
          11290715552D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.1830    1.8203    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1842    0.9929    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4693    0.5801    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4711    2.2331    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0445    0.7393    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7558    1.8239    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7497    0.9908    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0346    2.0872    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5296    1.4150    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3219    1.6780    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3166    2.5128    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5210    2.7656    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9924    1.1973    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9954    0.3760    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7816    0.1260    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2624    0.7965    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7731    1.4608    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0873    0.8018    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5044    0.0900    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3293    0.0953    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7464   -0.6165    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7372    0.8124    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3385   -1.3336    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5163   -1.3367    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1085   -2.0529    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5257   -2.7656    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3548   -2.7576    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7589   -2.0409    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2835   -2.0578    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8976    2.2326    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6119    1.8200    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3267    2.2332    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0389    1.8240    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0429    0.9987    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.3286    0.5841    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6101    0.9950    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7589    0.5887    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0965   -0.6271    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
  6  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  6  7  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
 25 29  1  0     0  0
 13 14  2  0     0  0
  1 30  1  0     0  0
  3  7  2  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
  5  9  1  0     0  0
  8  6  1  0     0  0
  7  5  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 31 36  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 16 17  1  0     0  0
 34 37  1  0     0  0
 17 13  1  0     0  0
 19 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.29242982390206

><pIC50 value against TTDS00270>
7.01772876696043

$$$$

          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 TTDS00270>
7.30102999566398

$$$$

          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 TTDS00270>
5.51970553999699

$$$$

  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 TTDS00270>
6.74472749489669

$$$$

  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 TTDS00270>
7.76955107862173

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
   -5.0109  -11.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0123  -12.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2993  -12.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3012  -11.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831  -11.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795  -12.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636  -12.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469  -12.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506  -11.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8710  -11.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7257  -11.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611  -13.6038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4313  -12.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180  -12.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4391  -11.9436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0058  -12.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068  -12.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047  -11.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0159  -11.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257  -11.5386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174  -11.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223  -12.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3051  -10.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
  8 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
  8 15  1  1  0  0  0 
  5  4  2  0  0  0  0 
 14 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 14  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 17 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.21467016498923

><pIC50 value against TTDS00270>
5.49485002168009

$$$$

          05080814032D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    7.1823    0.6663    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1811   -0.1606    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8955   -0.5732    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8937    1.0789    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6088    0.6699    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6091   -0.1606    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3990   -0.4171    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3986    0.9268    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8884    0.2513    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6823    0.5082    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6832    1.3428    0.0000 N   0  0  0  0  0  0           0  0  0
    9.8899    1.6014    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3511    0.0237    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3503   -0.8009    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1342   -1.0565    0.0000 S   0  0  0  0  0  0           0  0  0
   12.6196   -0.3899    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1356    0.2777    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8957   -1.3978    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1818   -1.8102    0.0000 S   0  0  3  0  0  0           0  0  0
    6.4633   -2.2155    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5906   -2.5264    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7733   -1.0940    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7534   -1.7961    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 19 22  2  0     0  0
 20 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.50863830616573

><pIC50 value against TTDS00270>
5.35753547975788

$$$$

          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 TTDS00270>
7.04095860767891

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    0.8414   -9.6777    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5578   -9.2644    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5550   -8.4338    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8396   -8.0247    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8343   -7.2026    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5492   -6.7885    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5471   -5.9643    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8308   -5.5531    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1152   -5.9722    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1208   -6.7950    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6605   -9.5197    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1266   -9.2648    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1263   -8.4369    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6619   -8.1827    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1460   -8.8543    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9191   -7.3988    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8273   -4.7281    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5399   -4.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2562   -4.7220    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5364   -3.4876    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9689   -4.3064    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6817   -4.7195    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3938   -4.3047    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3907   -3.4788    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6695   -3.0696    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9602   -3.4868    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1099   -4.7144    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1131   -5.5394    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
 23 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

  CDK    9/16/09,9:52

 29 33  0  0  0  0  0  0  0  0999 V2000
   -2.8661  -25.6984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674  -26.5260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544  -26.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1564  -25.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382  -25.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372  -26.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213  -26.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0059  -26.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110  -25.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7275  -25.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985  -25.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159  -25.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1272  -25.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1223  -24.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002  -24.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918  -24.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264  -24.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8440  -25.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490  -26.4962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560  -25.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730  -25.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6898  -26.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981  -25.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522  -27.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8680  -28.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676  -28.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522  -29.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358  -28.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397  -28.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 23 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  3  6  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  3 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.20121128604875

><pIC50 value against TTDS00270>
6.82681373158773

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    8.2444    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2432   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9554   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9534    0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6708    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6712   -0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4526   -0.6671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4509    0.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    1.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7397    1.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2993    2.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6429    2.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8165    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2156   -0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0405   -0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647   -0.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0584    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2888   -0.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6913   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4414   -1.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0182   -2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7909   -1.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9668   -1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7539    2.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8567    2.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5280    0.8240    0.0000 F   0  0  0  0  0  0  0  0  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 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.08618614761628

><pIC50 value against TTDS00270>
5.4600461583436

$$$$

  SciTegic01161211232D

 30 33  0  0  0  0            999 V2000
   12.2416    0.5822    0.0000 C   0  0
   12.2404   -0.2455    0.0000 C   0  0
   12.9533   -0.6584    0.0000 C   0  0
   13.6728   -0.2450    0.0000 C   0  0
   13.6696    0.5861    0.0000 C   0  0
   12.9514    0.9950    0.0000 C   0  0
   12.9475    1.8201    0.0000 N   0  0
   13.6602    2.2360    0.0000 C   0  0
   13.6563    3.0610    0.0000 O   0  0
   14.3765    1.8267    0.0000 N   0  0
   15.0892    2.2427    0.0000 C   0  0
   15.8027    1.8324    0.0000 C   0  0
   16.5148    2.2476    0.0000 C   0  0
   16.5114    3.0736    0.0000 C   0  0
   15.7899    3.4826    0.0000 C   0  0
   15.0808    3.0650    0.0000 C   0  0
   12.9520   -1.4801    0.0000 C   0  0
   13.6181   -2.6370    0.0000 S   0  0
   13.7053   -1.8166    0.0000 C   0  0
   12.8108   -2.8076    0.0000 C   0  0
   12.4039   -2.0944    0.0000 C   0  0
   11.5848   -2.0911    0.0000 C   0  0
   11.1715   -2.8002    0.0000 N   0  0
   11.5833   -3.5142    0.0000 C   0  0
   12.4011   -3.5139    0.0000 N   0  0
   11.1752   -1.3749    0.0000 N   0  0
   14.4203   -1.4050    0.0000 C   0  0
   17.2311    1.8380    0.0000 C   0  0
   15.1344   -1.8185    0.0000 C   0  0
   15.8495   -1.4068    0.0000 C   0  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
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDS00270>
7.09

$$$$

  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
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    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
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 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 TTDS00270>
6.53760200210104

$$$$

  Mrv0541 04051115152D          

 40 46  0  0  0  0            999 V2000
    1.6387   -0.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -0.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7383    0.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3789    1.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2793   -0.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.3396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -1.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -2.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6173   -3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1532   -2.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575   -1.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322    0.8795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4784    2.2141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3509    1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771    1.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -0.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603    0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7938   -3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643   -3.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -3.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -4.4588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044   -4.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6639   -4.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7156   -4.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
 17  4  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
 13  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 34  1  0  0  0  0
 13 12  1  0  0  0  0
 15 14  1  0  0  0  0
 18 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 17 16  1  0  0  0  0
 26 16  1  0  0  0  0
 17 25  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 22  2  0  0  0  0
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 27 33  1  0  0  0  0
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 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 35 34  1  0  0  0  0
 39 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 40 37  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.29242982390206

><pIC50 value against TTDS00270>
6.2518119729938

$$$$

          11280715062D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    6.2042   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.7542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -7.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7792   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6292   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -6.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -7.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042    0.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -3.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.5792    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 19  2  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 20  2  0     0  0
 18 22  2  0     0  0
 19 23  1  0     0  0
 20  9  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
 23 13  2  0     0  0
 24 14  1  0     0  0
 25 15  2  0     0  0
 26 25  1  0     0  0
  4  3  1  0     0  0
 26 16  2  0     0  0
 21 12  2  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.61978875828839

><pIC50 value against TTDS00270>
5.52287874528034

$$$$

  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
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  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 TTDS00270>
7.45593195564972

$$$$

  SciTegic01161211262D

 31 34  0  0  0  0            999 V2000
   11.3390  -18.4869    0.0000 C   0  0
   11.3377  -19.3146    0.0000 C   0  0
   12.0508  -19.7276    0.0000 C   0  0
   12.7702  -19.3141    0.0000 C   0  0
   12.7671  -18.4829    0.0000 C   0  0
   12.0488  -18.0741    0.0000 C   0  0
   12.0450  -17.2490    0.0000 N   0  0
   12.7576  -16.8330    0.0000 C   0  0
   12.7537  -16.0079    0.0000 O   0  0
   13.4741  -17.2423    0.0000 N   0  0
   14.1867  -16.8264    0.0000 C   0  0
   14.9003  -17.2366    0.0000 C   0  0
   15.6124  -16.8214    0.0000 C   0  0
   15.6090  -15.9955    0.0000 C   0  0
   14.8875  -15.5865    0.0000 C   0  0
   14.1783  -16.0040    0.0000 C   0  0
   12.0495  -20.5492    0.0000 C   0  0
   12.7155  -21.7062    0.0000 S   0  0
   12.8028  -20.8858    0.0000 C   0  0
   11.9082  -21.8767    0.0000 C   0  0
   11.5014  -21.1636    0.0000 C   0  0
   10.6822  -21.1603    0.0000 C   0  0
   10.2689  -21.8695    0.0000 N   0  0
   10.6807  -22.5833    0.0000 C   0  0
   11.4986  -22.5831    0.0000 N   0  0
   10.2726  -20.4440    0.0000 N   0  0
   13.5179  -20.4742    0.0000 C   0  0
   16.3287  -17.2309    0.0000 C   0  0
   16.3321  -18.0560    0.0000 F   0  0
   17.0415  -16.8154    0.0000 F   0  0
   17.0384  -17.6435    0.0000 F   0  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
 19 27  1  0
  1  2  2  0
 13 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
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00270>
6.85387196432176

$$$$

  SciTegic02211115552D

 33 37  0  0  0  0            999 V2000
   -3.7681  -22.2458    0.0000 C   0  0
   -3.7693  -23.0732    0.0000 C   0  0
   -3.0544  -23.4860    0.0000 C   0  0
   -3.0562  -21.8330    0.0000 C   0  0
   -2.3409  -22.2422    0.0000 C   0  0
   -2.3406  -23.0732    0.0000 C   0  0
   -1.5501  -23.3298    0.0000 N   0  0
   -1.0618  -22.6573    0.0000 C   0  0
   -1.5510  -21.9858    0.0000 C   0  0
   -0.2368  -22.6570    0.0000 O   0  0
   -1.1574  -21.2607    0.0000 C   0  0
   -0.3327  -21.2390    0.0000 C   0  0
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    0.1320  -20.5595    0.0000 C   0  0
   -0.1456  -19.7826    0.0000 C   0  0
    0.9244  -20.7917    0.0000 C   0  0
    0.9456  -21.6167    0.0000 C   0  0
    1.6667  -22.0085    0.0000 C   0  0
    2.3712  -21.5799    0.0000 C   0  0
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    1.6241  -20.3586    0.0000 C   0  0
    1.6017  -19.5339    0.0000 O   0  0
   -4.4827  -21.8335    0.0000 F   0  0
    3.0539  -20.3249    0.0000 C   0  0
    3.7784  -20.7195    0.0000 C   0  0  1  0  0  0
    4.4824  -20.2895    0.0000 C   0  0
    3.7988  -21.5443    0.0000 O   0  0
    5.2069  -20.6841    0.0000 N   0  0
    5.2224  -21.5091    0.0000 C   0  0
    5.9427  -21.9038    0.0000 C   0  0
    6.6493  -21.4771    0.0000 O   0  0
    6.6308  -20.6514    0.0000 C   0  0
    5.9058  -20.2522    0.0000 C   0  0
 14 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
  1 23  1  0
  9 11  2  0
 20 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 13 17  1  0
 25 27  1  1
  2  3  1  0
 26 28  1  0
 28 29  1  0
  3  6  2  0
 12 13  1  0
 16 14  1  0
 14 12  2  0
  1  2  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00270>
9

$$$$

  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 TTDS00270>
6.07058107428571

$$$$

          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 TTDS00270>
6.94309514866353

$$$$

          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 TTDS00270>
7.2518119729938

$$$$

  CDK    9/16/09,9:47

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.4868   -9.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969  -10.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4812  -10.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515  -10.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435  -10.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6658   -9.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7220  -10.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186  -10.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023  -10.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0143   -9.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8272  -10.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427  -11.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668  -11.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719  -10.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0466  -10.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239  -10.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873  -12.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922  -12.8932    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003  -11.7705    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793  -12.6092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046   -8.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975   -7.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -8.6770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -7.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7389   -7.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -6.5412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9820   -6.5469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3889   -7.2696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9694   -7.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.45222529461218

><pIC50 value against TTDS00270>
7.43179827593301

$$$$

  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 TTDS00270>
5.85387196432176

$$$$

  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 TTDS00270>
8.04575749056067

$$$$

          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 TTDS00270>
6.46980030179692

$$$$

          05080814032D 1   1.00000     0.00000     0

 22 25  0     0  0            999 V2000
    8.7731  -15.4876    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7720  -16.3146    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4864  -16.7272    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4846  -15.0751    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1996  -15.4840    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1998  -16.3146    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9899  -16.5711    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9895  -15.2272    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4792  -15.9027    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2731  -15.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2740  -14.8112    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4806  -14.5526    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9420  -16.1303    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9411  -16.9549    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7251  -17.2105    0.0000 S   0  0  0  0  0  0           0  0  0
   14.2105  -16.5439    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7265  -15.8763    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4866  -17.5517    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7727  -17.9642    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0585  -17.5521    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3444  -17.9646    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6302  -17.5525    0.0000 O   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 20 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35654732351381

><pIC50 value against TTDS00270>
5.77728352885242

$$$$

          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 TTDS00270>
7.55284196865778

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   -5.1714  -20.1434    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1728  -20.9709    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4598  -21.3838    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4617  -19.7306    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7437  -20.1393    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7431  -20.9663    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9564  -21.2214    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9573  -19.8834    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4764  -20.5508    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6930  -20.2997    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6897  -19.4770    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4711  -19.2197    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0275  -20.7873    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0331  -21.6085    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2495  -21.8665    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2381  -21.2009    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2442  -20.5317    0.0000 S   0  0  0  0  0  0           0  0  0
    1.0631  -21.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8878  -21.3824    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.5993  -20.9618    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.6087  -20.1441    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3231  -19.7243    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.0321  -20.1334    0.0000 N   0  0  3  0  0  0           0  0  0
   -8.0373  -20.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3215  -21.3725    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.7490  -19.7184    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4728  -21.9203    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2977  -21.9235    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7075  -22.6396    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7130  -21.2106    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5325  -22.6428    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9406  -23.3594    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7648  -23.3629    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1809  -22.6496    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7668  -21.9312    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9439  -21.9311    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1741  -24.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5778  -24.7862    0.0000 F   0  0  0  0  0  0           0  0  0
    5.8905  -23.6700    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4633  -24.4979    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 37 38  1  0     0  0
  8  9  2  0     0  0
 37 39  1  0     0  0
 16 18  1  0     0  0
 37 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.46852108295774

><pIC50 value against TTDS00270>
7.76955107862173

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   10.7136   -8.3660    0.0000 C   0  0
   10.7256   -9.1906    0.0000 C   0  0
   11.4439   -9.5891    0.0000 C   0  0
   12.1514   -9.1648    0.0000 C   0  0
   12.1374   -8.3434    0.0000 C   0  0
   11.4166   -7.9410    0.0000 C   0  0
    6.4693   -6.9036    0.0000 C   0  0
    6.4666   -6.0729    0.0000 C   0  0
    5.7485   -5.6589    0.0000 C   0  0
    5.0381   -6.0717    0.0000 C   0  0
    7.1846   -5.6601    0.0000 C   0  0
    7.9043   -6.0704    0.0000 S   0  0
    8.5195   -5.5143    0.0000 C   0  0
    8.1777   -4.7673    0.0000 N   0  0
    7.3590   -4.8486    0.0000 C   0  0
    9.2460   -5.9209    0.0000 N   0  0
    9.2584   -6.7448    0.0000 C   0  0
    9.9792   -7.1441    0.0000 C   0  0  2  0  0  0
    9.9937   -7.9659    0.0000 C   0  0
   10.6854   -6.7189    0.0000 N   0  0
    5.5751   -8.1260    0.0000 C   0  0
    5.7516   -7.3142    0.0000 C   0  0
    5.0387   -6.9017    0.0000 C   0  0
    4.4207   -7.4627    0.0000 N   0  0
    4.7583   -8.2074    0.0000 C   0  0
   12.8736   -9.5657    0.0000 C   0  0
   12.8875  -10.3916    0.0000 F   0  0
   13.5819   -9.1407    0.0000 F   0  0
   13.5867   -9.9784    0.0000 F   0  0
    4.3458   -8.9231    0.0000 O   0  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19  1  1  0
  4  5  1  0
 18 20  1  1
 22 23  1  0
  9 10  1  0
 10 23  2  0
  2  3  1  0
  8 11  1  0
 12 13  1  0
 21 22  1  0
 23 24  1  0
 24 25  1  0
 25 21  1  0
  5  6  2  0
  4 26  1  0
  6  1  1  0
 26 27  1  0
  1  2  2  0
 26 28  1  0
 22  7  2  0
 26 29  1  0
 11 12  1  0
 25 30  2  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00270>
6.95860731484177

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   12.5751   -8.7495    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5738   -9.5772    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2868   -9.9901    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2848   -8.3368    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0030   -8.7456    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0036   -9.5726    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7903   -9.8276    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7893   -8.4896    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2702   -9.1570    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0538   -8.9060    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0570   -8.0832    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2756   -7.8260    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7193   -9.3935    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7136  -10.2146    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4972  -10.4728    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9848   -9.8072    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5025   -9.1379    0.0000 S   0  0  0  0  0  0           0  0  0
   18.8098   -9.8104    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8588   -9.9887    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1473   -9.5680    0.0000 N   0  0  3  0  0  0           0  0  0
   11.1463   -8.7503    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4308   -8.3304    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7190   -8.7395    0.0000 N   0  0  3  0  0  0           0  0  0
    9.7150   -9.5645    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4291   -9.9788    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0058   -8.3246    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2195  -10.5265    0.0000 N   0  0  0  0  0  0           0  0  0
   20.0445  -10.5298    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4542  -11.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   20.4598   -9.8169    0.0000 O   0  0  0  0  0  0           0  0  0
   21.2792  -11.2491    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6873  -11.9657    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5116  -11.9692    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9277  -11.2559    0.0000 C   0  0  0  0  0  0           0  0  0
   22.5135  -10.5374    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6907  -10.5374    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2712  -12.6781    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 32 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.35261702988538

><pIC50 value against TTDS00270>
5.85792353892672

$$$$

  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 TTDS00270>
7.57

$$$$

  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 TTDS00270>
5.88605664769316

$$$$

  SciTegic01181116592D

 39 44  0  0  0  0            999 V2000
    1.5132  -21.8546    0.0000 N   0  0
    0.6927  -21.7683    0.0000 N   0  0
    0.3571  -22.5220    0.0000 C   0  0
    1.6846  -22.6615    0.0000 C   0  0
    0.9702  -23.0740    0.0000 C   0  0
    1.1417  -23.8810    0.0000 S   0  0
    1.9621  -23.9672    0.0000 C   0  0
    2.2978  -23.2136    0.0000 C   0  0
    2.3747  -24.6817    0.0000 C   0  0
    1.9621  -25.3962    0.0000 O   0  0
    3.1996  -24.6817    0.0000 N   0  0
    3.6121  -25.3962    0.0000 C   0  0  1  0  0  0
   -0.4498  -22.6934    0.0000 N   0  0
   -0.6634  -23.4903    0.0000 C   0  0
   -1.4603  -23.7039    0.0000 C   0  0
   -0.0800  -24.0737    0.0000 O   0  0
   -2.0436  -23.1205    0.0000 C   0  0
   -2.8404  -23.3340    0.0000 C   0  0
   -3.0540  -24.1309    0.0000 C   0  0
   -2.4706  -24.7142    0.0000 C   0  0
   -1.6738  -24.5008    0.0000 C   0  0
   -3.8509  -24.3444    0.0000 N   0  0
   -4.4342  -23.7611    0.0000 C   0  0
   -5.2311  -23.9745    0.0000 C   0  0
   -5.4447  -24.7714    0.0000 O   0  0
   -4.8613  -25.3548    0.0000 C   0  0
   -4.0644  -25.1413    0.0000 C   0  0
    3.1996  -26.1106    0.0000 C   0  0
    4.4370  -25.3962    0.0000 C   0  0
    3.6121  -26.8251    0.0000 C   0  0
    3.1996  -27.5396    0.0000 C   0  0
    2.3746  -27.5396    0.0000 C   0  0
    1.9621  -26.8251    0.0000 C   0  0
    2.3746  -26.1106    0.0000 C   0  0
    4.8506  -24.6799    0.0000 N   0  0
    5.6719  -24.5921    0.0000 C   0  0
    5.8439  -23.7831    0.0000 C   0  0
    5.1276  -23.3695    0.0000 C   0  0
    4.5130  -23.9230    0.0000 C   0  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  4  1  0
  9 10  2  0
  9 11  1  0
  7  9  1  0
 11 12  1  0
  3 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 15  1  0
 22 23  1  0
 22 27  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 19 22  1  0
 12 28  1  0
 12 29  1  6
 28 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 28  1  0
 29 35  1  0
 35 36  1  0
  4  1  1  0
  1  2  1  0
  2  3  2  0
  3  5  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 35  1  0
M  END

