28 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00090>
7.58502665202918

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   10.4840    0.1649    0.0000 C   0  0
   10.4827   -0.6622    0.0000 C   0  0
   11.1953   -1.0749    0.0000 C   0  0
   11.9142   -0.6617    0.0000 C   0  0
   11.9110    0.1690    0.0000 C   0  0
   11.1933    0.5775    0.0000 C   0  0
   11.1942   -1.8946    0.0000 C   0  0
   11.1900   -3.5430    0.0000 C   0  0
   11.9072   -3.1276    0.0000 C   0  0
   11.9054   -2.3051    0.0000 C   0  0
   11.1894    1.4021    0.0000 N   0  0
   11.9016    1.8176    0.0000 C   0  0
   11.8977    2.6422    0.0000 O   0  0
   12.6176    1.4088    0.0000 N   0  0
   13.3297    1.8243    0.0000 C   0  0
   14.0464    1.4123    0.0000 C   0  0
   14.7581    1.8272    0.0000 C   0  0
   14.7547    2.6526    0.0000 C   0  0
   14.0336    3.0614    0.0000 C   0  0
   13.3250    2.6442    0.0000 C   0  0
   10.4761   -3.1288    0.0000 C   0  0
   10.4816   -2.3019    0.0000 C   0  0
    9.6969   -2.0411    0.0000 C   0  0
    9.2064   -2.7069    0.0000 N   0  0
    9.6880   -3.3790    0.0000 N   0  0
    9.4474   -1.2553    0.0000 N   0  0
   15.4738    1.4180    0.0000 C   0  0
   11.1898   -4.3676    0.0000 Br  0  0
 12 13  2  0
  1  2  2  0
 12 14  1  0
  7 22  2  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 21  8  2  0
 16 17  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
 21 22  1  0
  9 10  2  0
 10  7  1  0
  3  7  1  0
  2  3  1  0
  6 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
 23 26  1  0
 11 12  1  0
 17 27  1  0
  6  1  1  0
  8 28  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00090>
7.88605664769316

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   13.0009    0.0367    0.0000 C   0  0
   12.9996   -0.7909    0.0000 C   0  0
   13.7126   -1.2038    0.0000 C   0  0
   14.4318   -0.7903    0.0000 C   0  0
   14.4288    0.0407    0.0000 C   0  0
   13.7106    0.4494    0.0000 C   0  0
   13.7067    1.2744    0.0000 N   0  0
   14.4192    1.6903    0.0000 C   0  0
   14.4153    2.5153    0.0000 O   0  0
   15.1356    1.2811    0.0000 N   0  0
   15.8481    1.6969    0.0000 C   0  0
   16.5616    1.2868    0.0000 C   0  0
   17.2736    1.7020    0.0000 C   0  0
   17.2702    2.5277    0.0000 C   0  0
   16.5488    2.9367    0.0000 C   0  0
   15.8397    2.5192    0.0000 C   0  0
   17.9898    1.2925    0.0000 C   0  0
   13.7111   -2.0288    0.0000 C   0  0
   13.7074   -3.6732    0.0000 C   0  0
   14.4249   -3.2575    0.0000 C   0  0
   14.4230   -2.4347    0.0000 C   0  0
   12.9931   -3.2587    0.0000 C   0  0
   12.9940   -2.4315    0.0000 C   0  0
   12.2074   -2.1748    0.0000 C   0  0
   11.7203   -2.8437    0.0000 N   0  0
   12.2060   -3.5135    0.0000 N   0  0
   11.9534   -1.3900    0.0000 N   0  0
   17.9822    2.9445    0.0000 F   0  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  7  8  1  0
 13 17  1  0
  3 18  1  0
 18 23  2  0
  8  9  2  0
 22 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 18  1  0
 22 23  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  1  0
 12 13  1  0
 24 27  1  0
  1  2  2  0
 14 28  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00090>
8.15490195998574