><pIC50 value against TTDS00008>
6.79048498545737

><pIC50 value against TTDS00270>
7.45593195564972

$$$$

          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 TTDS00270>
6.20830935097988

$$$$

  CDK    9/16/09,9:47

 30 32  0  0  0  0  0  0  0  0999 V2000
   10.0535  -19.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6434  -19.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0591  -20.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8889  -20.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2969  -19.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8746  -19.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8184  -19.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218  -19.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5427  -20.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5260  -19.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676  -20.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7831  -21.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6072  -21.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0122  -20.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5870  -19.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7642  -19.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0276  -21.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4325  -22.5460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7407  -21.4233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.3196  -22.2620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6357  -18.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0428  -17.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8107  -18.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928  -17.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8013  -16.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3842  -16.1940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5583  -16.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1514  -16.9223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5710  -17.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1395  -15.4889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.68824613894425

><pIC50 value against TTDS00270>
8.30102999566398

$$$$

  SciTegic01161211262D

 29 32  0  0  0  0            999 V2000
   10.3941  -10.8361    0.0000 C   0  0
   10.3929  -11.6645    0.0000 C   0  0
   11.1065  -12.0779    0.0000 C   0  0
   11.8266  -11.6640    0.0000 C   0  0
   11.8234  -10.8321    0.0000 C   0  0
   11.1045  -10.4230    0.0000 C   0  0
   11.1007   -9.5972    0.0000 N   0  0
   11.8139   -9.1809    0.0000 C   0  0
   11.8101   -8.3551    0.0000 O   0  0
   12.5309   -9.5905    0.0000 N   0  0
   13.2442   -9.1743    0.0000 C   0  0
   13.9583   -9.5847    0.0000 C   0  0
   14.6710   -9.1692    0.0000 C   0  0
   14.6676   -8.3427    0.0000 C   0  0
   13.9456   -7.9333    0.0000 C   0  0
   13.2358   -8.3511    0.0000 C   0  0
   11.1052  -12.9001    0.0000 C   0  0
   11.7719  -14.0581    0.0000 S   0  0
   11.8591  -13.2370    0.0000 C   0  0
   10.9638  -14.2288    0.0000 C   0  0
   10.5566  -13.5151    0.0000 C   0  0
    9.7368  -13.5118    0.0000 C   0  0
    9.3231  -14.2215    0.0000 N   0  0
    9.7353  -14.9360    0.0000 C   0  0
   10.5538  -14.9357    0.0000 N   0  0
    9.3269  -12.7949    0.0000 N   0  0
   12.5748  -12.8250    0.0000 C   0  0
   15.3879   -9.5791    0.0000 Cl  0  0
   13.9388   -7.1075    0.0000 Cl  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
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 15 29  1  0
M  END

><pIC50 value against TTDS00008>
6.8

><pIC50 value against TTDS00270>
6.76

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -2.7745  -14.6895    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7757  -15.5171    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0628  -15.9300    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0648  -14.2767    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3466  -14.6855    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3461  -15.5125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5593  -15.7676    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5602  -14.4295    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0793  -15.0969    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7041  -14.8459    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7074  -14.0231    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0740  -13.7659    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3696  -15.3334    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3640  -16.1545    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1475  -16.4127    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6352  -15.7471    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1528  -15.0779    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4601  -15.7503    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4908  -15.9286    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2023  -15.5080    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2033  -14.6902    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9187  -14.2704    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6307  -14.6795    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.6346  -15.5045    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9204  -15.9187    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3437  -14.2645    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8699  -16.4664    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6949  -16.4697    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1045  -17.1857    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1101  -15.7568    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9295  -17.1890    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3377  -17.9056    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1620  -17.9092    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5780  -17.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1639  -16.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3410  -16.4773    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4030  -17.1979    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.98296666070122

><pIC50 value against TTDS00270>
7.61978875828839

$$$$

  SciTegic01161211253D

 34 37  0  0  0  0            999 V2000
   -4.7848  -23.9708    0.0000 C   0  0
   -4.7859  -24.7982    0.0000 C   0  0
   -4.0711  -25.2110    0.0000 C   0  0
   -4.0729  -23.5580    0.0000 C   0  0
   -3.3575  -23.9672    0.0000 C   0  0
   -3.3573  -24.7982    0.0000 C   0  0
   -2.5668  -25.0548    0.0000 N   0  0
   -2.0785  -24.3823    0.0000 C   0  0
   -2.5672  -23.7102    0.0000 N   0  0
   -1.2535  -24.3820    0.0000 O   0  0
   -4.0754  -22.7330    0.0000 O   0  0
   -3.3621  -22.3184    0.0000 C   0  0
   -2.6450  -22.7332    0.0000 C   0  0
   -1.9322  -22.3193    0.0000 C   0  0
   -1.9342  -21.4934    0.0000 C   0  0
   -2.6550  -21.0832    0.0000 C   0  0
   -3.3648  -21.4995    0.0000 C   0  0
   -1.2167  -22.7300    0.0000 N   0  0
   -0.5033  -22.3157    0.0000 C   0  0
    0.2122  -22.7264    0.0000 C   0  0
   -0.5053  -21.4907    0.0000 O   0  0
    0.2118  -23.5511    0.0000 C   0  0
    0.9264  -23.9617    0.0000 C   0  0
    1.6409  -23.5474    0.0000 C   0  0
    1.6361  -22.7181    0.0000 C   0  0
    0.9209  -22.3112    0.0000 C   0  0
    2.3481  -22.3013    0.0000 O   0  0
    3.0651  -22.7095    0.0000 C   0  0
    3.7770  -22.2927    0.0000 F   0  0
    3.0700  -23.5345    0.0000 F   0  0
    3.7750  -23.1208    0.0000 F   0  0
   -1.2215  -21.0778    0.0000 F   0  0
   -4.0813  -21.0906    0.0000 F   0  0
   -2.6603  -20.2582    0.0000 F   0  0
  6  7  1  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  2  0
 20 22  2  0
  5  6  1  0
 22 23  1  0
  4 11  1  0
 23 24  2  0
 24 25  1  0
 11 12  1  0
 25 26  2  0
 26 20  1  0
  2  3  1  0
 25 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  1  2  2  0
 28 31  1  0
 14 15  2  0
 15 32  1  0
  5  4  2  0
 17 33  1  0
 15 16  1  0
 16 34  1  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00270>
6.66554624884907

$$$$

          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 TTDS00270>
5.58004425151024

$$$$

  SciTegic02211115552D

 30 33  0  0  0  0            999 V2000
   18.8819   -8.5375    0.0000 C   0  0
   18.8807   -9.3648    0.0000 C   0  0
   19.5956   -9.7777    0.0000 C   0  0
   19.5938   -8.1247    0.0000 C   0  0
   20.3091   -8.5338    0.0000 C   0  0
   20.3094   -9.3649    0.0000 C   0  0
   21.0999   -9.6215    0.0000 N   0  0
   21.5882   -8.9490    0.0000 C   0  0
   21.0990   -8.2775    0.0000 C   0  0
   22.4132   -8.9487    0.0000 O   0  0
   21.4926   -7.5524    0.0000 C   0  0
   22.3173   -7.5307    0.0000 C   0  0
   22.8193   -8.1845    0.0000 N   0  0
   22.7820   -6.8511    0.0000 C   0  0
   22.5044   -6.0742    0.0000 C   0  0
   23.5744   -7.0834    0.0000 C   0  0
   23.5956   -7.9083    0.0000 C   0  0
   24.3167   -8.3002    0.0000 C   0  0
   25.0212   -7.8716    0.0000 C   0  0
   24.9999   -7.0466    0.0000 N   0  0
   24.2741   -6.6503    0.0000 C   0  0
   24.2517   -5.8256    0.0000 O   0  0
   25.7039   -6.6165    0.0000 C   0  0
   26.4284   -7.0112    0.0000 C   0  0
   27.1324   -6.5811    0.0000 N   0  0
   27.8569   -6.9758    0.0000 C   0  0
   27.1120   -5.7564    0.0000 C   0  0
   27.8160   -5.3263    0.0000 C   0  0
   28.5609   -6.5457    0.0000 C   0  0
   18.1673   -8.1251    0.0000 Br  0  0
 16 14  1  0
 14 12  2  0
  1  2  2  0
 14 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 20 23  1  0
  9 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 13 17  1  0
 25 27  1  0
  2  3  1  0
 27 28  1  0
  3  6  2  0
 26 29  1  0
 12 13  1  0
  1 30  1  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   17.5478    2.8508    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5466    2.0232    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2595    1.6104    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2576    3.2637    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9757    2.8548    0.0000 C   0  0  0  0  0  0           0  0  0
   18.9763    2.0278    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7630    1.7727    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7621    3.1109    0.0000 C   0  0  0  0  0  0           0  0  0
   20.2430    2.4434    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0265    2.6945    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0298    3.5172    0.0000 N   0  0  0  0  0  0           0  0  0
   20.2483    3.7744    0.0000 N   0  0  0  0  0  0           0  0  0
   21.6919    2.2069    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6863    1.3858    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4699    1.1277    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9575    1.7932    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4751    2.4626    0.0000 S   0  0  0  0  0  0           0  0  0
   16.8331    3.2628    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1191    2.8502    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4036    3.2699    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6917    2.8609    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6878    2.0359    0.0000 N   0  0  3  0  0  0           0  0  0
   15.4020    1.6216    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1200    2.0323    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9719    1.6258    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7825    1.7900    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1922    1.0739    0.0000 N   0  0  0  0  0  0           0  0  0
   25.0172    1.0707    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4269    0.3546    0.0000 N   0  0  0  0  0  0           0  0  0
   25.4325    1.7835    0.0000 O   0  0  0  0  0  0           0  0  0
   25.0116   -0.3582    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1862   -0.3517    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7710   -1.0637    0.0000 C   0  0  0  0  0  0           0  0  0
   24.1808   -1.7808    0.0000 C   0  0  0  0  0  0           0  0  0
   25.0100   -1.7813    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4215   -1.0688    0.0000 C   0  0  0  0  0  0           0  0  0
   25.4222   -2.4960    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
  1 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 10 11  2  0     0  0
 22 25  1  0     0  0
 11 12  1  0     0  0
 16 26  1  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDS00270>
7.16115090926274

$$$$

          11280715532D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   -2.5453   -9.5562    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5466  -10.3837    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8336  -10.7966    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8356   -9.1433    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1175   -9.5521    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1169  -10.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3302  -10.6342    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3311   -9.2961    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1498   -9.9636    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9332   -9.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9365   -8.8898    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1551   -8.6325    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5987  -10.2001    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5931  -11.0213    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3768  -11.2793    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8644  -10.6137    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3820   -9.9445    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6894  -10.6170    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2616  -10.7952    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9732  -10.3746    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9742   -9.5568    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6896   -9.1371    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4015   -9.5462    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4054  -10.3710    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6912  -10.7853    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1145   -9.1311    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0990  -11.3331    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9240  -11.3363    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3337  -12.0524    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3392  -10.6234    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1587  -12.0556    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5668  -12.7722    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3911  -12.7757    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8072  -12.0624    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3930  -11.3440    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5701  -11.3439    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8004  -13.4921    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6838  -12.0459    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0934  -12.7620    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6782  -13.4748    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0879  -14.1909    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8532  -13.4716    0.0000 C   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  2  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 40 41  1  0     0  0
  2 19  1  0     0  0
 40 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58169870868026

><pIC50 value against TTDS00270>
5.31488553095346

$$$$

          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 TTDS00270>
7.63827216398241

$$$$

  CDK    9/16/09,9:47

 29 31  0  0  0  0  0  0  0  0999 V2000
   -2.3722  -18.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823  -19.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3666  -19.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370  -19.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289  -19.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513  -18.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6073  -19.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039  -19.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168  -19.7865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002  -18.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418  -19.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3572  -20.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815  -20.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5865  -19.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612  -19.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384  -19.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6019  -21.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0067  -21.8952    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3149  -20.7724    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939  -21.6111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7901  -17.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830  -16.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6151  -17.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0329  -16.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6244  -16.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415  -15.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8674  -15.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743  -16.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8549  -16.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.53165266958784

><pIC50 value against TTDS00270>
7.74472749489669

$$$$

          05080814042D 1   1.00000     0.00000     0

 36 39  0     0  0            999 V2000
    5.4595    0.0066    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1652   -0.4145    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4563    0.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1588    1.2807    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8632    0.8539    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8517    2.5452    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1528    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4647   -1.6960    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4660   -2.5436    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1708   -2.9663    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1674   -3.8112    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8713   -4.2337    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5715   -3.8087    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5673   -2.9567    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8672   -2.5380    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7621   -1.2776    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7612   -0.4200    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9797   -0.1559    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4977   -0.8501    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9811   -1.5433    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5556    2.1322    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5566    1.2807    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2604    0.8580    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9680    1.2822    0.0000 C   0  0  3  0  0  0           0  0  0
    8.9672    2.1338    0.0000 C   0  0  3  0  0  0           0  0  0
    8.2587    2.5612    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6622    1.7124    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9758    2.9813    0.0000 F   0  0  0  0  0  0           0  0  0
    9.6677    0.8581    0.0000 F   0  0  0  0  0  0           0  0  0
    8.9600    0.4367    0.0000 F   0  0  0  0  0  0           0  0  0
    3.7168   -2.3487    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3111   -4.2227    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0395   -3.7891    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7791   -4.2031    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0282   -2.9415    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7904   -5.0507    0.0000 C   0  0  0  0  0  0           0  0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 22  2  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  9 10  1  0     0  0
  4  5  2  0     0  0
 10 11  2  0     0  0
  5 22  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 25 27  1  0     0  0
 17  1  1  0     0  0
 25 28  1  0     0  0
 12 13  2  0     0  0
 24 29  1  0     0  0
 21  6  1  0     0  0
 24 30  1  0     0  0
 13 14  1  0     0  0
 20 31  1  0     0  0
  1  3  1  0     0  0
 13 32  1  0     0  0
 14 15  2  0     0  0
 32 33  1  0     0  0
 15 10  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
 33 35  2  0     0  0
  6  7  2  0     0  0
 34 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.36653154442041

><pIC50 value against TTDS00270>
7.92081875395237

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
    2.4712  -19.8693    0.0000 C   0  0
    2.4699  -20.6978    0.0000 C   0  0
    3.1836  -21.1110    0.0000 C   0  0
    3.9036  -20.6972    0.0000 C   0  0
    3.9005  -19.8654    0.0000 C   0  0
    3.1816  -19.4561    0.0000 C   0  0
    3.1777  -18.6303    0.0000 N   0  0
    3.8909  -18.2141    0.0000 C   0  0
    3.8870  -17.3883    0.0000 O   0  0
    4.6080  -18.6237    0.0000 N   0  0
    5.3213  -18.2074    0.0000 C   0  0
    6.0354  -18.6180    0.0000 C   0  0
    6.7481  -18.2024    0.0000 C   0  0
    6.7447  -17.3758    0.0000 C   0  0
    6.0226  -16.9664    0.0000 C   0  0
    5.3128  -17.3844    0.0000 C   0  0
    3.1823  -21.9333    0.0000 C   0  0
    3.8488  -23.0913    0.0000 S   0  0
    3.9361  -22.2702    0.0000 C   0  0
    4.6518  -21.8583    0.0000 C   0  0
    3.0409  -23.2620    0.0000 C   0  0
    2.6337  -22.5482    0.0000 C   0  0
    1.8139  -22.5449    0.0000 C   0  0
    1.4002  -23.2546    0.0000 N   0  0
    1.8123  -23.9692    0.0000 C   0  0
    2.6308  -23.9690    0.0000 N   0  0
    1.4038  -21.8281    0.0000 N   0  0
    7.4574  -16.9586    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 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 14 28  1  0
M  END

><pIC50 value against TTDS00008>
7.02

><pIC50 value against TTDS00270>
7.54

$$$$

          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 TTDS00270>
7.35654732351381

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   11.0778   -0.0045    0.0000 C   0  0
   11.0764   -0.8329    0.0000 C   0  0
   11.7901   -1.2463    0.0000 C   0  0
   12.5101   -0.8324    0.0000 C   0  0
   12.5069   -0.0006    0.0000 C   0  0
   11.7882    0.4086    0.0000 C   0  0
   11.7842    1.2344    0.0000 N   0  0
   12.4975    1.6507    0.0000 C   0  0
   12.4936    2.4765    0.0000 O   0  0
   13.2146    1.2411    0.0000 N   0  0
   13.9277    1.6573    0.0000 C   0  0
   14.6420    1.2468    0.0000 C   0  0
   15.3547    1.6624    0.0000 C   0  0
   15.3513    2.4889    0.0000 C   0  0
   14.6291    2.8983    0.0000 C   0  0
   13.9194    2.4804    0.0000 C   0  0
   11.7887   -2.0685    0.0000 C   0  0
   12.4554   -3.2265    0.0000 S   0  0
   12.5427   -2.4055    0.0000 C   0  0
   13.2584   -1.9935    0.0000 C   0  0
   11.6473   -3.3972    0.0000 C   0  0
   11.2403   -2.6835    0.0000 C   0  0
   10.4204   -2.6802    0.0000 C   0  0
   10.0068   -3.3899    0.0000 N   0  0
   10.4189   -4.1044    0.0000 C   0  0
   11.2374   -4.1042    0.0000 N   0  0
   10.0104   -1.9633    0.0000 N   0  0
   16.0716    1.2524    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 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 13 28  1  0
M  END

><pIC50 value against TTDS00008>
7.55284196865778

><pIC50 value against TTDS00270>
7.66

$$$$

          05080814032D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.7794   -4.3261    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7806   -5.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0662   -5.5655    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0680   -3.9137    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3532   -4.3225    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3529   -5.1529    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4371   -5.4094    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4366   -4.0657    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9264   -4.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7201   -4.4842    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7209   -3.6499    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9278   -3.3914    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3887   -4.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3879   -5.7931    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1718   -6.0487    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6571   -5.3822    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1731   -4.7148    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0660   -6.3900    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7799   -6.8024    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4940   -6.3904    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7797   -7.6268    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4942   -5.5659    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2078   -6.8028    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9219   -6.3907    0.0000 C   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 20 22  2  0     0  0
 20 23  1  0     0  0
  9 10  2  0     0  0
 23 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.30102999566398

><pIC50 value against TTDS00270>
5.95078197732982

$$$$

  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 TTDS00270>
7.46852108295774

$$$$

  SciTegic02211115552D

 31 34  0  0  0  0            999 V2000
   -3.5128   -1.9035    0.0000 C   0  0
   -3.5140   -2.7307    0.0000 C   0  0
   -2.7994   -3.1434    0.0000 C   0  0
   -2.8012   -1.4909    0.0000 C   0  0
   -2.0861   -1.8999    0.0000 C   0  0
   -2.0858   -2.7307    0.0000 C   0  0
   -1.2956   -2.9872    0.0000 N   0  0
   -0.8074   -2.3149    0.0000 C   0  0
   -1.2964   -1.6436    0.0000 C   0  0
    0.0174   -2.3146    0.0000 O   0  0
   -0.9030   -0.9188    0.0000 C   0  0
   -0.0785   -0.8970    0.0000 C   0  0
    0.4233   -1.5507    0.0000 N   0  0
    0.3861   -0.2177    0.0000 C   0  0
    0.1086    0.5589    0.0000 C   0  0
   -4.2272   -1.4913    0.0000 F   0  0
    1.1994   -1.2746    0.0000 C   0  0
    1.1807   -0.4490    0.0000 C   0  0
    1.8172    0.0862    0.0000 C   0  0
    1.8623   -1.7767    0.0000 C   0  0
    2.6299   -0.0740    0.0000 N   0  0
    2.6675   -1.5706    0.0000 C   0  0
    3.0061   -0.8122    0.0000 C   0  0
    1.6113    0.8848    0.0000 O   0  0
    3.0548    0.6332    0.0000 C   0  0
    3.8794    0.6191    0.0000 C   0  0
    4.3040    1.3262    0.0000 N   0  0
    5.1286    1.3120    0.0000 C   0  0
    3.9039    2.0474    0.0000 C   0  0
    4.3285    2.7545    0.0000 C   0  0
    5.5532    2.0191    0.0000 C   0  0
 14 12  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
  1 16  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 19 21  1  0
  8 10  2  0
 20 22  1  0
  5  6  1  0
 21 23  1  0
 22 23  1  0
  9 11  2  0
 19 24  2  0
 21 25  1  0
 11 12  1  0
 25 26  1  0
 13 17  1  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
  3  6  2  0
 27 29  1  0
 12 13  1  0
 29 30  1  0
 18 14  1  0
 28 31  1  0
M  END

><pIC50 value against TTDS00008>
7.85387196432176

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   -2.5958  -25.0752    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5970  -25.9028    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8841  -26.3157    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8860  -24.6624    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1679  -25.0712    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1673  -25.8982    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3806  -26.1533    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3815  -24.8152    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0994  -25.4826    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8829  -25.2315    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8862  -24.4088    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1047  -24.1516    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5483  -25.7191    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5427  -26.5403    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3263  -26.7983    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8139  -26.1328    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3315  -25.4635    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6389  -26.1360    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3121  -26.3142    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0235  -25.8937    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0245  -25.0759    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7400  -24.6561    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4519  -25.0652    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4558  -25.8902    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7416  -26.3044    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1649  -24.6503    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0486  -26.8521    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8736  -26.8553    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2833  -27.5714    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2889  -26.1425    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1083  -27.5746    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5165  -28.2912    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3407  -28.2949    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7567  -27.5814    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3427  -26.8630    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5198  -26.8629    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7500  -29.0111    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6333  -27.5649    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8083  -27.5617    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.34678748622466

><pIC50 value against TTDS00270>
5.65955588515988

$$$$

          11280715482D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    1.2792   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -4.8875    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0292   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -5.0417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1500   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3125    0.4708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3542   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -0.4500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1500   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5667   -2.5667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5375    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542    1.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7750    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -4.9417    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  5  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 19  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18  7  1  0     0  0
 19 22  2  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22 17  1  0     0  0
 23 16  2  0     0  0
 24 20  2  0     0  0
 25 26  1  0     0  0
 26 15  2  0     0  0
 27 25  2  0     0  0
 28 24  1  0     0  0
 29 21  1  0     0  0
  3  4  2  0     0  0
  9  7  1  0     0  0
 23 19  1  0     0  0
 27 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDS00270>
7.55284196865778

$$$$

  SciTegic02211115552D

 32 35  0  0  0  0            999 V2000
    8.5444  -11.1458    0.0000 C   0  0
    8.5432  -11.9732    0.0000 C   0  0
    9.2581  -12.3860    0.0000 C   0  0
    9.2563  -10.7330    0.0000 C   0  0
    9.9716  -11.1422    0.0000 C   0  0
    9.9719  -11.9732    0.0000 C   0  0
   10.7624  -12.2298    0.0000 N   0  0
   11.2507  -11.5573    0.0000 C   0  0
   10.7615  -10.8858    0.0000 C   0  0
   12.0757  -11.5570    0.0000 O   0  0
   11.1551  -10.1607    0.0000 C   0  0
   11.9798  -10.1390    0.0000 C   0  0
   12.4818  -10.7929    0.0000 N   0  0
   12.4445   -9.4595    0.0000 C   0  0
   12.1669   -8.6826    0.0000 C   0  0
    7.8298  -10.7335    0.0000 F   0  0
   14.6330   -9.0686    0.0000 N   0  0
   15.2342   -9.6380    0.0000 C   0  0
   15.2561  -10.4617    0.0000 C   0  0
   13.8094   -9.0899    0.0000 C   0  0
   13.2395   -9.6908    0.0000 C   0  0
   13.2613  -10.5147    0.0000 C   0  0
   13.8624  -11.0846    0.0000 C   0  0
   14.6862  -11.0628    0.0000 C   0  0
   13.4735   -8.3363    0.0000 O   0  0
   15.0549   -8.3596    0.0000 C   0  0
   15.8798   -8.3704    0.0000 C   0  0
   16.3016   -7.6615    0.0000 N   0  0
   17.1266   -7.6723    0.0000 C   0  0
   15.8985   -6.9416    0.0000 C   0  0
   16.3204   -6.2326    0.0000 C   0  0
   17.5484   -6.9633    0.0000 C   0  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
  1 16  1  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
 17 18  1  0
 18 19  1  0
 17 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 19  1  0
 20 25  2  0
 11 12  1  0
 17 26  1  0
 13 22  1  0
 26 27  1  0
  2  3  1  0
 27 28  1  0
  3  6  2  0
 28 29  1  0
 12 13  1  0
 28 30  1  0
 21 14  1  0
 30 31  1  0
 14 12  2  0
 29 32  1  0
M  END

><pIC50 value against TTDS00008>
6.95078197732982

><pIC50 value against TTDS00270>
8.04575749056067

$$$$

          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 TTDS00270>
6.10237290870956

$$$$

  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 TTDS00270>
8.50863830616573

$$$$

          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 TTDS00270>
6.99139982823808

$$$$

  CDK    9/16/09,9:44

 27 30  0  0  0  0  0  0  0  0999 V2000
   -0.8626  -22.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463  -22.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492  -21.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644  -20.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651  -22.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5651  -23.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792  -23.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939  -23.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899  -22.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752  -22.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773  -22.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750  -21.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911  -20.8407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100  -21.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0083  -22.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2916  -22.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2823  -24.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668  -24.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674  -25.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948  -24.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9989  -25.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841  -26.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244  -20.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716  -21.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491  -23.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869  -27.0304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160  -26.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 21 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.36653154442041

><pIC50 value against TTDS00270>
7.85387196432176

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
   -3.1745   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -7.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4635   -7.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -5.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -6.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -7.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -6.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -6.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5032   -5.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3206   -5.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5575   -4.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -4.0556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7761   -4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202   -5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975   -6.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7966   -7.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -7.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457   -6.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -5.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8698   -6.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724   -7.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0223   -8.1257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992   -8.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3720   -8.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521   -8.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -4.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -4.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -5.8562    0.0000 I   0  0  0  0  0  0  0  0  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 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.60397510339141

><pIC50 value against TTDS00270>
5.47755576649368

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3486   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
5.62708799702989

><pIC50 value against TTDS00270>
8.30102999566398

$$$$

          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 TTDS00270>
7.92081875395237

$$$$

  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 TTDS00270>
5.88605664769316

$$$$

  CDK    9/16/09,9:47

 30 32  0  0  0  0  0  0  0  0999 V2000
   -2.5832   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9933   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7478   -2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398   -1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7621   -0.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939   -2.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106   -0.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -2.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465   -2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9707   -2.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3757   -2.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1277   -1.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911   -3.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961   -4.3453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042   -3.2226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -4.0612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010   -0.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5939    0.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -0.1289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2440    0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8353    1.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2526    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0785    2.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4854    1.2786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0658    0.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4973    2.7121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 27 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.32790214206428

><pIC50 value against TTDS00270>
8.15490195998574

$$$$

  Symyx   05101111012D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    1.5956   -3.0824    0.0000 S   0  0  0  0  0  0           0  0  0
    2.3040   -3.0824    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5233   -2.4107    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9498   -1.9907    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3764   -2.4107    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7194    0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7182    0.1310    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3331   -0.2235    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3313    1.1961    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9425    0.8453    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9435    0.1346    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5586   -0.2182    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1729    0.1386    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1684    0.8520    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5529    1.2017    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5604   -0.9266    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9479   -1.2823    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7583   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7581   -1.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1450   -2.4085    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4685   -2.0546    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4644   -1.3457    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0773   -0.9918    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6914   -1.3462    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6889   -2.0582    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0756   -2.4089    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3054   -0.9931    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.9183   -1.3482    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.5323   -0.9951    0.0000 F   0  0  0  0  0  0           0  0  0
   -3.2792   -1.9583    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.5708   -1.9583    0.0000 F   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
  7  8  1  0     0  0
 12 16  1  0     0  0
  8 11  2  0     0  0
 16 17  1  0     0  0
 17  4  1  0     0  0
  3  4  1  0     0  0
  5 18  1  0     0  0
 10  9  2  0     0  0
 18 19  2  0     0  0
  9  6  1  0     0  0
 18 20  1  0     0  0
  4  5  2  0     0  0
 20 21  1  0     0  0
  5  1  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  1  2  1  0     0  0
 23 24  2  0     0  0
 11 12  1  0     0  0
 24 25  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
 12 13  2  0     0  0
 24 27  1  0     0  0
  6  7  2  0     0  0
 27 28  1  0     0  0
 13 14  1  0     0  0
 28 29  1  0     0  0
  2  3  2  0     0  0
 28 30  1  0     0  0
 14 15  2  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.30102999566398

><pIC50 value against TTDS00270>
7.53760200210104

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   12.6372   -9.5110    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3537   -9.0977    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3508   -8.2672    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6354   -7.8580    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6301   -7.0359    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3450   -6.6219    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3429   -5.7976    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6266   -5.3865    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9111   -5.8055    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9167   -6.6284    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1354   -9.3530    0.0000 O   0  0  0  0  0  0           0  0  0
   11.9224   -9.0982    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9221   -8.2702    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1340   -8.0160    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6499   -8.6877    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8767   -7.2322    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6231   -4.5615    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3358   -4.1459    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0520   -4.5553    0.0000 N   0  0  0  0  0  0           0  0  0
   13.3322   -3.3209    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7647   -4.1397    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4775   -4.5529    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1897   -4.1380    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1866   -3.3121    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4653   -2.9029    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7561   -3.3201    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9057   -4.5478    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
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDS00270>
7.95860731484177

$$$$

  SciTegic02211115552D

 30 34  0  0  0  0            999 V2000
    7.0236  -16.5041    0.0000 C   0  0
    7.0224  -17.3315    0.0000 C   0  0
    7.7372  -17.7444    0.0000 C   0  0
    7.7354  -16.0914    0.0000 C   0  0
    8.4508  -16.5005    0.0000 C   0  0
    8.4511  -17.3315    0.0000 C   0  0
    9.2415  -17.5881    0.0000 N   0  0
    9.7299  -16.9156    0.0000 C   0  0
    9.2407  -16.2441    0.0000 C   0  0
   10.5549  -16.9153    0.0000 O   0  0
    9.6342  -15.5191    0.0000 C   0  0
   10.4590  -15.4973    0.0000 C   0  0
   10.9609  -16.1512    0.0000 N   0  0
   10.9237  -14.8178    0.0000 C   0  0
   10.6461  -14.0409    0.0000 C   0  0
   11.7160  -15.0500    0.0000 C   0  0
   11.7373  -15.8750    0.0000 C   0  0
   12.4584  -16.2669    0.0000 C   0  0
   13.1628  -15.8382    0.0000 C   0  0
   13.1416  -15.0133    0.0000 N   0  0
   12.4158  -14.6170    0.0000 C   0  0
   12.3934  -13.7923    0.0000 O   0  0
   13.8456  -14.5832    0.0000 C   0  0
   14.5701  -14.9779    0.0000 C   0  0
   15.2402  -14.4962    0.0000 N   0  0
    6.3090  -16.0918    0.0000 F   0  0
   16.0207  -14.7520    0.0000 C   0  0
   16.5091  -14.0871    0.0000 C   0  0
   16.0277  -13.4171    0.0000 C   0  0
   15.2418  -13.6681    0.0000 C   0  0
 16 14  1  0
 14 12  2  0
  1  2  2  0
 14 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 20 23  1  0
  9 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  1 26  1  0
 25 27  1  0
 13 17  1  0
  2  3  1  0
  3  6  2  0
 12 13  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 25  1  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00270>
8.52287874528034

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   12.1121    2.2137    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1108    1.3862    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8238    0.9733    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8218    2.6266    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5399    2.2178    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5405    1.3908    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3272    1.1357    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3263    2.4738    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8072    1.8063    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5906    2.0574    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5939    2.8801    0.0000 N   0  0  0  0  0  0           0  0  0
   14.8125    3.1374    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2561    1.5698    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2505    0.7487    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0341    0.4906    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5218    1.1562    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0394    1.8254    0.0000 S   0  0  0  0  0  0           0  0  0
   18.3468    1.1529    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3958    0.9747    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6842    1.3953    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6832    2.2131    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9678    2.6328    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2559    2.2237    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2520    1.3989    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9661    0.9846    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5429    2.6388    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7564    0.4368    0.0000 N   0  0  0  0  0  0           0  0  0
   19.5814    0.4336    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9911   -0.2825    0.0000 N   0  0  0  0  0  0           0  0  0
   19.9966    1.1465    0.0000 O   0  0  0  0  0  0           0  0  0
   20.8161   -0.2857    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2242   -1.0023    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0484   -1.0058    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4646   -0.2925    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0504    0.4259    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2275    0.4260    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4578   -1.7221    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4631    1.1403    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.20065945054642

><pIC50 value against TTDS00270>
7.56863623584101

$$$$

  CDK    9/16/09,9:44

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.5652  -10.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641  -11.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789  -11.4735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953  -11.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925  -10.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771   -9.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2746   -8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493   -9.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598   -8.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580  -10.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723   -9.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5728   -8.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2887   -8.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -9.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002   -9.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837  -10.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206   -8.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507  -11.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787  -12.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931  -12.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929  -13.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283  -14.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5830  -14.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081  -14.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631  -14.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0 
 12 13  1  0  0  0  0 
  1  2  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  1  0  0  0  0 
 15 16  1  0  0  0  0 
  1  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
  2 19  2  0  0  0  0 
  4  5  2  0  0  0  0 
  3 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
 10 13  2  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 11  2  0  0  0  0 
 11  8  1  0  0  0  0 
  5  6  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 22  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.85387196432176

><pIC50 value against TTDS00270>
9

$$$$

  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 TTDS00270>
5.63827216398241

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -4.3828    0.3762    0.0000 C   0  0
   -4.3842   -0.4522    0.0000 C   0  0
   -3.6705   -0.8654    0.0000 C   0  0
   -2.9505   -0.4517    0.0000 C   0  0
   -2.9536    0.3802    0.0000 C   0  0
   -3.6724    0.7895    0.0000 C   0  0
   -3.6763    1.6152    0.0000 N   0  0
   -2.9631    2.0314    0.0000 C   0  0
   -2.9670    2.8572    0.0000 O   0  0
   -2.2460    1.6218    0.0000 N   0  0
   -1.5328    2.0382    0.0000 C   0  0
   -0.8186    1.6276    0.0000 C   0  0
   -0.1059    2.0431    0.0000 C   0  0
   -0.1093    2.8698    0.0000 C   0  0
   -0.8314    3.2791    0.0000 C   0  0
   -1.5412    2.8612    0.0000 C   0  0
   -3.6718   -1.6878    0.0000 C   0  0
   -3.0052   -2.8458    0.0000 S   0  0
   -2.9179   -2.0246    0.0000 C   0  0
   -2.2022   -1.6127    0.0000 C   0  0
   -3.8132   -3.0164    0.0000 C   0  0
   -4.2203   -2.3026    0.0000 C   0  0
   -5.0402   -2.2993    0.0000 C   0  0
   -5.4538   -3.0091    0.0000 N   0  0
   -5.0417   -3.7236    0.0000 C   0  0
   -4.2232   -3.7234    0.0000 N   0  0
   -5.4502   -1.5825    0.0000 N   0  0
    0.6034    3.2870    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 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 14 28  1  0
M  END

><pIC50 value against TTDS00008>
7.2839966563652

><pIC50 value against TTDS00270>
7.48148606012211

$$$$

  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 TTDS00270>
7.18708664335714

$$$$

  SciTegic01161211252D

 32 35  0  0  0  0            999 V2000
    4.3069   -0.1100    0.0000 C   0  0
    4.3057   -0.9376    0.0000 C   0  0
    5.0186   -1.3505    0.0000 C   0  0
    5.7381   -0.9371    0.0000 C   0  0
    5.7349   -0.1059    0.0000 C   0  0
    5.0167    0.3028    0.0000 C   0  0
    5.0128    1.1279    0.0000 N   0  0
    5.7254    1.5437    0.0000 C   0  0
    5.7216    2.3687    0.0000 O   0  0
    6.4418    1.1346    0.0000 N   0  0
    7.1544    1.5504    0.0000 C   0  0
    7.8679    1.1402    0.0000 C   0  0
    8.5799    1.5554    0.0000 C   0  0
    8.5765    2.3813    0.0000 C   0  0
    7.8551    2.7903    0.0000 C   0  0
    7.1460    2.3728    0.0000 C   0  0
    5.0173   -2.1720    0.0000 C   0  0
    5.6834   -3.3291    0.0000 S   0  0
    5.7705   -2.5087    0.0000 C   0  0
    4.8761   -3.4996    0.0000 C   0  0
    4.4693   -2.7864    0.0000 C   0  0
    3.6502   -2.7831    0.0000 C   0  0
    3.2369   -3.4922    0.0000 N   0  0
    3.6486   -4.2060    0.0000 C   0  0
    4.4664   -4.2058    0.0000 N   0  0
    3.2406   -2.0670    0.0000 N   0  0
    6.4856   -2.0970    0.0000 C   0  0
    9.2962    1.1458    0.0000 C   0  0
    7.1996   -2.5105    0.0000 C   0  0
    7.9146   -2.0989    0.0000 N   0  0
    8.6286   -2.5123    0.0000 C   0  0
    7.9156   -1.2739    0.0000 C   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
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 30 32  1  0
M  END

><pIC50 value against TTDS00008>
6.64

><pIC50 value against TTDS00270>
6.09151498112135

$$$$

          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 TTDS00270>
7.58502665202918

$$$$

          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 TTDS00270>
6.7

$$$$

          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 TTDS00270>
7.44369749923271

$$$$

  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 TTDS00270>
7.3767507096021

$$$$

  SciTegic01161211232D

 34 38  0  0  0  0            999 V2000
   -4.1764   -8.8084    0.0000 C   0  0
   -4.1777   -9.6367    0.0000 C   0  0
   -3.4640  -10.0501    0.0000 C   0  0
   -2.7440   -9.6363    0.0000 C   0  0
   -2.7471   -8.8043    0.0000 C   0  0
   -3.4660   -8.3952    0.0000 C   0  0
   -3.4698   -7.5694    0.0000 N   0  0
   -2.7567   -7.1532    0.0000 C   0  0
   -2.7606   -6.3274    0.0000 O   0  0
   -2.0396   -7.5627    0.0000 N   0  0
   -1.3263   -7.1465    0.0000 C   0  0
   -0.6122   -7.5571    0.0000 C   0  0
    0.1005   -7.1415    0.0000 C   0  0
    0.0971   -6.3148    0.0000 C   0  0
   -0.6250   -5.9055    0.0000 C   0  0
   -1.3348   -6.3233    0.0000 C   0  0
   -3.4653  -10.8723    0.0000 C   0  0
   -2.7988  -12.0304    0.0000 S   0  0
   -2.7114  -11.2092    0.0000 C   0  0
   -3.6067  -12.2011    0.0000 C   0  0
   -4.0139  -11.4873    0.0000 C   0  0
   -4.8337  -11.4839    0.0000 C   0  0
   -5.2474  -12.1937    0.0000 N   0  0
   -4.8353  -12.9082    0.0000 C   0  0
   -4.0167  -12.9079    0.0000 N   0  0
   -5.2437  -10.7672    0.0000 N   0  0
   -1.9958  -10.7972    0.0000 C   0  0
    0.8174   -7.5514    0.0000 C   0  0
   -1.2812  -11.2111    0.0000 C   0  0
   -1.2839  -12.0349    0.0000 C   0  0
   -0.5701  -12.4487    0.0000 C   0  0
    0.1465  -12.0366    0.0000 N   0  0
    0.1449  -11.2066    0.0000 C   0  0
   -0.5695  -10.7966    0.0000 C   0  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
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  2  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 15 16  2  0
 32 33  1  0
 16 11  1  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDS00008>
7.28

><pIC50 value against TTDS00270>
6.02

$$$$

          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 TTDS00270>
7.74472749489669

$$$$

          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 TTDS00270>
8.15490195998574

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
    3.1915   -8.4872    0.0000 C   0  0
    3.1902   -9.3157    0.0000 C   0  0
    3.9039   -9.7289    0.0000 C   0  0
    4.6239   -9.3151    0.0000 C   0  0
    4.6207   -8.4833    0.0000 C   0  0
    3.9019   -8.0740    0.0000 C   0  0
    3.8979   -7.2482    0.0000 N   0  0
    4.6112   -6.8320    0.0000 C   0  0
    4.6073   -6.0062    0.0000 O   0  0
    5.3283   -7.2416    0.0000 N   0  0
    6.0415   -6.8253    0.0000 C   0  0
    6.7557   -7.2359    0.0000 C   0  0
    7.4684   -6.8203    0.0000 C   0  0
    7.4650   -5.9937    0.0000 C   0  0
    6.7428   -5.5843    0.0000 C   0  0
    6.0331   -6.0023    0.0000 C   0  0
    3.9025  -10.5512    0.0000 C   0  0
    4.5691  -11.7092    0.0000 S   0  0
    4.6564  -10.8881    0.0000 C   0  0
    5.3721  -10.4762    0.0000 C   0  0
    3.7611  -11.8799    0.0000 C   0  0
    3.3540  -11.1661    0.0000 C   0  0
    2.5342  -11.1628    0.0000 C   0  0
    2.1205  -11.8725    0.0000 N   0  0
    2.5326  -12.5871    0.0000 C   0  0
    3.3512  -12.5869    0.0000 N   0  0
    2.1241  -10.4460    0.0000 N   0  0
    8.1776   -5.5765    0.0000 O   0  0
    8.8953   -5.9851    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 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 14 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
7.16115090926274