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   19.4076  -11.0060    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1236  -10.5929    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1208   -9.7628    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4058   -9.3537    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6931  -10.5934    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6897   -9.7649    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9007   -9.5120    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4164  -10.1843    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9062  -10.8525    0.0000 N   0  0  0  0  0  0           0  0  0
   17.6427   -8.7287    0.0000 N   0  0  0  0  0  0           0  0  0
   19.4032   -8.5335    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1185   -8.1213    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1182   -7.2974    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4033   -6.8849    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6871   -7.3022    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6909   -8.1247    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4015   -6.0602    0.0000 N   0  0  0  0  0  0           0  0  0
   20.1147   -5.6464    0.0000 C   0  0  0  0  0  0           0  0  0
   20.1129   -4.8218    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8298   -6.0571    0.0000 N   0  0  0  0  0  0           0  0  0
   21.5430   -5.6433    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2582   -6.0558    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9709   -5.6427    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9696   -4.8172    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2496   -4.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5398   -4.8221    0.0000 C   0  0  0  0  0  0           0  0  0
   22.2450   -3.5820    0.0000 C   0  0  3  0  0  0           0  0  0
   22.2399   -2.7570    0.0000 F   0  0  0  0  0  0           0  0  0
   23.0696   -3.5772    0.0000 F   0  0  0  0  0  0           0  0  0
   21.4204   -3.5872    0.0000 F   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  4 11  1  0     0  0
  6  7  1  0     0  0
 14 17  1  0     0  0
  7  8  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  2  0     0  0
  9  5  1  0     0  0
 18 20  1  0     0  0
  4  6  1  0     0  0
 20 21  1  0     0  0
  7 10  1  0     0  0
 21 22  2  0     0  0
  5  6  2  0     0  0
 22 23  1  0     0  0
  1  2  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
  5  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 27 29  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.76955107862173

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
   -1.2632   -1.0119    0.0000 C   0  0
   -1.2644   -1.8387    0.0000 C   0  0
   -0.5500   -2.2514    0.0000 C   0  0
   -0.5518   -0.5993    0.0000 C   0  0
    0.1680   -1.8358    0.0000 C   0  0
    0.1632   -1.0082    0.0000 C   0  0
    0.8239   -2.3500    0.0000 N   0  0
    1.6340   -2.1571    0.0000 C   0  0
    1.9862   -1.4028    0.0000 C   0  0
    0.8054   -0.4853    0.0000 C   0  0
    1.6216   -0.6568    0.0000 C   0  0
    2.1762   -0.0365    0.0000 C   0  0
    1.9159    0.7556    0.0000 N   0  0
    1.0958    0.9238    0.0000 C   0  0
    0.5448    0.3020    0.0000 N   0  0
    0.8351    1.7060    0.0000 N   0  0
    0.0273    1.8713    0.0000 C   0  0
   -0.2280    2.6537    0.0000 C   0  0
   -1.0349    2.8193    0.0000 C   0  0
   -1.5830    2.2021    0.0000 C   0  0
   -1.3184    1.4167    0.0000 C   0  0
   -0.5121    1.2549    0.0000 C   0  0
    2.1550   -2.7962    0.0000 S   0  0
   -1.8633    0.7979    0.0000 C   0  0
   -2.6717    0.9604    0.0000 C   0  0
   -3.2166    0.3417    0.0000 C   0  0
   -4.0249    0.5042    0.0000 N   0  0
   -4.5699   -0.1146    0.0000 C   0  0
   -4.2884    1.2854    0.0000 C   0  0
   -1.9787   -2.2505    0.0000 Cl  0  0
  3  5  2  0
 14 15  2  0
 15 10  1  0
  5  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  6  4  2  0
 18 19  1  0
 11  9  1  0
 19 20  2  0
  8  9  1  0
 20 21  1  0
  4  1  1  0
 21 22  2  0
 22 17  1  0
  8 23  2  0
 10 11  2  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  2  0
 27 28  1  0
  6 10  1  0
 27 29  1  0
 13 14  1  0
  2 30  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00090>
7.55284196865778

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.1122  -11.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8287  -11.2227    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8258  -10.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1104   -9.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1051   -9.1609    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8200   -8.7469    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8179   -7.9226    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1016   -7.5115    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3861   -7.9305    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -8.7534    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6104  -11.4780    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3974  -11.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3971  -10.3952    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6090  -10.1410    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1249  -10.8127    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3517   -9.3572    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0981   -6.6865    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8108   -6.2709    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5270   -6.6803    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8072   -5.4459    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2397   -6.2647    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9525   -6.6779    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6647   -6.2630    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6616   -5.4371    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9403   -5.0279    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2311   -5.4451    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9338   -4.2029    0.0000 Cl  0  0  0  0  0  0           0  0  0
   11.3737   -5.0206    0.0000 C   0  0  0  0  0  0           0  0  0
  6  7  1  0     0  0
 11 12  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 11  1  0     0  0
 14 16  1  0     0  0
  7  8  2  0     0  0
  8 17  1  0     0  0
  3  4  2  0     0  0
 17 18  1  0     0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4 13  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
  4  5  1  0     0  0
 22 23  1  0     0  0
 12 13  2  0     0  0
 23 24  2  0     0  0
  1  2  2  0     0  0
 24 25  1  0     0  0
 12  1  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  2  0     0  0
 25 27  1  0     0  0
  2  3  1  0     0  0
 24 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00090>
7.43179827593301

$$$$