><pIC50 value against TTDS00270>
7.82390874094432

$$$$

          11280715072D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    5.4042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -2.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -3.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4042   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -1.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5292    0.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9500    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8042    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -6.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5542   -5.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5500   -3.4667    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11 24  1  0     0  0
 12  7  1  0     0  0
 13 15  1  0     0  0
 14 16  2  0     0  0
 15 12  2  0     0  0
 16 12  1  0     0  0
 17 10  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20  8  1  0     0  0
 21  8  1  0     0  0
 22  8  1  0     0  0
 23 25  1  0     0  0
 24 26  2  0     0  0
 25 17  2  0     0  0
 26 17  1  0     0  0
 27 18  2  0     0  0
 28 27  1  0     0  0
  4  3  1  0     0  0
  9 13  2  0     0  0
 28 19  2  0     0  0
 11 23  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.67778070526608

><pIC50 value against TTDS00270>
6

$$$$

          11280715072D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.2542   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2542   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5375   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -7.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1042   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.7542    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.9667   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -0.9375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6792   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -5.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -8.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4000   -7.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -7.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6792   -6.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5500   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3917   -4.6542    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8 10  2  0     0  0
  9  8  1  0     0  0
 10  7  1  0     0  0
 11 14  1  0     0  0
 12  4  1  0     0  0
 13 22  1  0     0  0
 14 15  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18  9  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25 18  1  0     0  0
 26 27  1  0     0  0
 27 19  2  0     0  0
  4  3  1  0     0  0
 26 20  2  0     0  0
 11  9  2  0     0  0
 13 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.85387196432176

><pIC50 value against TTDS00270>
5.45593195564972

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    2.6792   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -5.7292    0.0000 S   0  0  0  0  0  0           0  0  0
    5.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -5.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -4.6542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7542   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -1.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7167   -0.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    1.2542   -5.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9667   -3.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3292   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5167   -0.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -0.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9417    0.2208    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  5  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 22  1  0     0  0
 19 12  1  0     0  0
 20  4  1  0     0  0
 21 15  1  0     0  0
 22 16  2  0     0  0
 23 26  2  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 18 21  2  0     0  0
 27 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.28

><pIC50 value against TTDS00270>
7.08092190762393

$$$$

          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 TTDS00270>
7.14266750356873

$$$$

  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 TTDS00270>
7.35654732351381

$$$$

  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 TTDS00270>
7.79048498545737

$$$$

  SciTegic12131016242D

 31 34  0  0  0  0            999 V2000
   -6.2986  -16.8333    0.0000 N   0  0
   -6.2974  -17.6607    0.0000 C   0  0
   -5.5794  -18.0735    0.0000 N   0  0
   -5.5812  -16.4205    0.0000 C   0  0
   -4.8659  -16.8297    0.0000 C   0  0
   -4.8656  -17.6607    0.0000 C   0  0
   -4.0751  -17.9173    0.0000 S   0  0
   -3.5868  -17.2448    0.0000 C   0  0
   -4.0756  -16.5727    0.0000 C   0  0
   -2.7618  -17.2445    0.0000 C   0  0
   -3.6617  -15.8617    0.0000 C   0  0
   -2.8356  -15.8657    0.0000 C   0  0
   -2.4209  -15.1534    0.0000 C   0  0
   -2.8311  -14.4366    0.0000 C   0  0
   -3.6604  -14.4366    0.0000 C   0  0
   -4.0714  -15.1495    0.0000 C   0  0
   -5.5837  -15.5955    0.0000 N   0  0
   -2.4172  -13.7230    0.0000 N   0  0
   -1.5922  -13.7245    0.0000 C   0  0
   -1.1783  -13.0109    0.0000 N   0  0
   -1.1811  -14.4398    0.0000 O   0  0
   -0.3533  -13.0125    0.0000 C   0  0
    0.0552  -13.7305    0.0000 C   0  0
    0.8794  -13.7324    0.0000 C   0  0
    1.2941  -13.0182    0.0000 C   0  0
    0.8786  -12.3006    0.0000 C   0  0
    0.0557  -12.3022    0.0000 C   0  0
    1.2900  -11.5854    0.0000 C   0  0
    2.1150  -11.5841    0.0000 O   0  0
    0.8763  -10.8716    0.0000 O   0  0
    2.5263  -10.8690    0.0000 C   0  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
  6  7  1  0
  4 17  1  0
  7  8  1  0
 14 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  1  0
 20 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  2  3  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
  3  6  2  0
 26 28  1  0
 13 14  2  0
 28 29  1  0
  1  2  2  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
M  END

><pIC50 value against TTDS00008>
6.53

><pIC50 value against TTDS00270>
7.37

$$$$

          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 TTDS00270>
7.45593195564972

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -3.8058  -13.9286    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8070  -14.7562    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0941  -15.1691    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0960  -13.5158    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3779  -13.9246    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3773  -14.7515    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5906  -15.0066    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5915  -13.6686    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1106  -14.3361    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3271  -14.0850    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3238  -13.2623    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1053  -13.0050    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3384  -14.5726    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3327  -15.3937    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1163  -15.6518    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6039  -14.9862    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1216  -14.3169    0.0000 S   0  0  0  0  0  0           0  0  0
    2.4289  -14.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8386  -15.7056    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6636  -15.7088    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0733  -16.4249    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0789  -14.9959    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8983  -16.4280    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3065  -17.1447    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1307  -17.1482    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5467  -16.4349    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1327  -15.7165    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3098  -15.7164    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5205  -13.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2346  -13.9299    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.9485  -13.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6677  -13.9263    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6641  -14.7517    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.9494  -15.1658    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2312  -14.7545    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3877  -15.1621    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4233  -16.4184    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3717  -16.4370    0.0000 Br  0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 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
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  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
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 26 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDS00270>
7.76955107862173

$$$$

  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 TTDS00270>
7.16115090926274

$$$$

  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 TTDS00270>
8.01772876696043

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.0875   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0708    0.0000 Br  0  0  0  0  0  0           0  0  0
    8.2625   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.3292    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  5  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 24  1  0     0  0
 21 16  2  0     0  0
 22  4  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 26  2  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 20 23  2  0     0  0
 28 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.34

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

  Mrv0541 04051115152D          

 24 26  0  0  0  0            999 V2000
   -1.3315    3.5320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    2.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0460    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    2.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171    1.4695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315    1.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6171   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974    0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0974   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6171   -2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3315   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119   -1.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5264   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9553   -1.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6698   -0.1805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9553    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  7  4  1  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  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 11 12  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  2  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00270>
6.61978875828839

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.6828   -3.5612    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6841   -4.3887    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9711   -4.8017    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9731   -3.1484    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2550   -3.5572    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2544   -4.3841    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4677   -4.6392    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4686   -3.3012    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0123   -3.9687    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7957   -3.7175    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7990   -2.8948    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0176   -2.6376    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4612   -4.2052    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4556   -5.0263    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2393   -5.2844    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7269   -4.6188    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2445   -3.9495    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5519   -4.6221    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3991   -4.8003    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1107   -4.3796    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1117   -3.5619    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8271   -3.1421    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5390   -3.5512    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.5429   -4.3761    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8287   -4.7904    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2520   -3.1362    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9615   -5.3381    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7865   -5.3413    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1962   -6.0574    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2017   -4.6284    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0212   -6.0606    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4293   -6.7773    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2536   -6.7808    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6697   -6.0674    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2555   -5.3490    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4326   -5.3489    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6629   -7.4971    0.0000 Cl  0  0  0  0  0  0           0  0  0
    7.6683   -4.6347    0.0000 Cl  0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 35 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.10237290870956

><pIC50 value against TTDS00270>
7.42021640338319

$$$$

  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 TTDS00270>
5.58502665202918

$$$$

          11280715072D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    4.7042   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -0.7542    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1375   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -4.4750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4167   -5.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1375   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -3.2375    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4167   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1375   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -7.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7167   -0.0042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.3875   -0.2167    0.0000 F   0  0  0  0  0  0           0  0  0
    4.0500   -0.2042    0.0000 F   0  0  0  0  0  0           0  0  0
    3.9875   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -3.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2625   -1.5792    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.8500   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -5.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -4.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  9  1  0     0  0
  4  3  1  0     0  0
  5  4  2  0     0  0
  6  8  2  0     0  0
  7  3  2  0     0  0
  8  7  1  0     0  0
  9 12  1  0     0  0
 10  1  2  0     0  0
 11  1  1  0     0  0
 12 11  2  0     0  0
 13  6  1  0     0  0
 14 25  1  0     0  0
 15  2  1  0     0  0
 16  2  1  0     0  0
 17  2  1  0     0  0
 18 10  1  0     0  0
 19 12  1  0     0  0
 20 10  1  0     0  0
 21 13  1  0     0  0
 22  7  1  0     0  0
 23  8  1  0     0  0
 24 26  1  0     0  0
 25 27  2  0     0  0
 26 21  2  0     0  0
 27 21  1  0     0  0
 28 22  2  0     0  0
 29 28  1  0     0  0
 19 18  2  0     0  0
  6  5  1  0     0  0
 29 23  2  0     0  0
 24 14  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.52287874528034

><pIC50 value against TTDS00270>
5.56863623584101

$$$$

          11280715532D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   12.5156    2.8234    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5144    1.9957    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2273    1.5829    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9467    1.9963    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9435    2.8274    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2253    3.2362    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6615    1.5845    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6622    0.7594    0.0000 O   0  0  0  0  0  0           0  0  0
   15.3756    1.9976    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7993    1.5843    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0853    1.9978    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3703    1.5863    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6218    1.9248    0.0000 S   0  0  0  0  0  0           0  0  0
    9.0681    1.3119    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4813    0.5964    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2889    0.7697    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2477    1.3988    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7623    0.7316    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9428    0.8236    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4576    0.1573    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7926   -0.5975    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6175   -0.6822    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0990   -0.0151    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8008    3.2353    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0905    1.5858    0.0000 C   0  0  3  0  0  0           0  0  0
   14.6560    3.2435    0.0000 F   0  0  0  0  0  0           0  0  0
   16.5074    0.8747    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9179    1.5898    0.0000 C   0  0  0  0  0  0           0  0  0
  4  7  1  0     0  0
  3  4  1  0     0  0
 12 13  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 12  2  0     0  0
  7  8  2  0     0  0
 14 17  1  0     0  0
 17 18  1  0     0  0
  7  9  1  0     0  0
 18 19  2  0     0  0
  4  5  2  0     0  0
 19 20  1  0     0  0
  2 10  1  0     0  0
 20 21  2  0     0  0
  2  3  2  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 18  1  0     0  0
  5  6  1  0     0  0
  1 24  1  0     0  0
 11 12  1  0     0  0
  9 25  1  0     0  0
 13 14  1  0     0  0
  5 26  1  0     0  0
  6  1  2  0     0  0
  1  2  1  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.63827216398241

><pIC50 value against TTDS00270>
6.43179827593301

$$$$

  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 TTDS00270>
7.31875876262441

$$$$

  SciTegic01161211222D

 33 36  0  0  0  0            999 V2000
   11.1135  -20.0346    0.0000 C   0  0
   11.1123  -20.8622    0.0000 C   0  0
   11.8252  -21.2752    0.0000 C   0  0
   12.5446  -20.8618    0.0000 C   0  0
   12.5414  -20.0306    0.0000 C   0  0
   11.8232  -19.6218    0.0000 C   0  0
   11.8194  -18.7968    0.0000 N   0  0
   12.5320  -18.3809    0.0000 C   0  0
   12.5281  -17.5559    0.0000 O   0  0
   13.2483  -18.7900    0.0000 N   0  0
   13.9609  -18.3742    0.0000 C   0  0
   14.6744  -18.7844    0.0000 C   0  0
   15.3865  -18.3693    0.0000 C   0  0
   15.3831  -17.5434    0.0000 C   0  0
   14.6617  -17.1344    0.0000 C   0  0
   13.9526  -17.5518    0.0000 C   0  0
   11.8239  -22.0967    0.0000 C   0  0
   12.4900  -23.2537    0.0000 S   0  0
   12.5771  -22.4333    0.0000 C   0  0
   11.6826  -23.4242    0.0000 C   0  0
   11.2758  -22.7111    0.0000 C   0  0
   10.4567  -22.7078    0.0000 C   0  0
   10.0434  -23.4168    0.0000 N   0  0
   10.4552  -24.1307    0.0000 C   0  0
   11.2730  -24.1305    0.0000 N   0  0
   10.0472  -21.9916    0.0000 N   0  0
   13.2921  -22.0217    0.0000 C   0  0
   16.1027  -18.7788    0.0000 C   0  0
   14.0062  -22.4351    0.0000 C   0  0
   14.7212  -22.0235    0.0000 C   0  0
   15.4351  -22.4369    0.0000 N   0  0
   14.7222  -21.1985    0.0000 O   0  0
   15.4341  -23.2620    0.0000 C   0  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
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 30 32  2  0
 15 16  2  0
 31 33  1  0
M  END

><pIC50 value against TTDS00008>
6.48148606012211

><pIC50 value against TTDS00270>
6.4

$$$$

          11280715482D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.1250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -3.8667    0.0000 S   0  0  0  0  0  0           0  0  0
    4.8792    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -2.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1542    1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6917   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -5.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6750   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125   -1.5542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7750   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9625   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542    2.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8125   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1000   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3417    3.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 21  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15  6  2  0     0  0
 16 27  2  0     0  0
 17 10  1  0     0  0
 18 11  1  0     0  0
 19 11  2  0     0  0
 20  7  1  0     0  0
 21 25  2  0     0  0
 22 17  1  0     0  0
 23 14  1  0     0  0
 24 18  2  0     0  0
 25 19  1  0     0  0
 26 22  2  0     0  0
 27 23  1  0     0  0
 28 30  1  0     0  0
 29 34  2  0     0  0
 30 17  2  0     0  0
 31 28  2  0     0  0
 32 26  1  0     0  0
 33 23  2  0     0  0
 34 33  1  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 21 24  1  0     0  0
 29 16  1  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.47

><pIC50 value against TTDS00270>
6.10237290870956

$$$$

          11280715532D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   -2.7378  -19.3186    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7391  -20.1461    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0261  -20.5591    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0281  -18.9058    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3100  -19.3145    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3094  -20.1415    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5227  -20.3966    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5236  -19.0586    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0427  -19.7260    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7407  -19.4749    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7440  -18.6522    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0374  -18.3949    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4062  -19.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4006  -20.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1843  -21.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6719  -20.3761    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1895  -19.7069    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4969  -20.3794    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4541  -20.5576    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1657  -20.1370    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1667  -19.3193    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8821  -18.8995    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5940  -19.3086    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.5979  -20.1335    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8837  -20.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3070  -18.8936    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9065  -21.0955    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7315  -21.0987    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1412  -21.8148    0.0000 N   0  0  0  0  0  0           0  0  0
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    6.3743  -22.5346    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1986  -22.5382    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6147  -21.8248    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2005  -21.1064    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3776  -21.1063    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4913  -21.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6079  -23.2545    0.0000 F   0  0  0  0  0  0           0  0  0
    7.6133  -20.3921    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0208  -19.6761    0.0000 F   0  0  0  0  0  0           0  0  0
    8.3290  -20.8025    0.0000 F   0  0  0  0  0  0           0  0  0
    6.8983  -19.9806    0.0000 F   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  2  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 27 37  1  0     0  0
 17 13  1  0     0  0
 33 38  1  0     0  0
  8  9  1  0     0  0
 35 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 39 41  1  0     0  0
  2 19  1  0     0  0
 39 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.69897000433602

><pIC50 value against TTDS00270>
7.60205999132796

$$$$

  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 TTDS00270>
6.79588001734407

$$$$

  SciTegic05061116452D

 25 26  0  0  0  0            999 V2000
    8.1861    1.8125    0.0000 C   0  0
    8.1849    0.9852    0.0000 C   0  0
    8.8997    0.5723    0.0000 C   0  0
    9.6133    1.8162    0.0000 C   0  0
    8.8979    2.2253    0.0000 C   0  0
    8.8955    3.0503    0.0000 O   0  0
    7.4701    0.5732    0.0000 O   0  0
    6.7560    0.9863    0.0000 C   0  0
   10.3262    2.2314    0.0000 C   0  0
   11.0422    1.8216    0.0000 O   0  0
   10.3231    3.0564    0.0000 O   0  0
   11.7552    2.2367    0.0000 C   0  0  1  0  0  0
   11.7520    3.0617    0.0000 C   0  0
   13.1841    2.2421    0.0000 C   0  0
   13.9001    1.8323    0.0000 C   0  0
   13.9032    1.0073    0.0000 C   0  0
   14.6192    0.5975    0.0000 O   0  0
   13.1903    0.5921    0.0000 C   0  0
   12.4743    1.0019    0.0000 C   0  0  2  0  0  0
   12.4712    1.8269    0.0000 C   0  0
   11.7614    0.5868    0.0000 C   0  0
   11.0454    0.9966    0.0000 C   0  0
   10.3324    0.5814    0.0000 C   0  0
    9.6164    0.9912    0.0000 C   0  0
   12.4583    1.6292    0.0000 O   0  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
  5  1  1  0
 19 25  1  6
M  END

><pIC50 value against TTDS00008>
8.23657200643706

><pIC50 value against TTDS00270>
6.17198493577602

$$$$

          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 TTDS00270>
7.43179827593301

$$$$

  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 TTDS00270>
7.27

$$$$

  CDK    9/16/09,9:47

 33 35  0  0  0  0  0  0  0  0999 V2000
   -1.3868  -11.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7969  -12.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812  -12.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514  -12.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434  -12.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657  -11.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219  -12.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815  -12.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023  -12.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857  -11.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9272  -12.7548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427  -13.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668  -13.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5719  -12.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466  -12.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239  -12.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873  -14.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9922  -14.8732    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003  -13.7505    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793  -14.5891    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046  -10.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975   -9.9333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6296  -10.6570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0475   -9.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -9.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0561   -8.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -8.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -9.2495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8693   -9.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007   -7.8161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1258   -7.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445   -7.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5319   -8.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 27 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 31 33  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.94309514866353

><pIC50 value against TTDS00270>
8.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   10.4163  -20.3911    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4149  -21.2186    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1280  -21.6316    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1260  -19.9783    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8442  -20.3870    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8447  -21.2140    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6314  -21.4691    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6304  -20.1311    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1114  -20.7985    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8949  -20.5474    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8981  -19.7247    0.0000 N   0  0  0  0  0  0           0  0  0
   13.1167  -19.4674    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5604  -21.0350    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5547  -21.8562    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3383  -22.1142    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8259  -21.4486    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3436  -20.7794    0.0000 S   0  0  0  0  0  0           0  0  0
   16.6509  -21.4519    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6999  -21.6301    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9885  -21.2095    0.0000 N   0  0  3  0  0  0           0  0  0
    8.9875  -20.3918    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2719  -19.9720    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5601  -20.3811    0.0000 N   0  0  3  0  0  0           0  0  0
    7.5562  -21.2060    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2703  -21.6202    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8470  -19.9661    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0605  -22.1680    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8855  -22.1712    0.0000 C   0  0  0  0  0  0           0  0  0
   18.2953  -22.8873    0.0000 N   0  0  0  0  0  0           0  0  0
   18.3009  -21.4583    0.0000 O   0  0  0  0  0  0           0  0  0
   19.1203  -22.8905    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5284  -23.6071    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3526  -23.6107    0.0000 C   0  0  0  0  0  0           0  0  0
   20.7687  -22.8973    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3546  -22.1789    0.0000 C   0  0  0  0  0  0           0  0  0
   19.5318  -22.1788    0.0000 C   0  0  0  0  0  0           0  0  0
   21.5937  -22.8994    0.0000 C   0  0  3  0  0  0           0  0  0
   22.4170  -22.8982    0.0000 F   0  0  0  0  0  0           0  0  0
   21.5933  -23.7244    0.0000 F   0  0  0  0  0  0           0  0  0
   21.5959  -22.0744    0.0000 F   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 34 37  1  0     0  0
 17 13  1  0     0  0
 37 38  1  0     0  0
  8  9  2  0     0  0
 37 39  1  0     0  0
 16 18  1  0     0  0
 37 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.55129368009492

><pIC50 value against TTDS00270>
7.88605664769316

$$$$

  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 TTDS00270>
6.82390874094432

$$$$

          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 TTDS00270>
7.19382002601611

$$$$

  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 TTDS00270>
7.84163750790475

$$$$

          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 TTDS00270>
8.15490195998574

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
    3.6762    0.5090    0.0000 C   0  0
    3.6750   -0.3190    0.0000 C   0  0
    4.3883   -0.7321    0.0000 C   0  0
    5.1080   -0.3185    0.0000 C   0  0
    5.1049    0.5131    0.0000 C   0  0
    4.3863    0.9221    0.0000 C   0  0
    4.3824    1.7475    0.0000 N   0  0
    5.0954    2.1635    0.0000 C   0  0
    5.0915    2.9890    0.0000 O   0  0
    5.8121    1.7542    0.0000 N   0  0
    6.5251    2.1702    0.0000 C   0  0
    7.2389    1.7598    0.0000 C   0  0
    7.9513    2.1752    0.0000 C   0  0
    7.9479    3.0015    0.0000 C   0  0
    7.2261    3.4107    0.0000 C   0  0
    6.5167    2.9930    0.0000 C   0  0
    8.6679    1.7655    0.0000 C   0  0
    4.3869   -1.5540    0.0000 C   0  0
    5.0533   -2.7116    0.0000 S   0  0
    5.1405   -1.8908    0.0000 C   0  0
    5.8559   -1.4790    0.0000 C   0  0
    4.2456   -2.8822    0.0000 C   0  0
    3.8386   -2.1687    0.0000 C   0  0
    3.0191   -2.1654    0.0000 C   0  0
    2.6056   -2.8748    0.0000 N   0  0
    3.0176   -3.5890    0.0000 C   0  0
    3.8358   -3.5888    0.0000 N   0  0
    2.6094   -1.4489    0.0000 N   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
 18 23  1  0
  8  9  2  0
  4  5  1  0
 22 19  1  0
 19 20  1  0
 20 18  2  0
  3 18  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  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
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 27 22  2  0
  1  2  2  0
 24 28  1  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00270>
8.05

$$$$

          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 TTDS00270>
7.92081875395237

$$$$

  SciTegic01161211232D

 28 31  0  0  0  0            999 V2000
   -3.8353  -10.4921    0.0000 C   0  0
   -3.8365  -11.3202    0.0000 C   0  0
   -3.1232  -11.7333    0.0000 C   0  0
   -2.4034  -11.3197    0.0000 C   0  0
   -2.4066  -10.4882    0.0000 C   0  0
   -3.1252  -10.0791    0.0000 C   0  0
   -3.1291   -9.2537    0.0000 N   0  0
   -2.4161   -8.8376    0.0000 C   0  0
   -2.4200   -8.0122    0.0000 O   0  0
   -1.6994   -9.2471    0.0000 N   0  0
   -0.9864   -8.8309    0.0000 C   0  0
   -0.2726   -9.2413    0.0000 C   0  0
    0.4398   -8.8260    0.0000 C   0  0
    0.4364   -7.9997    0.0000 C   0  0
   -0.2854   -7.5905    0.0000 C   0  0
   -0.9948   -8.0083    0.0000 C   0  0
   -3.1245  -12.5553    0.0000 C   0  0
   -2.4581  -13.7128    0.0000 S   0  0
   -2.3710  -12.8920    0.0000 C   0  0
   -3.2659  -13.8834    0.0000 C   0  0
   -3.6729  -13.1699    0.0000 C   0  0
   -4.4923  -13.1666    0.0000 C   0  0
   -4.9058  -13.8760    0.0000 N   0  0
   -4.4939  -14.5903    0.0000 C   0  0
   -3.6757  -14.5900    0.0000 N   0  0
   -4.9021  -12.4501    0.0000 N   0  0
   -0.2701  -10.0668    0.0000 C   0  0
   -1.6556  -12.4802    0.0000 C   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
 12 27  1  0
  1  2  2  0
 19 28  1  0
M  END

><pIC50 value against TTDS00008>
6.59

><pIC50 value against TTDS00270>
7.17

$$$$

          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 TTDS00270>
7.61978875828839

$$$$

          11280715532D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   -5.9277   -8.3690    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9290   -9.1966    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2160   -9.6094    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2181   -7.9561    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4999   -8.3650    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4993   -9.1920    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7126   -9.4470    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7135   -8.1089    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2326   -8.7764    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4492   -8.5253    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4459   -7.7026    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2273   -7.4454    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7837   -9.0129    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7893   -9.8340    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0057  -10.0921    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5181   -9.4266    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0004   -8.7572    0.0000 S   0  0  0  0  0  0           0  0  0
    0.3069   -9.4298    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7165  -10.1459    0.0000 N   0  0  3  0  0  0           0  0  0
    1.5415  -10.1490    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9512  -10.8651    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9567   -9.4363    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7762  -10.8683    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1843  -11.5850    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0085  -11.5886    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4247  -10.8751    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0105  -10.1567    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1876  -10.1566    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6489   -7.9570    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3648   -8.3702    0.0000 N   0  0  3  0  0  0           0  0  0
   -8.0716   -7.9571    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.7896   -8.3666    0.0000 C   0  0  0  0  0  0           0  0  0
   -8.7861   -9.1920    0.0000 N   0  0  3  0  0  0           0  0  0
   -8.0799   -9.6061    0.0000 C   0  0  0  0  0  0           0  0  0
   -7.3590   -9.1948    0.0000 C   0  0  0  0  0  0           0  0  0
   -9.5095   -9.6024    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3013  -10.8586    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2496  -10.8773    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6603  -11.5929    0.0000 C   0  0  3  0  0  0           0  0  0
    6.0636  -12.3014    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3765  -11.1835    0.0000 F   0  0  0  0  0  0           0  0  0
    4.9489  -12.0105    0.0000 F   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 20 21  1  0     0  0
  5  6  2  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  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
  2  3  2  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  1  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 26 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 39 41  1  0     0  0
 18 19  1  0     0  0
 39 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.76955107862173

><pIC50 value against TTDS00270>
7.72124639904717

$$$$

  SciTegic01061111512D

 32 35  0  0  0  0            999 V2000
    7.5015  -15.6275    0.0000 N   0  0
    8.2185  -15.2139    0.0000 C   0  0
    8.2156  -14.3827    0.0000 N   0  0
    7.4997  -13.9732    0.0000 C   0  0
    7.4972  -13.1476    0.0000 O   0  0
    6.7861  -15.2143    0.0000 C   0  0
    6.7828  -14.3894    0.0000 C   0  0
    5.9971  -14.1376    0.0000 N   0  0
    5.5149  -14.8070    0.0000 C   0  0
    6.0025  -15.4724    0.0000 C   0  0
    5.7388  -13.3534    0.0000 C   0  0
    8.2110  -12.7327    0.0000 C   0  0
    8.9252  -13.1457    0.0000 C   0  0
    9.6384  -12.7315    0.0000 C   0  0
    9.6364  -11.9049    0.0000 C   0  0
    8.9151  -11.4944    0.0000 C   0  0
    8.2048  -11.9110    0.0000 C   0  0
   10.3497  -11.4890    0.0000 N   0  0
   11.0665  -11.8987    0.0000 C   0  0
   11.0700  -12.7244    0.0000 O   0  0
   11.7797  -11.4829    0.0000 N   0  0
   12.4966  -11.8926    0.0000 C   0  0
   12.4982  -12.7153    0.0000 C   0  0
   13.2141  -13.1250    0.0000 C   0  0
   13.9283  -12.7090    0.0000 C   0  0
   13.9221  -11.8791    0.0000 C   0  0
   13.2055  -11.4732    0.0000 C   0  0
   13.2172  -13.9506    0.0000 C   0  0
   13.2230  -14.7041    0.0000 F   0  0
   12.5535  -14.5006    0.0000 F   0  0
   13.8911  -14.4955    0.0000 F   0  0
    8.9097  -10.6687    0.0000 F   0  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
 17 12  1  0
  4  7  1  0
 15 18  1  0
  7  8  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
  9 10  2  0
 19 21  1  0
 10  6  1  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  8 11  1  0
 23 24  1  0
  4  5  1  0
 24 25  2  0
  5 12  1  0
 25 26  1  0
  6  7  2  0
 26 27  2  0
 27 22  1  0
 12 13  2  0
 24 28  1  0
  6  1  1  0
 13 14  1  0
  2  3  1  0
 28 29  1  0
 28 30  1  0
 28 31  1  0
 14 15  2  0
 16 32  1  0
M  END

><pIC50 value against TTDS00008>
10.6197887582884

><pIC50 value against TTDS00270>
6.76955107862173

$$$$

  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 TTDS00270>
7.49485002168009

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
   -4.4888  -25.6675    0.0000 C   0  0
   -4.4901  -26.4952    0.0000 C   0  0
   -3.7771  -26.9080    0.0000 C   0  0
   -3.0578  -26.4946    0.0000 C   0  0
   -3.0609  -25.6635    0.0000 C   0  0
   -3.7791  -25.2546    0.0000 C   0  0
   -3.7830  -24.4296    0.0000 N   0  0
   -3.0704  -24.0138    0.0000 C   0  0
   -3.0743  -23.1888    0.0000 O   0  0
   -2.3539  -24.4230    0.0000 N   0  0
   -1.6414  -24.0071    0.0000 C   0  0
   -0.9278  -24.4173    0.0000 C   0  0
   -0.2158  -24.0021    0.0000 C   0  0
   -0.2193  -23.1762    0.0000 C   0  0
   -0.9406  -22.7672    0.0000 C   0  0
   -1.6498  -23.1848    0.0000 C   0  0
   -3.7785  -27.7296    0.0000 C   0  0
   -3.1124  -28.8865    0.0000 S   0  0
   -3.0252  -28.0662    0.0000 C   0  0
   -3.9196  -29.0570    0.0000 C   0  0
   -4.3264  -28.3438    0.0000 C   0  0
   -5.1456  -28.3405    0.0000 C   0  0
   -5.5588  -29.0497    0.0000 N   0  0
   -5.1471  -29.7635    0.0000 C   0  0
   -4.3293  -29.7633    0.0000 N   0  0
   -5.5551  -27.6245    0.0000 N   0  0
   -2.3101  -27.6546    0.0000 C   0  0
    0.5004  -24.4117    0.0000 C   0  0
    0.5038  -25.2367    0.0000 O   0  0
    1.2131  -23.9962    0.0000 O   0  0
    1.2200  -25.6462    0.0000 C   0  0
    1.2236  -26.4713    0.0000 C   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
 13 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 28 30  2  0
 14 15  1  0
 29 31  1  0
  3  4  2  0
 31 32  1  0
M  END

><pIC50 value against TTDS00008>
6.53760200210104

><pIC50 value against TTDS00270>
7.36653154442041

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -3.3153   -1.3657    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3166   -2.1934    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6036   -2.6063    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6056   -0.9530    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8875   -1.3618    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8869   -2.1888    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1002   -2.4439    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1011   -1.1058    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6202   -1.7732    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1632   -1.5222    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1665   -0.6994    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6149   -0.4422    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8287   -2.0097    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8231   -2.8308    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6068   -3.0890    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0944   -2.4234    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6120   -1.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    2.9194   -2.4266    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3290   -3.1427    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1540   -3.1460    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5638   -3.8620    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5693   -2.4331    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1484   -4.5749    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3231   -4.5684    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9078   -5.2804    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3176   -5.9974    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1469   -5.9980    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5583   -5.2854    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5590   -6.7126    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0316   -2.6049    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7432   -2.1843    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.7442   -1.3665    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4596   -0.9467    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1715   -1.3557    0.0000 N   0  0  3  0  0  0           0  0  0
   -6.1754   -2.1807    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4612   -2.5950    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.8929   -0.9408    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 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
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
 27 29  1  0     0  0
 13 14  2  0     0  0
  2 30  1  0     0  0
  3  6  2  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 32 33  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 15 16  2  0     0  0
 32 31  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 35 36  1  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 34 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.21467016498923

><pIC50 value against TTDS00270>
7.06550154875643

$$$$

  CDK    6/4/10,11:42

 29 32  0  0  0  0  0  0  0  0999 V2000
    9.0462   -6.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0449   -7.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7579   -7.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559   -5.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4740   -6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744   -7.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2612   -7.4192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7450   -6.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2596   -6.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5497   -5.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7821   -4.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043   -4.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4517   -4.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0497   -6.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6219   -6.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0215   -7.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474   -7.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2720   -6.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698   -6.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969   -6.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4999   -7.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2485   -8.1985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8295   -8.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5964   -8.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7715   -8.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5605   -4.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6601   -4.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3335   -5.9265    0.0000 Br  0  0  0  0  0  0  0  0  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 
 13 14  1  0  0  0  0 
  1 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.64781748188864

><pIC50 value against TTDS00270>
5.49227902331439

$$$$

  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 TTDS00270>
7.27572413039921

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    2.8042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0917   -4.0292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -1.9667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8042   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -6.5042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3792   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875    0.5125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2292   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542   -0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -6.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9500   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  9  2  0     0  0
 11 19  2  0     0  0
 12 10  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  5  1  0     0  0
 16  6  1  0     0  0
 17 20  2  0     0  0
 18 22  2  0     0  0
 19 23  1  0     0  0
 20  9  1  0     0  0
 21 17  1  0     0  0
 22 13  1  0     0  0
 23 13  2  0     0  0
 24 25  1  0     0  0
 25 15  2  0     0  0
  4  3  1  0     0  0
 24 16  2  0     0  0
 21 12  2  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.17392519729917

><pIC50 value against TTDS00270>
5.10237290870956

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -3.5544  -10.2777    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8380   -9.8644    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8409   -9.0338    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5562   -8.6247    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5616   -7.8026    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8467   -7.3885    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8488   -6.5643    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5650   -6.1531    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2806   -6.5722    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2750   -7.3950    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0563  -10.1197    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.2693   -9.8648    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2695   -9.0369    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0577   -8.7827    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5418   -9.4543    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3150   -7.9988    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5686   -5.3281    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8559   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1397   -5.3220    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.8595   -4.0876    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4270   -4.9064    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7142   -5.3195    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0020   -4.9047    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0051   -4.0788    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7264   -3.6696    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4356   -4.0868    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7328   -2.8446    0.0000 F   0  0  0  0  0  0           0  0  0
    0.7141   -5.3144    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
 23 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.17392519729917

><pIC50 value against TTDS00270>
7.85387196432176

$$$$

          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 TTDS00270>
8.30102999566398

$$$$

  CDK    9/16/09,9:52

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.3888    2.3009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3875    1.4732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1005    1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0985    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8167    2.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177    1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5337    1.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2490    1.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2440    2.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5274    2.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9535    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6709    2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3821    2.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3773    3.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6552    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9468    3.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2286    3.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0990    2.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1040    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    2.7448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5280    2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9448    1.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3531    2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    0.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3872   -0.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3879   -1.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738   -1.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9643   -1.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2488   -2.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9634   -2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6816   -2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 23 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 27 32  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.28861462090155

><pIC50 value against TTDS00270>
5.97428461609866

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.1237   -3.5841    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1250   -4.4118    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4120   -4.8246    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4139   -3.1713    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.5802    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6952   -4.4072    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0915   -4.6622    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0905   -3.3241    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5715   -3.9916    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3550   -3.7404    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3582   -2.9178    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5768   -2.6606    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0205   -4.2281    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0148   -5.0492    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7984   -5.3073    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2860   -4.6418    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8037   -3.9724    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1110   -4.6450    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5207   -5.3611    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3457   -5.3643    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7554   -6.0804    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7610   -4.6515    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5804   -6.0836    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9885   -6.8002    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8128   -6.8038    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2289   -6.0904    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8147   -5.3720    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9919   -5.3719    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8384   -3.1722    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5526   -3.5853    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2666   -3.1723    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9785   -3.5818    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9821   -4.4072    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.2675   -4.8213    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5492   -4.4100    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6978   -4.8176    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2222   -7.5200    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1054   -6.0739    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 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
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  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
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 25 37  1  0     0  0
 17 13  1  0     0  0
 19 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00270>
7.42021640338319

$$$$

  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 TTDS00270>
7.42021640338319

$$$$

  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 TTDS00270>
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 TTDS00270>
7.79588001734407

$$$$

  SciTegic12011114592D

 34 39  0  0  0  0            999 V2000
    9.6412  -11.7458    0.0000 C   0  0
    9.6412  -10.0958    0.0000 C   0  0
   10.3532  -10.5125    0.0000 C   0  0
   10.3516  -11.3357    0.0000 C   0  0
   11.0625  -11.7469    0.0000 C   0  0
   11.7756  -11.3360    0.0000 C   0  0
   11.7732  -10.5097    0.0000 C   0  0
   11.0617  -10.1022    0.0000 C   0  0
   12.4816  -10.0960    0.0000 N   0  0
   13.1973  -10.5084    0.0000 C   0  0
   13.9083  -10.0971    0.0000 C   0  0
   13.9099   -9.2718    0.0000 N   0  0
   13.1943   -8.8594    0.0000 C   0  0
   12.4770   -9.2723    0.0000 C   0  0
   14.6220   -8.8634    0.0000 C   0  0
   15.4188   -9.0773    0.0000 C   0  0
   15.6328   -8.2806    0.0000 O   0  0
   14.8360   -8.0666    0.0000 C   0  0
    9.2208   -9.3792    0.0000 C   0  0
   10.0458   -9.3792    0.0000 C   0  0
    9.6424  -12.5708    0.0000 O   0  0
    8.9292  -11.3375    0.0000 C   0  0
    8.9246  -10.5080    0.0000 C   0  0
    8.1342  -10.2559    0.0000 N   0  0
    8.1416  -11.5981    0.0000 C   0  0
    7.6540  -10.9301    0.0000 C   0  0
    6.8336  -11.0192    0.0000 C   0  0
    6.4998  -11.7757    0.0000 C   0  0
    6.9926  -12.4439    0.0000 C   0  0
    7.8112  -12.3514    0.0000 C   0  0
    5.6764  -11.8706    0.0000 C   0  0
    4.8564  -11.9611    0.0000 N   0  0
   12.4905  -11.7478    0.0000 C   0  0
   13.2036  -12.1561    0.0000 C   0  0
  6  7  1  0
  7  8  2  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 12 15  1  0
  8  3  1  0
  2 19  1  0
  9 10  1  0
  2 20  1  0
 23  2  1  0
  1 21  2  0
 22 23  2  0
  3  4  2  0
 22  1  1  0
  4  5  1  0
 23 24  1  0
 24 26  1  0
 25 22  1  0
  1  4  1  0
  5  6  2  0
 25 26  2  0
  9 14  1  0
 26 27  1  0
 10 11  1  0
 27 28  2  0
 11 12  1  0
 28 29  1  0
 12 13  1  0
 29 30  2  0
 30 25  1  0
 13 14  1  0
  7  9  1  0
 31 32  3  0
 28 31  1  0
 15 16  1  0
  6 33  1  0
  3  2  1  0
 33 34  3  0
M  END

><pIC50 value against TTDS00008>
6.34198860334289

><pIC50 value against TTDS00270>
5.61582586119297

$$$$

  SciTegic02211115552D

 31 35  0  0  0  0            999 V2000
   20.2069  -18.9375    0.0000 C   0  0
   20.2057  -19.7648    0.0000 C   0  0
   20.9206  -20.1777    0.0000 C   0  0
   20.9188  -18.5247    0.0000 C   0  0
   21.6341  -18.9338    0.0000 C   0  0
   21.6344  -19.7649    0.0000 C   0  0
   22.4249  -20.0215    0.0000 N   0  0
   22.9132  -19.3490    0.0000 C   0  0
   22.4240  -18.6775    0.0000 C   0  0
   23.7382  -19.3487    0.0000 O   0  0
   22.8176  -17.9524    0.0000 C   0  0
   23.6423  -17.9307    0.0000 C   0  0
   24.1443  -18.5845    0.0000 N   0  0
   24.1070  -17.2511    0.0000 C   0  0
   23.8294  -16.4742    0.0000 C   0  0
   24.8994  -17.4834    0.0000 C   0  0
   24.9206  -18.3083    0.0000 C   0  0
   25.6417  -18.7002    0.0000 C   0  0
   26.3462  -18.2716    0.0000 C   0  0
   26.3249  -17.4466    0.0000 N   0  0
   25.5991  -17.0503    0.0000 C   0  0
   25.5767  -16.2256    0.0000 O   0  0
   27.0289  -17.0165    0.0000 C   0  0
   27.7534  -17.4112    0.0000 C   0  0
   28.4697  -17.0022    0.0000 N   0  0
   19.4923  -18.5251    0.0000 F   0  0
   29.1805  -17.4227    0.0000 C   0  0
   29.8950  -17.0169    0.0000 C   0  0
   29.9031  -16.1912    0.0000 O   0  0
   29.1904  -15.7731    0.0000 C   0  0
   28.4697  -16.1806    0.0000 C   0  0
 14 12  2  0
  1  2  2  0
 14 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 20 23  1  0
  9 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
  1 26  1  0
 25 27  1  0
 13 17  1  0
  2  3  1  0
  3  6  2  0
 12 13  1  0
 16 14  1  0
 25 31  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00008>
7.60205999132796

><pIC50 value against TTDS00270>
9

$$$$

  SciTegic01161211253D

 36 40  0  0  0  0            999 V2000
   -5.1223   -0.8125    0.0000 C   0  0
   -5.1234   -1.6398    0.0000 C   0  0
   -4.4086   -2.0527    0.0000 C   0  0
   -4.4104   -0.3997    0.0000 C   0  0
   -3.6950   -0.8088    0.0000 C   0  0
   -3.6948   -1.6399    0.0000 C   0  0
   -2.9043   -1.8965    0.0000 N   0  0
   -2.4160   -1.2240    0.0000 C   0  0
   -2.9047   -0.5518    0.0000 N   0  0
   -1.5910   -1.2237    0.0000 O   0  0
   -4.4129    0.4253    0.0000 O   0  0
   -3.6996    0.8399    0.0000 C   0  0
   -2.9825    0.4251    0.0000 C   0  0
   -2.2697    0.8390    0.0000 C   0  0
   -2.2717    1.6649    0.0000 C   0  0
   -2.9925    2.0751    0.0000 C   0  0
   -3.7023    1.6588    0.0000 C   0  0
   -1.5542    0.4283    0.0000 N   0  0
   -0.8408    0.8426    0.0000 C   0  0
   -0.1253    0.4319    0.0000 N   0  0
   -0.8428    1.6676    0.0000 O   0  0
    0.5873    0.8461    0.0000 C   0  0
    1.2562    0.3645    0.0000 N   0  0
    1.9241    0.8489    0.0000 N   0  0
    1.6697    1.6338    0.0000 C   0  0
    0.8447    1.6343    0.0000 C   0  0
    2.1551    2.3009    0.0000 C   0  0
    1.2574   -0.4560    0.0000 C   0  0
    0.5420   -0.8692    0.0000 C   0  0
    0.5431   -1.6934    0.0000 C   0  0
    1.2588   -2.1055    0.0000 C   0  0
    1.9749   -1.6873    0.0000 C   0  0
    1.9703   -0.8644    0.0000 C   0  0
    2.9755    2.2141    0.0000 C   0  0
    1.8201    3.0548    0.0000 C   0  0
    2.5625    3.0208    0.0000 C   0  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 19 21  2  0
  8 10  2  0
 20 22  1  0
 22 23  1  0
  5  6  1  0
  4 11  1  0
 11 12  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 22  2  0
  2  3  1  0
 25 27  1  0
 12 13  2  0
  3  6  2  0
 28 29  2  0
 13 14  1  0
 29 30  1  0
  1  2  2  0
 30 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 33 28  1  0
 23 28  1  0
 15 16  1  0
 27 34  1  0
  6  7  1  0
 27 35  1  0
 16 17  2  0
 27 36  1  0
M  END

><pIC50 value against TTDS00008>
6.70774392864352

><pIC50 value against TTDS00270>
5.87289520163519

$$$$

  CDK    9/16/09,9:44

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.2581    0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9745    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9716    1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2563    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6861    0.4417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6860   -0.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4003   -0.7957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1151   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1111    0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3963    0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5456    1.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8293    2.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1102    1.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1119    0.8502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8288    0.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4034   -1.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6877   -2.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6883   -2.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1161   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1201   -2.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4053   -3.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3957    2.0955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3927    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9718   -0.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4080   -4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4147   -4.8477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830   -4.0993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2303   -4.1025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.74472749489669

><pIC50 value against TTDS00270>
8.10237290870956

$$$$

          05080814032D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    8.5902  -10.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5891  -11.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3039  -11.5152    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3021   -9.8622    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0175  -10.2713    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0177  -11.1024    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8082  -11.3590    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8078  -10.0143    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2978  -10.6903    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0921  -10.4331    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0930   -9.5982    0.0000 N   0  0  0  0  0  0           0  0  0
   11.2992   -9.3395    0.0000 N   0  0  0  0  0  0           0  0  0
   12.7613  -10.9180    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7604  -11.7430    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5448  -11.9987    0.0000 S   0  0  0  0  0  0           0  0  0
   14.0305  -11.3318    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5462  -10.6639    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3041  -12.3402    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0187  -12.7525    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5898  -12.7529    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8752  -12.3406    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1608  -12.7533    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4462  -12.3410    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7319  -12.7537    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4460  -11.5160    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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  2  0     0  0
  5  4  2  0     0  0
 18 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  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
 23 25  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.23657200643706

><pIC50 value against TTDS00270>
5.25103713874384

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
    5.4929   -9.8145    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2089  -10.2243    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4898   -8.9895    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2027   -8.5743    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9175   -8.9897    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9063   -7.3436    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1968   -7.7566    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6273   -7.7493    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6256   -8.5743    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4097   -8.8309    0.0000 O   0  0  0  0  0  0           0  0  0
    8.8960   -8.1644    0.0000 C   0  0  3  0  0  0           0  0  0
    8.4124   -7.4961    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3042   -8.8750    0.0000 F   0  0  0  0  0  0           0  0  0
    9.4085   -7.5179    0.0000 F   0  0  0  0  0  0           0  0  0
    5.4980  -11.4716    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4992  -12.2966    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2144  -12.7079    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2110  -13.5303    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9253  -13.9416    0.0000 N   0  0  0  0  0  0           0  0  0
    7.6401  -13.5279    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6361  -12.6986    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9213  -12.2911    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7808  -11.0643    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7800  -10.2297    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9859   -9.9725    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4959  -10.6483    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9873  -11.3229    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3558  -13.9383    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0690  -13.5237    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7847  -13.9342    0.0000 N   0  0  0  0  0  0           0  0  0
    9.0666  -12.6987    0.0000 O   0  0  0  0  0  0           0  0  0
    9.7871  -14.7592    0.0000 C   0  0  0  0  0  0           0  0  0
 23 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  4  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 24  2  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 24  1  1  0     0  0
 20 28  1  0     0  0
 11 13  1  0     0  0
 28 29  1  0     0  0
  8  6  1  0     0  0
 29 30  1  0     0  0
 11 14  1  0     0  0
 29 31  2  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.52287874528034

><pIC50 value against TTDS00270>
8.30102999566398

$$$$

  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 TTDS00270>
6.69897000433602

$$$$

  SciTegic01161211253D

 35 39  0  0  0  0            999 V2000
   -5.0514  -11.6750    0.0000 C   0  0
   -5.0526  -12.5023    0.0000 C   0  0
   -4.3378  -12.9152    0.0000 C   0  0
   -4.3396  -11.2622    0.0000 C   0  0
   -3.6242  -11.6713    0.0000 C   0  0
   -3.6239  -12.5024    0.0000 C   0  0
   -2.8335  -12.7590    0.0000 N   0  0
   -2.3451  -12.0865    0.0000 C   0  0
   -2.8339  -11.4143    0.0000 N   0  0
   -1.5201  -12.0862    0.0000 O   0  0
   -4.3420  -10.4372    0.0000 O   0  0
   -3.6288  -10.0226    0.0000 C   0  0
   -2.9116  -10.4374    0.0000 C   0  0
   -2.1989  -10.0235    0.0000 C   0  0
   -2.2009   -9.1976    0.0000 C   0  0
   -2.9216   -8.7874    0.0000 C   0  0
   -3.6314   -9.2037    0.0000 C   0  0
   -1.4834  -10.4342    0.0000 C   0  0
   -0.7699  -10.0199    0.0000 N   0  0
   -1.4813  -11.2592    0.0000 O   0  0
   -0.0544  -10.4306    0.0000 C   0  0
    0.0354  -11.2509    0.0000 C   0  0
    0.8428  -11.4204    0.0000 C   0  0
    1.2536  -10.7049    0.0000 N   0  0
    0.6999  -10.0933    0.0000 N   0  0
    0.8697   -9.2860    0.0000 C   0  0
    1.1803  -12.1733    0.0000 C   0  0
    0.6970  -12.8419    0.0000 C   0  0
    2.0010  -12.2575    0.0000 C   0  0
    1.5875  -12.8833    0.0000 C   0  0
    1.6529   -9.0314    0.0000 C   0  0
    1.8229   -8.2249    0.0000 C   0  0
    1.2083   -7.6733    0.0000 C   0  0
    0.4210   -7.9337    0.0000 C   0  0
    0.2547   -8.7396    0.0000 C   0  0
 16 17  2  0
 17 12  1  0
  7  8  1  0
 14 18  1  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 18 20  2  0
  4  1  1  0
 19 21  1  0
 21 22  2  0
  8 10  2  0
  5  6  1  0
  4 11  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 21  1  0
 11 12  1  0
 25 26  1  0
  2  3  1  0
 23 27  1  0
 12 13  2  0
 27 28  1  0
  3  6  2  0
 27 29  1  0
 13 14  1  0
 27 30  1  0
  1  2  2  0
 26 31  2  0
 14 15  2  0
 31 32  1  0
  5  4  2  0
 32 33  2  0
 15 16  1  0
 33 34  1  0
  6  7  1  0
 34 35  2  0
 35 26  1  0
M  END

><pIC50 value against TTDS00008>
5.86327943284359

><pIC50 value against TTDS00270>
6.05403929642243

$$$$

  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 TTDS00270>
6.1249387366083

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
   -4.2086  -25.4069    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4922  -24.9935    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4950  -24.1630    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2104  -23.7539    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2157  -22.9317    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5008  -22.5177    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5029  -21.6935    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2192  -21.2823    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9348  -21.7014    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9292  -22.5242    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7105  -25.2488    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.9234  -24.9940    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9237  -24.1661    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7119  -23.9118    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2040  -24.5835    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.9691  -23.1280    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.2227  -20.4573    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5101  -20.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7938  -20.4511    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.5136  -19.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0811  -20.0355    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3683  -20.4487    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6562  -20.0338    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6593  -19.2080    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3805  -18.7987    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0898  -19.2160    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0529  -18.7914    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0482  -17.9664    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
 24 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDS00270>
8.30102999566398

$$$$

  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 TTDS00270>
6.92081875395237

$$$$

  Mrv0541 04051115152D          

 30 33  0  0  0  0            999 V2000
    2.6794   -3.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -2.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -3.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -4.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -1.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -1.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649    0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9649   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -0.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7336    0.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.6655    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    1.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8626    1.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6695    1.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9245    2.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655    2.5677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    4.3085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    3.7788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    3.2690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
6.45222529461218

><pIC50 value against TTDS00270>
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 TTDS00270>
9

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
   -4.3782  -21.0851    0.0000 C   0  0
   -4.3795  -21.9134    0.0000 C   0  0
   -3.6658  -22.3268    0.0000 C   0  0
   -2.9459  -21.9130    0.0000 C   0  0
   -2.9491  -21.0810    0.0000 C   0  0
   -3.6678  -20.6719    0.0000 C   0  0
   -3.6718  -19.8461    0.0000 N   0  0
   -2.9585  -19.4299    0.0000 C   0  0
   -2.9624  -18.6041    0.0000 O   0  0
   -2.2414  -19.8394    0.0000 N   0  0
   -1.5283  -19.4232    0.0000 C   0  0
   -0.8140  -19.8338    0.0000 C   0  0
   -0.1013  -19.4182    0.0000 C   0  0
   -0.1047  -18.5916    0.0000 C   0  0
   -0.8269  -18.1822    0.0000 C   0  0
   -1.5366  -18.6000    0.0000 C   0  0
   -3.6673  -23.1490    0.0000 C   0  0
   -3.0006  -24.3071    0.0000 S   0  0
   -2.9133  -23.4859    0.0000 C   0  0
   -2.1976  -23.0739    0.0000 C   0  0
   -3.8086  -24.4778    0.0000 C   0  0
   -4.2157  -23.7640    0.0000 C   0  0
   -5.0355  -23.7607    0.0000 C   0  0
   -5.4492  -24.4704    0.0000 N   0  0
   -5.0371  -25.1849    0.0000 C   0  0
   -4.2186  -25.1846    0.0000 N   0  0
   -5.4456  -23.0439    0.0000 N   0  0
   -0.8116  -20.6595    0.0000 O   0  0
   -1.5254  -21.0746    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 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 12 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
6.96

><pIC50 value against TTDS00270>
7.30102999566398

$$$$

          08180812472D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    7.0469  -23.9143    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7616  -23.5017    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4763  -23.9143    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7616  -22.6764    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1909  -23.5017    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9056  -23.9143    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6204  -23.5017    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3321  -23.5017    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3354  -22.6755    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6216  -22.2628    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9058  -22.6756    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9086  -23.5051    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6229  -23.9139    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1906  -22.2638    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4765  -22.6774    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500  -23.5014    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7703  -23.9129    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4810  -23.4976    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0493  -22.6752    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7631  -22.2635    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7624  -21.4413    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0486  -21.0299    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3342  -21.4467    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3384  -22.2674    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0466  -20.2046    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7601  -19.7901    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6174  -21.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6134  -20.2122    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6257  -24.7392    0.0000 Cl  0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
 14 15  1  0     0  0
 15 20  2  0     0  0
  1  8  1  0     0  0
 19 16  2  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 15  1  0     0  0
  3  5  1  0     0  0
  9 10  1  0     0  0
 19 20  1  0     0  0
  2  3  1  0     0  0
 20 21  1  0     0  0
 10 11  2  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
 11 12  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  1  2  1  0     0  0
 22 25  1  0     0  0
 12 13  2  0     0  0
 25 26  1  0     0  0
 13  8  1  0     0  0
 23 27  1  0     0  0
  6  7  1  0     0  0
 27 28  1  0     0  0
 11 14  1  0     0  0
 13 29  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00270>
5.36351210364664

$$$$

  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 TTDS00270>
7.3767507096021

$$$$

          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 TTDS00270>
7.85387196432176

$$$$

  CDK    9/16/09,9:47

 33 35  0  0  0  0  0  0  0  0999 V2000
    9.1548   -1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447   -2.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1605   -2.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9901   -2.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3980   -2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9758   -1.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9197   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2230   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6438   -2.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4687   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8841   -3.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7083   -3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1132   -2.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6881   -2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8653   -2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1288   -4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5336   -5.0553    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8417   -3.9327    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4208   -4.7713    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7370   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1441   -0.1156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9120   -0.8393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4941   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9027    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4855    1.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    1.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723   -0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2409    2.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4160    1.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9971    2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0098    1.2761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 13 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 17 20  1  0  0  0  0 
  8 10  2  0  0  0  0 
  1 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 21 22  2  0  0  0  0 
  9 11  1  0  0  0  0 
 21 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 23 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  2  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 27  2  0  0  0  0 
  1  2  2  0  0  0  0 
 27 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 28 29  2  0  0  0  0 
 29 24  1  0  0  0  0 
  2  7  1  0  0  0  0 
 27 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  4  2  0  0  0  0 
 31 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 31 33  2  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.12609840213554

><pIC50 value against TTDS00270>
7.23657200643706

$$$$

  CDK    9/16/09,9:48

 23 26  0  0  0  0  0  0  0  0999 V2000
   -2.0365  -25.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0377  -26.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280  -26.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300  -24.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151  -25.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6114  -26.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111  -25.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0938  -24.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338  -23.9990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7481  -24.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147  -26.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986  -26.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4320  -26.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974  -27.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2767  -27.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061  -27.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306  -28.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9549  -28.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340  -28.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498  -29.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193  -25.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981  -26.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932  -29.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 15  1  0  0  0  0 
 14 13  1  0  0  0  0 
 13 11  1  0  0  0  0 
  3  6  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6 12  1  0  0  0  0 
 16 17  2  0  0  0  0 
 11  7  1  0  0  0  0 
 17 18  1  0  0  0  0 
  7  8  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 20  1  0  0  0  0 
  4  9  1  0  0  0  0 
 11 21  1  1  0  0  0 
  4  1  1  0  0  0  0 
 12 22  1  1  0  0  0 
  1 10  1  0  0  0  0 
 18 23  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDS00270>
5.56863623584101

$$$$

  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 TTDS00270>
5.95860731484178

$$$$

          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 TTDS00270>
7.14874165128093

$$$$

          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 TTDS00270>
7.24412514432751

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -3.0311    1.7967    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0325    0.9691    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3194    0.5562    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3214    2.2094    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6032    1.8007    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6027    0.9737    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8160    0.7186    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8170    2.0567    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3360    1.3893    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4475    1.6403    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4507    2.4631    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3307    2.7203    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1130    1.1528    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1073    0.3316    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8909    0.0735    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3785    0.7391    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8962    1.4083    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2035    0.7359    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7475    0.5576    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4589    0.9782    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.4599    1.7960    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1755    2.2158    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.8873    1.8067    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.8912    0.9817    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.1771    0.5675    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.6088    2.2217    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6131    0.0198    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4381    0.0165    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8479   -0.6995    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8535    0.7294    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6729   -0.7028    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0810   -1.4194    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9052   -1.4229    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3213   -0.7096    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9072    0.0089    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0844    0.0089    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6648   -2.1318    0.0000 Cl  0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 32 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.70114692359029

><pIC50 value against TTDS00270>
6.03574036980315

$$$$

          11280715512D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -1.5495  -14.3368    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2690  -14.7488    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8301  -14.7529    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8301  -15.5811    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5495  -15.9931    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.2690  -15.5811    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9844  -15.9931    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7038  -15.5811    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7038  -14.7488    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9844  -14.3368    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5478  -13.5128    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8333  -13.1023    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1183  -13.5193    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5957  -13.1095    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5980  -12.2855    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1198  -11.8749    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8309  -12.2868    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3113  -11.8731    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0251  -12.2847    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7385  -11.8722    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0256  -13.1087    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4524  -12.2838    0.0000 C   0  0  3  0  0  0           0  0  0
   -4.4167  -15.9944    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4167  -14.3355    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.4152  -13.5115    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4152  -16.8184    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4483  -13.1056    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1581  -13.5171    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8738  -13.1082    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8753  -12.2832    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1609  -11.8672    0.0000 C   0  0  0  0  0  0           0  0  0
 14 15  1  0     0  0
  3  4  1  0     0  0
 15 16  2  0     0  0
  4  5  2  0     0  0
 16 17  1  0     0  0
 17 12  2  0     0  0
  5  6  1  0     0  0
 15 18  1  0     0  0
  6  7  1  0     0  0
 18 19  1  0     0  0
  7  8  2  0     0  0
 19 20  1  0     0  0
  8  9  1  0     0  0
 19 21  2  0     0  0
  9 10  2  0     0  0
 20 22  1  0     0  0
  8 23  1  0     0  0
  1 11  1  0     0  0
  9 24  1  0     0  0
 10  2  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 22 27  1  0     0  0
  2  6  2  0     0  0
 12 13  1  0     0  0
  2  1  1  0     0  0
 13 14  2  0     0  0
  1  3  2  0     0  0
 22 31  1  0     0  0
 27 28  1  0     0  0
 28 29  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6

><pIC50 value against TTDS00270>
7.56863623584101

$$$$

  SciTegic04021211102D

 34 39  0  0  0  0            999 V2000
   16.1941   -7.3181    0.0000 C   0  0
   16.6106   -8.0346    0.0000 C   0  0
   17.0228   -7.3156    0.0000 C   0  0
   16.6143   -9.6840    0.0000 C   0  0
   17.3261   -8.4511    0.0000 C   0  0
   17.3245   -9.2739    0.0000 C   0  0
   18.0351   -9.6850    0.0000 C   0  0
   18.7479   -9.2743    0.0000 C   0  0
   18.7455   -8.4483    0.0000 C   0  0
   18.0342   -8.0410    0.0000 C   0  0
   15.9025   -9.2758    0.0000 C   0  0
   15.9026   -8.4465    0.0000 C   0  0
   15.1139   -8.1902    0.0000 N   0  0
   16.6155  -10.5087    0.0000 O   0  0
   15.1138   -9.5319    0.0000 C   0  0
   14.6293   -8.8635    0.0000 C   0  0
   13.8101   -8.9497    0.0000 C   0  0
   13.4741   -9.7037    0.0000 C   0  0
   13.9640  -10.3723    0.0000 C   0  0
   14.7815  -10.2827    0.0000 C   0  0
   12.6455   -9.7103    0.0000 C   0  0
   11.8208   -9.7131    0.0000 N   0  0
   19.4537   -8.0348    0.0000 N   0  0
   20.1690   -8.4470    0.0000 C   0  0
   20.8799   -8.0359    0.0000 C   0  0
   20.8815   -7.2109    0.0000 C   0  0
   20.1660   -6.7985    0.0000 C   0  0
   19.4491   -7.2114    0.0000 C   0  0
   21.5925   -6.8017    0.0000 N   0  0
   22.3063   -7.2167    0.0000 C   0  0
   23.0186   -6.8082    0.0000 C   0  0
   23.0234   -5.9832    0.0000 O   0  0
   22.3095   -5.5683    0.0000 C   0  0
   21.5910   -5.9783    0.0000 C   0  0
 15 16  2  0
 12  2  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
 11  4  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
 20 15  1  0
  4  6  1  0
  9 10  2  0
 21 22  3  0
 18 21  1  0
 23 24  1  0
 10  5  1  0
 11 12  2  0
  5  2  1  0
  2  1  1  0
  3  2  1  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9 23  1  0
 29 30  1  0
 13 16  1  0
 15 11  1  0
  5  6  2  0
  4 14  2  0
  6  7  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 26 29  1  0
M  END

><pIC50 value against TTDS00008>
6.11975822410452

><pIC50 value against TTDS00270>
5.52418358696868

$$$$

          05080814032D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
   -1.2673  -15.0488    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2685  -15.8757    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5540  -16.2882    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5558  -14.6362    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1590  -15.0452    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1593  -15.8757    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9493  -16.1321    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9488  -14.7884    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4386  -15.4638    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2324  -15.2069    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2332  -14.3724    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4400  -14.1139    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9011  -15.6914    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9003  -16.5159    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6842  -16.7715    0.0000 S   0  0  0  0  0  0           0  0  0
    4.1695  -16.1049    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6855  -15.4374    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5538  -17.1127    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.2678  -17.5251    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9819  -17.1131    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2676  -18.3496    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6958  -17.5255    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4076  -17.1147    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1194  -17.5236    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1234  -18.3485    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.4094  -18.7627    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6914  -18.3521    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8388  -18.7581    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 20 22  1  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 22 27  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  1  0     0  0
 13 14  2  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.03621217265444

><pIC50 value against TTDS00270>
5.36351210364664

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
   -2.1761  -10.3445    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1773  -11.1718    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4626  -11.5846    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4644   -9.9318    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7491  -10.3409    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7488  -11.1718    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0415  -11.4284    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0411  -10.0840    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5310  -10.7598    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3252  -10.5027    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3261   -9.6678    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5325   -9.4091    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9944  -10.9874    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9936  -11.8123    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7778  -12.0681    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2634  -11.4012    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792  -10.7334    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4624  -12.4095    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1766  -12.8221    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1764  -13.6470    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8949  -12.4059    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9814  -11.5856    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7883  -11.4143    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.2006  -12.1288    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6484  -12.7416    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1241  -10.6608    0.0000 C   0  0  0  0  0  0           0  0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 21 22  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 21  2  0     0  0
 19 21  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.22184874961636

><pIC50 value against TTDS00270>
6.04575749056067

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
    2.8286  -18.3620    0.0000 C   0  0
    2.8273  -19.1903    0.0000 C   0  0
    3.5409  -19.6037    0.0000 C   0  0
    4.2608  -19.1898    0.0000 C   0  0
    4.2577  -18.3581    0.0000 C   0  0
    3.5389  -17.9490    0.0000 C   0  0
    3.5351  -17.1233    0.0000 N   0  0
    4.2481  -16.7071    0.0000 C   0  0
    4.2443  -15.8814    0.0000 O   0  0
    4.9651  -17.1166    0.0000 N   0  0
    5.6783  -16.7005    0.0000 C   0  0
    6.3923  -17.1109    0.0000 C   0  0
    7.1050  -16.6954    0.0000 C   0  0
    7.1015  -15.8690    0.0000 C   0  0
    6.3796  -15.4596    0.0000 C   0  0
    5.6698  -15.8775    0.0000 C   0  0
    3.5396  -20.4258    0.0000 C   0  0
    4.2061  -21.5836    0.0000 S   0  0
    4.2934  -20.7627    0.0000 C   0  0
    3.3982  -21.7543    0.0000 C   0  0
    2.9912  -21.0407    0.0000 C   0  0
    2.1714  -21.0374    0.0000 C   0  0
    1.7578  -21.7470    0.0000 N   0  0
    2.1699  -22.4614    0.0000 C   0  0
    2.9883  -22.4612    0.0000 N   0  0
    1.7615  -20.3206    0.0000 N   0  0
    5.0090  -20.3508    0.0000 C   0  0
    7.8143  -15.4518    0.0000 Br  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
 19 27  1  0
  1  2  2  0
 14 28  1  0
M  END

><pIC50 value against TTDS00008>
6.92081875395237

><pIC50 value against TTDS00270>
7.32

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00008>
5.37335173152599

><pIC50 value against TTDS00270>
7.05060999335509

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -5.0095   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -4.7790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2951   -6.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1516   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4372   -4.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -4.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -4.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7454   -4.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9170   -5.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850   -3.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180   -4.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029   -3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -3.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9799   -4.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7869   -3.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389   -4.5624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -3.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898   -2.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0154   -2.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3479   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5633   -2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 12  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDS00270>
8

$$$$

          11280715532D 1   1.00000     0.00000     0

 42 47  0     0  0            999 V2000
   13.1937  -19.3919    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1924  -20.2195    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9054  -20.6324    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9035  -18.9791    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6216  -19.3879    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6222  -20.2149    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4089  -20.4700    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4079  -19.1319    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8888  -19.7993    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6724  -19.5483    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6755  -18.7255    0.0000 N   0  0  0  0  0  0           0  0  0
   15.8942  -18.4683    0.0000 N   0  0  0  0  0  0           0  0  0
   17.3379  -20.0358    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3321  -20.8569    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1158  -21.1151    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6034  -20.4495    0.0000 C   0  0  0  0  0  0           0  0  0
   18.1210  -19.7803    0.0000 S   0  0  0  0  0  0           0  0  0
   19.4284  -20.4527    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4774  -20.6310    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7660  -20.2104    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7650  -19.3926    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0494  -18.9728    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3376  -19.3819    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3337  -20.2068    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0478  -20.6211    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6245  -18.9669    0.0000 C   0  0  0  0  0  0           0  0  0
   19.8380  -21.1688    0.0000 N   0  0  3  0  0  0           0  0  0
   20.6630  -21.1721    0.0000 C   0  0  0  0  0  0           0  0  0
   21.0728  -21.8881    0.0000 N   0  0  0  0  0  0           0  0  0
   21.0784  -20.4592    0.0000 O   0  0  0  0  0  0           0  0  0
   21.8978  -21.8914    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3059  -22.6080    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1301  -22.6115    0.0000 C   0  0  0  0  0  0           0  0  0
   23.5462  -21.8982    0.0000 C   0  0  0  0  0  0           0  0  0
   23.1321  -21.1797    0.0000 C   0  0  0  0  0  0           0  0  0
   22.3093  -21.1797    0.0000 C   0  0  0  0  0  0           0  0  0
   19.4228  -21.8817    0.0000 C   0  0  0  0  0  0           0  0  0
   23.5395  -23.3279    0.0000 O   0  0  0  0  0  0           0  0  0
   23.1238  -24.0404    0.0000 C   0  0  3  0  0  0           0  0  0
   22.7057  -24.7498    0.0000 F   0  0  0  0  0  0           0  0  0
   23.8355  -24.4578    0.0000 F   0  0  0  0  0  0           0  0  0
   22.4113  -23.6245    0.0000 F   0  0  0  0  0  0           0  0  0
  5  4  1  0     0  0
 19 20  1  0     0  0
  4  1  2  0     0  0
 21 22  1  0     0  0
  5  6  2  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  2  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  1  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 27 37  1  0     0  0
 17 13  1  0     0  0
 33 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
  1  2  1  0     0  0
 39 41  1  0     0  0
  2 19  1  0     0  0
 39 42  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.56863623584101

><pIC50 value against TTDS00270>
7.2518119729938

$$$$

  CDK    9/16/09,9:52

 29 33  0  0  0  0  0  0  0  0999 V2000
   -4.2684   -3.8361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698   -4.6635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -5.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588   -3.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -3.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -4.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237   -5.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4134   -3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299   -3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -3.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7246   -3.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198   -2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -2.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4464   -4.6337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535   -3.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8704   -3.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872   -4.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -3.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -5.9035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2673   -6.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685   -7.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5556   -7.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -7.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368   -6.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 23 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10  5  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  3 24  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.51684079028302

><pIC50 value against TTDS00270>
6.27654432796481

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.5292   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.8125    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8167   -4.6375    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5292   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -4.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -2.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5292   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -7.1167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3792   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -0.0917    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.1000   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6542   -0.9167    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.2417   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -5.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9542   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9625   -5.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6750   -4.6375    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9 10  2  0     0  0
 10  7  1  0     0  0
 11 14  1  0     0  0
 12  4  1  0     0  0
 13 22  1  0     0  0
 14 16  2  0     0  0
 15  8  1  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 12  1  0     0  0
 19  5  1  0     0  0
 20  6  1  0     0  0
 21 23  1  0     0  0
 22 24  2  0     0  0
 23 18  2  0     0  0
 24 18  1  0     0  0
 25 19  2  0     0  0
 26 25  1  0     0  0
  4  3  1  0     0  0
 26 20  2  0     0  0
 11  8  2  0     0  0
 13 21  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.52287874528034

><pIC50 value against TTDS00270>
6.15490195998574

$$$$

  CDK    9/16/09,9:44

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7232   -9.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4393   -9.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4365   -8.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214   -7.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1505   -9.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1505  -10.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8643  -10.7026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5787  -10.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5748   -9.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -9.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0088   -9.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111   -8.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2952   -7.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5765   -8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -9.0575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2947   -9.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8674  -11.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1522  -11.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1527  -12.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5797  -11.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5838  -12.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8693  -13.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624   -7.8129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8568   -8.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4366  -10.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8750  -14.0013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2058  -14.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4668  -15.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2945  -15.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5422  -14.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
 27 28  2  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
 26 27  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 26  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.46852108295775

><pIC50 value against TTDS00270>
8

$$$$

          05080814032D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -2.1751    1.4242    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1763    0.5973    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4619    0.1847    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4637    1.8367    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7488    1.4279    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7485    0.5972    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0415    0.3408    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0411    1.6847    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5308    1.0091    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3246    1.2662    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3255    2.1006    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5323    2.3591    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9934    0.7815    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9926   -0.0430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7765   -0.2985    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2619    0.3680    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7779    1.0355    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4617   -0.6398    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1756   -1.0523    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1754   -1.8768    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8898   -0.6402    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6038   -1.0527    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3179   -0.6406    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 19 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.18708664335714

><pIC50 value against TTDS00270>
5.59345981956605

$$$$

  SciTegic04021211102D

 35 40  0  0  0  0            999 V2000
   -0.9915  -13.2807    0.0000 C   0  0
   -0.5749  -13.9973    0.0000 C   0  0
   -0.1627  -13.2782    0.0000 C   0  0
   -0.5712  -15.6469    0.0000 C   0  0
    0.1407  -14.4139    0.0000 C   0  0
    0.1391  -15.2368    0.0000 C   0  0
    0.8498  -15.6479    0.0000 C   0  0
    1.5628  -15.2372    0.0000 C   0  0
    1.5604  -14.4111    0.0000 C   0  0
    0.8490  -14.0037    0.0000 C   0  0
   -1.2830  -15.2387    0.0000 C   0  0
   -1.2830  -14.4093    0.0000 C   0  0
   -2.0719  -14.1529    0.0000 N   0  0
   -0.5700  -16.4718    0.0000 O   0  0
   -2.0719  -15.4949    0.0000 C   0  0
   -2.5566  -14.8263    0.0000 C   0  0
   -3.3758  -14.9126    0.0000 C   0  0
   -3.7120  -15.6666    0.0000 C   0  0
   -3.2219  -16.3354    0.0000 C   0  0
   -2.4043  -16.2458    0.0000 C   0  0
   -4.5406  -15.6732    0.0000 C   0  0
   -5.3654  -15.6761    0.0000 N   0  0
    2.2687  -13.9975    0.0000 N   0  0
    2.9842  -14.4098    0.0000 C   0  0
    3.6951  -13.9986    0.0000 C   0  0
    3.6967  -13.1734    0.0000 C   0  0
    2.9812  -12.7610    0.0000 C   0  0
    2.2641  -13.1739    0.0000 C   0  0
    4.4078  -12.7642    0.0000 N   0  0
    5.1218  -13.1792    0.0000 C   0  0
    5.8343  -12.7707    0.0000 C   0  0
    5.8390  -11.9456    0.0000 O   0  0
    5.1251  -11.5305    0.0000 C   0  0
    4.4063  -11.9407    0.0000 C   0  0
    2.2776  -15.6489    0.0000 C   0  0
 12  2  1  0
 16 17  1  0
  7  8  2  0
 17 18  2  0
 11  4  1  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
 20 15  1  0
  4  6  1  0
  9 10  2  0
 21 22  3  0
 18 21  1  0
 23 24  1  0
 10  5  1  0
 11 12  2  0
  5  2  1  0
  2  1  1  0
  3  2  1  0
 12 13  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9 23  1  0
 29 30  1  0
 13 16  1  0
 15 11  1  0
  5  6  2  0
  4 14  2  0
  6  7  1  0
 29 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 26 29  1  0
 15 16  2  0
  8 35  1  0
M  END

><pIC50 value against TTDS00008>
6.73048705578208

><pIC50 value against TTDS00270>
5.97592501269257

$$$$

  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 TTDS00270>
5.95585237912128

$$$$

  SciTegic12131016252D

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

><pIC50 value against TTDS00008>
5.48545224733971

><pIC50 value against TTDS00270>
5.86966623150499

$$$$

          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 TTDS00270>
7.92081875395237

$$$$

          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 TTDS00270>
7.65757731917779

$$$$

  CDK    9/16/09,9:52

 30 34  0  0  0  0  0  0  0  0999 V2000
    7.6846   -4.9362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6833   -5.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963   -6.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3943   -4.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1124   -4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1135   -5.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8294   -6.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5448   -5.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5397   -4.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8232   -4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2491   -4.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9665   -4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6779   -4.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6731   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9509   -3.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425   -3.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5243   -3.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3948   -4.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3997   -5.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1068   -4.4922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8236   -4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2405   -5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6487   -4.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016   -7.0037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6857   -7.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6845   -8.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3975   -8.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134   -8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1164   -7.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8308   -7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 23 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10  5  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
 11 12  2  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
  3 24  1  0  0  0  0 
  6  7  1  0  0  0  0 
 29 30  1  1  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.06788152797088

><pIC50 value against TTDS00270>
5.69745262751252

$$$$

  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 TTDS00270>
5.1331221856625

$$$$

          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 TTDS00270>
6.66554624884907

$$$$

  SciTegic01161211232D

 33 36  0  0  0  0            999 V2000
   -0.3572   -0.4125    0.0000 C   0  0
    0.3572   -0.8250    0.0000 C   0  0
    1.0717   -0.4125    0.0000 C   0  0
    1.7862   -0.8250    0.0000 C   0  0
    1.7862   -1.6500    0.0000 C   0  0
    1.0717   -2.0625    0.0000 C   0  0
    0.3572   -1.6500    0.0000 C   0  0
   -0.3572    0.4125    0.0000 O   0  0
   -1.0717   -0.8250    0.0000 N   0  0
   -1.7862   -0.4125    0.0000 C   0  0
   -2.5006   -0.8250    0.0000 C   0  0
   -3.2151   -0.4125    0.0000 C   0  0
   -3.2151    0.4125    0.0000 C   0  0
   -2.5006    0.8250    0.0000 C   0  0
   -1.7862    0.4125    0.0000 C   0  0
   -3.9296   -0.8250    0.0000 C   0  0
   -4.6441   -1.2375    0.0000 F   0  0
   -4.3421   -0.1105    0.0000 F   0  0
   -3.5171   -1.5395    0.0000 F   0  0
    2.5006   -0.4125    0.0000 N   0  0
    3.2151   -0.8250    0.0000 C   0  0
    3.9296   -0.4125    0.0000 C   0  0
    4.6441   -0.8250    0.0000 C   0  0
    4.6441   -1.6500    0.0000 C   0  0
    3.9296   -2.0625    0.0000 C   0  0
    3.2151   -1.6500    0.0000 N   0  0
    4.6441    1.6500    0.0000 C   0  0
    4.6441    0.8250    0.0000 N   0  0
    3.9296    0.4125    0.0000 C   0  0
    3.2151    0.8250    0.0000 C   0  0
    3.2151    1.6500    0.0000 C   0  0
    3.9296    2.0625    0.0000 N   0  0
    2.5006   -2.0625    0.0000 C   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  1  8  2  0
  1  9  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 10 15  2  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 12 16  1  0
  9 10  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 21 26  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 22 29  1  0
 20 21  1  0
  4 20  1  0
  5 33  1  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00270>
7.60205999132796

$$$$

          11280715482D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    1.9625   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -4.7375    0.0000 S   0  0  0  0  0  0           0  0  0
    4.7167   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -4.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -3.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.9917    0.6208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0375   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.3000    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5292   -4.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8042    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2500   -2.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6125   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0792    1.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8000   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2917   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1417    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3292    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1792    2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  4  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16  3  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 22  1  0     0  0
 21 15  1  0     0  0
 22 18  2  0     0  0
 23 17  1  0     0  0
 24 21  2  0     0  0
 25 28  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 16  1  0     0  0
 29 26  2  0     0  0
 30 24  1  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 20 23  2  0     0  0
 29 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.72124639904717

><pIC50 value against TTDS00270>
7.43179827593301

$$$$

  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 TTDS00270>
7.3767507096021

$$$$

          11290713132D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    2.8985   -3.5416    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8974   -4.3690    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6122   -4.7819    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3286   -4.3685    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3258   -3.5380    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6104   -3.1289    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1826   -4.7809    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4615   -5.1896    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7436   -5.5962    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0356   -5.1739    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6817   -5.5797    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6890   -6.4056    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0271   -6.8239    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7415   -6.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4064   -6.8131    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0438   -4.7799    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0450   -5.6049    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7576   -4.3663    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4727   -4.7777    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4693   -5.6011    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1836   -6.0124    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8984   -5.5987    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8944   -4.7694    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1796   -4.3619    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1845   -6.8374    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1791   -7.6583    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0095   -6.8396    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3595   -6.8392    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1740   -3.5369    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8859   -3.1258    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8824   -2.3044    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1669   -1.8929    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4534   -2.3090    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4554   -3.1366    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0387   -3.1228    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5956   -1.8898    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3113   -2.3002    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5932   -1.0648    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  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
  7  8  3  0     0  0
  5 35  1  0     0  0
 16 17  2  0     0  0
 31 36  1  6     0  0
 36 37  1  0     0  0
 16 18  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.98716277529483

><pIC50 value against TTDS00270>
5.55284196865778

$$$$

  SciTegic01161211222D

 32 35  0  0  0  0            999 V2000
   12.7133  -25.3609    0.0000 C   0  0
   12.7120  -26.1886    0.0000 C   0  0
   13.4250  -26.6015    0.0000 C   0  0
   14.1444  -26.1880    0.0000 C   0  0
   14.1413  -25.3569    0.0000 C   0  0
   13.4230  -24.9482    0.0000 C   0  0
   13.4192  -24.1231    0.0000 N   0  0
   14.1317  -23.7072    0.0000 C   0  0
   14.1279  -22.8821    0.0000 O   0  0
   14.8482  -24.1164    0.0000 N   0  0
   15.5608  -23.7006    0.0000 C   0  0
   16.2743  -24.1107    0.0000 C   0  0
   16.9864  -23.6955    0.0000 C   0  0
   16.9830  -22.8697    0.0000 C   0  0
   16.2615  -22.4607    0.0000 C   0  0
   15.5523  -22.8782    0.0000 C   0  0
   13.4237  -27.4231    0.0000 C   0  0
   14.0897  -28.5800    0.0000 S   0  0
   14.1769  -27.7597    0.0000 C   0  0
   13.2825  -28.7505    0.0000 C   0  0
   12.8757  -28.0375    0.0000 C   0  0
   12.0566  -28.0342    0.0000 C   0  0
   11.6433  -28.7433    0.0000 N   0  0
   12.0550  -29.4571    0.0000 C   0  0
   12.8728  -29.4569    0.0000 N   0  0
   11.6469  -27.3179    0.0000 N   0  0
   14.8920  -27.3480    0.0000 C   0  0
   17.7026  -24.1051    0.0000 C   0  0
   15.6059  -27.7615    0.0000 C   0  0
   16.3209  -27.3498    0.0000 C   0  0
   17.0350  -27.7633    0.0000 N   0  0
   16.3220  -26.5248    0.0000 O   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
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 30 32  2  0
M  END

><pIC50 value against TTDS00008>
7.77

><pIC50 value against TTDS00270>
6.8

$$$$

  SciTegic12011114592D

 33 38  0  0  0  0            999 V2000
   -0.9671  -12.0167    0.0000 C   0  0
   -0.9671  -10.3667    0.0000 C   0  0
   -0.2551  -10.7833    0.0000 C   0  0
   -0.2567  -11.6065    0.0000 C   0  0
    0.4542  -12.0177    0.0000 C   0  0
    1.1673  -11.6068    0.0000 C   0  0
    1.1649  -10.7805    0.0000 C   0  0
    0.4533  -10.3731    0.0000 C   0  0
    1.8733  -10.3668    0.0000 N   0  0
    2.5889  -10.7792    0.0000 C   0  0
    3.3000  -10.3680    0.0000 C   0  0
    3.3016   -9.5426    0.0000 N   0  0
    2.5859   -9.1302    0.0000 C   0  0
    1.8687   -9.5432    0.0000 C   0  0
    4.0137   -9.1342    0.0000 C   0  0
    4.8105   -9.3482    0.0000 C   0  0
    5.0245   -8.5514    0.0000 O   0  0
    4.2277   -8.3374    0.0000 C   0  0
   -1.3875   -9.6500    0.0000 C   0  0
   -0.5625   -9.6500    0.0000 C   0  0
   -0.9659  -12.8417    0.0000 O   0  0
   -1.6792  -11.6083    0.0000 C   0  0
   -1.6838  -10.7788    0.0000 C   0  0
   -2.4741  -10.5268    0.0000 N   0  0
   -2.4667  -11.8690    0.0000 C   0  0
   -2.9543  -11.2010    0.0000 C   0  0
   -3.7747  -11.2900    0.0000 C   0  0
   -4.1085  -12.0465    0.0000 C   0  0
   -3.6158  -12.7147    0.0000 C   0  0
   -2.7971  -12.6223    0.0000 C   0  0
   -4.9319  -12.1414    0.0000 C   0  0
   -5.7519  -12.2319    0.0000 N   0  0
    1.8821  -12.0186    0.0000 C   0  0
  3  2  1  0
  6  7  1  0
  7  8  2  0
 16 17  1  0
 17 18  1  0
 18 15  1  0
 12 15  1  0
  8  3  1  0
  2 19  1  0
  9 10  1  0
  2 20  1  0
 23  2  1  0
  1 21  2  0
 22 23  2  0
  3  4  2  0
 22  1  1  0
  4  5  1  0
 23 24  1  0
 24 26  1  0
 25 22  1  0
  1  4  1  0
  5  6  2  0
 25 26  2  0
  9 14  1  0
 26 27  1  0
 10 11  1  0
 27 28  2  0
 11 12  1  0
 28 29  1  0
 12 13  1  0
 29 30  2  0
 30 25  1  0
 13 14  1  0
  7  9  1  0
 31 32  3  0
 28 31  1  0
 15 16  1  0
  6 33  1  0
M  END

><pIC50 value against TTDS00008>
7.21609642072726

><pIC50 value against TTDS00270>
7.30277065724028

$$$$

          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 TTDS00270>
6.75696195131371

$$$$

  SciTegic01161211253D

 26 29  0  0  0  0            999 V2000
   14.3152    0.2334    0.0000 N   0  0
   14.3141   -0.5940    0.0000 C   0  0
   15.0289   -1.0069    0.0000 N   0  0
   15.0271    0.6461    0.0000 C   0  0
   15.7425    0.2370    0.0000 C   0  0
   15.7427   -0.5894    0.0000 C   0  0
   16.5288   -0.8446    0.0000 N   0  0
   17.0145   -0.1758    0.0000 C   0  0
   16.5284    0.4926    0.0000 N   0  0
   15.0246    1.4711    0.0000 N   0  0
   14.3089    1.8815    0.0000 C   0  0
   14.3098    2.7058    0.0000 C   0  0
   13.5950    3.1160    0.0000 C   0  0
   12.8807    2.7014    0.0000 C   0  0
   12.8859    1.8721    0.0000 C   0  0
   13.6013    1.4655    0.0000 C   0  0
   13.6006   -1.0076    0.0000 N   0  0
   12.8866   -0.5923    0.0000 C   0  0
   12.1739   -1.0007    0.0000 C   0  0
   12.1690   -1.8261    0.0000 O   0  0
   12.8830   -2.2413    0.0000 C   0  0
   13.6019   -1.8313    0.0000 C   0  0
   12.1645    3.1108    0.0000 S   0  0
   11.4518    2.6952    0.0000 N   0  0
   11.5750    3.7000    0.0000 O   0  0
   12.5708    3.8292    0.0000 O   0  0
  2  3  1  0
 12 13  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
 16 11  1  0
 17 18  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  4 10  1  0
 17 22  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
  2 17  1  0
  5  6  1  0
 14 23  1  0
 10 11  1  0
 23 24  1  0
 23 25  2  0
 11 12  2  0
 23 26  2  0
M  END

><pIC50 value against TTDS00008>
5

><pIC50 value against TTDS00270>
5.86966623150499

$$$$

          11280715532D 1   1.00000     0.00000     0

 37 42  0     0  0            999 V2000
   -2.6828  -21.1198    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6841  -21.9474    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9711  -22.3603    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9731  -20.7070    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2550  -21.1158    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2544  -21.9427    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4677  -22.1978    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4686  -20.8598    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0123  -21.5273    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7957  -21.2761    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7990  -20.4535    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0176  -20.1962    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4612  -21.7638    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4556  -22.5849    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2393  -22.8430    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7269  -22.1774    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2445  -21.5081    0.0000 S   0  0  0  0  0  0           0  0  0
    3.5519  -22.1807    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9615  -22.8968    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7865  -22.8999    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1962  -23.6160    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2017  -22.1870    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0212  -23.6192    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4293  -24.3359    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2536  -24.3394    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6697  -23.6261    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2555  -22.9076    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4326  -22.9075    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3977  -20.7079    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1118  -21.1210    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8257  -20.7079    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5377  -21.1175    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.5412  -21.9428    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.8265  -22.3570    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1084  -21.9457    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.2569  -22.3533    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0132  -25.0482    0.0000 C   0  0  0  0  0  0           0  0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 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
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 24 37  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.79860287567955

><pIC50 value against TTDS00270>
6.17134010346468

$$$$

  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 TTDS00270>
6.39040559077478

$$$$

  SciTegic01161211222D

 31 34  0  0  0  0            999 V2000
    3.3492   -8.3150    0.0000 C   0  0
    3.3479   -9.1427    0.0000 C   0  0
    4.0609   -9.5555    0.0000 C   0  0
    4.7803   -9.1421    0.0000 C   0  0
    4.7772   -8.3110    0.0000 C   0  0
    4.0590   -7.9021    0.0000 C   0  0
    4.0551   -7.0770    0.0000 N   0  0
    4.7677   -6.6612    0.0000 C   0  0
    4.7638   -5.8361    0.0000 O   0  0
    5.4842   -7.0704    0.0000 N   0  0
    6.1968   -6.6544    0.0000 C   0  0
    6.9103   -7.0647    0.0000 C   0  0
    7.6224   -6.6495    0.0000 C   0  0
    7.6190   -5.8235    0.0000 C   0  0
    6.8976   -5.4145    0.0000 C   0  0
    6.1883   -5.8321    0.0000 C   0  0
    4.0596  -10.3772    0.0000 C   0  0
    4.7256  -11.5342    0.0000 S   0  0
    4.8129  -10.7137    0.0000 C   0  0
    3.9184  -11.7047    0.0000 C   0  0
    3.5115  -10.9915    0.0000 C   0  0
    2.6924  -10.9882    0.0000 C   0  0
    2.2791  -11.6973    0.0000 N   0  0
    2.6909  -12.4113    0.0000 C   0  0
    3.5087  -12.4111    0.0000 N   0  0
    2.2827  -10.2720    0.0000 N   0  0
    5.5279  -10.3022    0.0000 C   0  0
    8.3387   -7.0591    0.0000 C   0  0
    6.2419  -10.7156    0.0000 C   0  0
    6.9570  -10.3039    0.0000 O   0  0
    7.6711  -10.7174    0.0000 C   0  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
 19 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
M  END

><pIC50 value against TTDS00008>
7.19382002601611

><pIC50 value against TTDS00270>
6.44369749923271

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.7039   -2.8735    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4203   -2.4602    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4175   -1.6297    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7021   -1.2205    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6968   -0.3984    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4117    0.0156    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4096    0.8399    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6933    1.2510    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9777    0.8320    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9833    0.0091    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2020   -2.7155    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9891   -2.4607    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9888   -1.6327    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2006   -1.3785    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7165   -2.0502    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9434   -0.5947    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6898    2.0760    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4024    2.4916    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1187    2.0822    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3989    3.3166    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8314    2.4978    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5442    2.0846    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2563    2.4995    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2532    3.3254    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5320    3.7346    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8227    3.3174    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5255    4.5596    0.0000 F   0  0  0  0  0  0           0  0  0
    7.9654    3.7419    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>
7.82390874094432

><pIC50 value against TTDS00270>
7.92081875395237

$$$$

  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 TTDS00270>
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 TTDS00270>
8

$$$$

          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 TTDS00270>
6.39794000867204

$$$$

  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 TTDS00270>
7.88605664769316

$$$$

          11280715532D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
    2.4662  -17.0136    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4652  -17.8409    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1802  -18.2519    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1785  -16.5989    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1762  -15.7738    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8939  -17.0102    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8940  -17.8364    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6800  -18.0905    0.0000 S   0  0  0  0  0  0           0  0  0
    5.1672  -17.4212    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6799  -16.7522    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9335  -15.9672    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7392  -15.8019    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9968  -15.0178    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4431  -14.4028    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6324  -14.5810    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3824  -15.3610    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6958  -13.6175    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5026  -13.4456    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7592  -12.6604    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0569  -14.0590    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5661  -12.4885    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1123  -13.1023    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9186  -12.9309    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1758  -12.1449    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167  -11.5302    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8126  -11.7047    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4726  -13.5407    0.0000 C   0  0  3  0  0  0           0  0  0
   10.0524  -14.1199    0.0000 F   0  0  0  0  0  0           0  0  0
    8.8734  -14.1103    0.0000 F   0  0  0  0  0  0           0  0  0
   10.0769  -12.9805    0.0000 F   0  0  0  0  0  0           0  0  0
  3  7  2  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  6  4  2  0     0  0
 14 17  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  1  0     0  0
  8  9  1  0     0  0
 18 20  2  0     0  0
  9 10  2  0     0  0
 19 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  2  3  1  0     0  0
 27 29  1  0     0  0
 13 14  1  0     0  0
 27 30  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.39794000867204

><pIC50 value against TTDS00270>
7.74472749489669

$$$$

  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 TTDS00270>
7.58502665202918

$$$$

          11280715392D 1   1.00000     0.00000     0

 37 40  0     0  0            999 V2000
    5.7042   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -0.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4167   -3.2667    0.0000 N   0  0  0  0  0  0           0  0  0
   12.1750   -0.7750    0.0000 C   0  0  3  0  0  0           0  0  0
   11.4417   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792    0.8708    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4292    0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7167   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0000    0.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5542   -3.2792    0.0000 O   0  0  0  0  0  0           0  0  0
   10.7042    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.8667    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8417   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8417    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -0.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.5792   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7667   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9042   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -2.0417    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  2  0     0  0
  6  3  1  0     0  0
  7  6  2  0     0  0
  8  4  1  0     0  0
  9  2  1  0     0  0
 10 11  1  0     0  0
 11 14  2  0     0  0
 12 18  1  0     0  0
 13 22  2  0     0  0
 14 23  1  0     0  0
 15  4  2  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
 18 27  1  0     0  0
 19 15  1  0     0  0
 20  6  1  0     0  0
 21  7  1  0     0  0
 22 17  1  0     0  0
 23 17  2  0     0  0
 24 34  1  0     0  0
 25 16  2  0     0  0
 26 16  1  0     0  0
 27 26  2  0     0  0
 28 25  1  0     0  0
 29 35  1  0     0  0
 30 10  1  0     0  0
 31 10  1  0     0  0
 32 10  1  0     0  0
 33 24  1  0     0  0
 34 36  1  0     0  0
 35 33  1  0     0  0
 36 21  1  0     0  0
 37 20  1  0     0  0
  9 19  2  0     0  0
  7  5  1  0     0  0
 28 18  2  0     0  0
 13 11  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.08092190762393

><pIC50 value against TTDS00270>
7

$$$$

  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 TTDS00270>
7.55284196865778

$$$$

          11280715422D 1   1.00000     0.00000     0

 34 37  0     0  0            999 V2000
   -2.2583   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2583   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.9625   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6833   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1208    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1083    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
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   -4.4083   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6292    0.1708    0.0000 F   0  0  0  0  0  0           0  0  0
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   -4.4083   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  7  1  0     0  0
 11  4  1  0     0  0
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 13 15  2  0     0  0
 14 10  1  0     0  0
 15 19  1  0     0  0
 16  5  1  0     0  0
 17 14  2  0     0  0
 18  3  1  0     0  0
 19 16  1  0     0  0
 20  2  2  0     0  0
 21 28  1  0     0  0
 22 10  2  0     0  0
 23 29  2  0     0  0
 24  5  2  0     0  0
 25 14  1  0     0  0
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 27 24  1  0     0  0
 28 19  2  0     0  0
 29 22  1  0     0  0
 30 11  1  0     0  0
 31 12  1  0     0  0
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 33 30  1  0     0  0
 34 31  1  0     0  0
 27 18  2  0     0  0
 12  8  1  0     0  0
  9 13  1  0     0  0
 23 17  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9.04575749056067

><pIC50 value against TTDS00270>
7.39794000867204

$$$$

  CDK    9/16/09,9:52

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.0787  -18.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0774  -19.0598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904  -19.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7885  -17.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5076  -19.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236  -19.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9389  -19.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339  -18.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2173  -17.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6434  -17.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7889  -18.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7938  -19.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5009  -17.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2179  -18.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6347  -18.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0430  -18.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7912  -20.2977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5060  -20.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5067  -21.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2201  -20.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011  -22.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3317  -21.5370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6818  -21.5344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
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 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 23 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
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 25 26  1  6  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 26 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.29670862188134

><pIC50 value against TTDS00270>
5.9303319030884

$$$$

  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
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   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
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   11.3280   -5.8632    0.0000 C   0  0
   10.6120   -5.4534    0.0000 C   0  0
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    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 TTDS00270>
5.38721614328026

$$$$

  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
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   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

><pIC50 value against TTDS00008>
8.53760200210104

><pIC50 value against TTDS00270>
8.09691001300806

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
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  6  1  2  0  0  0  0
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  5 29  1  0  0  0  0
  6 22  1  0  0  0  0
 30 29  1  0  0  0  0
 35 30  1  1  0  0  0
 35 31  1  0  0  0  0
 34 35  1  0  0  0  0
 36 31  1  0  0  0  0
 32 31  1  0  0  0  0
 33 34  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
8.55284196865778

><pIC50 value against TTDS00270>
7.52287874528034

$$$$

          11280715542D 1   1.00000     0.00000     0

 23 27  0     0  0            999 V2000
   -3.2327    2.5437    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2340    1.7162    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5210    1.3032    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5230    2.9565    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8049    2.5477    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8044    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0177    1.4657    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0186    2.8037    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5377    2.1362    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2457    2.3874    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2490    3.2100    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5324    3.4673    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9112    1.8997    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9056    1.0786    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6892    0.8206    0.0000 S   0  0  0  0  0  0           0  0  0
    2.1768    1.4862    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6945    2.1554    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9475    2.9556    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6615    2.5430    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4500    2.7872    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.9228    2.1112    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4259    1.4525    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.6461    1.7217    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
  2  3  1  0     0  0
 10 13  1  0     0  0
 13 14  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
  8  9  2  0     0  0
  1 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 19  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.83268266525182

><pIC50 value against TTDS00270>
6.98716277529483

$$$$

  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 TTDS00270>
8.34678748622466

$$$$

  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
   -0.1086   -1.4692    0.0000 C   0  0
   -0.1104    0.1836    0.0000 C   0  0
    0.6050   -0.2255    0.0000 C   0  0
    0.6052   -1.0517    0.0000 C   0  0
    1.3911   -1.3069    0.0000 N   0  0
    1.8768   -0.6383    0.0000 C   0  0
    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 TTDS00270>
8.22184874961636

$$$$

  SciTegic12111210002D

 31 34  0  0  0  0            999 V2000
    4.8500   -3.1792    0.0000 C   0  0
    4.8500   -4.0042    0.0000 C   0  0
    6.9917   -6.8917    0.0000 S   0  0
    5.6375   -4.2542    0.0000 N   0  0
    6.1167   -3.5917    0.0000 N   0  0
    3.4250   -5.6542    0.0000 N   0  0
    5.6375   -2.9292    0.0000 C   0  0
    4.1375   -4.4167    0.0000 C   0  0
    3.4167   -4.0042    0.0000 C   0  0
    2.7042   -5.2417    0.0000 C   0  0
    3.4250   -6.4792    0.0000 C   0  0
    6.2792   -6.4792    0.0000 C   0  0
    4.1375   -2.7667    0.0000 C   0  0
    2.7042   -4.4167    0.0000 N   0  0
    3.4167   -3.1792    0.0000 C   0  0
    5.5667   -6.8917    0.0000 C   0  0
    4.1375   -6.8917    0.0000 N   0  0
    2.7042   -6.8917    0.0000 N   0  0
    7.7042   -7.3042    0.0000 O   0  0
    6.2792   -7.3042    0.0000 O   0  0
    1.9917   -5.6542    0.0000 C   0  0
    4.8542   -6.4792    0.0000 C   0  0
    7.7042   -6.4792    0.0000 N   0  0
    6.2792   -5.6542    0.0000 C   0  0
    5.5667   -5.2417    0.0000 C   0  0
    1.9917   -6.4792    0.0000 C   0  0
    6.9417   -3.5917    0.0000 C   0  0
    4.8542   -5.6542    0.0000 C   0  0
    5.8917   -2.1417    0.0000 C   0  0
    1.9917   -4.0042    0.0000 C   0  0
    6.9917   -5.2417    0.0000 C   0  0
  2  1  1  0
  3 12  1  0
  4  2  2  0
  5  7  1  0
  6 10  2  0
  7  1  2  0
  8  2  1  0
  9 15  1  0
 10 14  1  0
 11  6  1  0
 12 16  1  0
 13  1  1  0
 14  9  1  0
 15 13  2  0
 16 22  2  0
 17 11  1  0
 18 26  1  0
 19  3  2  0
 20  3  2  0
 21 10  1  0
 22 17  1  0
 23  3  1  0
 24 25  1  0
 25 28  2  0
 26 21  2  0
 27  5  1  0
 28 22  1  0
 29  7  1  0
 30 14  1  0
 31 24  1  0
  5  4  1  0
  8  9  2  0
 11 18  2  0
 24 12  2  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00270>
7.13076828026902

$$$$

  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
 14 30  1  0  0  0  0
 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 TTDS00270>
6.21467016498923

$$$$

  SciTegic02211115552D

 28 31  0  0  0  0            999 V2000
   -4.3473  -15.5375    0.0000 C   0  0
   -4.3484  -16.3648    0.0000 C   0  0
   -3.6336  -16.7777    0.0000 C   0  0
   -3.6354  -15.1247    0.0000 C   0  0
   -2.9200  -15.5338    0.0000 C   0  0
   -2.9198  -16.3649    0.0000 C   0  0
   -2.1293  -16.6215    0.0000 N   0  0
   -1.6410  -15.9490    0.0000 C   0  0
   -2.1301  -15.2775    0.0000 C   0  0
   -0.8160  -15.9487    0.0000 O   0  0
   -1.7366  -14.5524    0.0000 C   0  0
   -0.9119  -14.5307    0.0000 C   0  0
   -0.4099  -15.1845    0.0000 N   0  0
   -0.4472  -13.8511    0.0000 C   0  0
   -0.7248  -13.0742    0.0000 C   0  0
    0.3452  -14.0834    0.0000 C   0  0
    0.3665  -14.9083    0.0000 C   0  0
    1.0875  -15.3002    0.0000 C   0  0
    1.7920  -14.8716    0.0000 C   0  0
    1.7707  -14.0466    0.0000 N   0  0
    1.0450  -13.6503    0.0000 C   0  0
    1.0226  -12.8256    0.0000 O   0  0
    2.4748  -13.6165    0.0000 C   0  0
    3.1992  -14.0112    0.0000 C   0  0
    3.9033  -13.5811    0.0000 N   0  0
    4.6277  -13.9758    0.0000 C   0  0
    3.8828  -12.7564    0.0000 C   0  0
   -5.0618  -15.1251    0.0000 F   0  0
  3  6  2  0
 12 13  1  0
 16 14  1  0
 14 12  2  0
  1  2  2  0
 14 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 20 23  1  0
  9 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 13 17  1  0
 25 27  1  0
  2  3  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDS00270>
9

$$$$

  SciTegic01161211223D

 27 29  0  0  0  0            999 V2000
    7.1384   -1.4221    0.0000 C   0  0
    7.1372   -2.2503    0.0000 C   0  0
    7.8528   -2.6634    0.0000 C   0  0
    7.8510   -1.0089    0.0000 C   0  0
    8.5669   -1.4185    0.0000 C   0  0
    8.5677   -2.2461    0.0000 C   0  0
    9.2837   -2.6574    0.0000 N   0  0
    9.9946   -1.4115    0.0000 O   0  0
    9.2781   -1.0039    0.0000 C   0  0
    9.2737   -0.1782    0.0000 N   0  0
    9.9866    0.2385    0.0000 C   0  0
   10.6993   -0.1741    0.0000 C   0  0
   11.4117    0.2419    0.0000 C   0  0
   11.4078    1.0686    0.0000 C   0  0
   10.6855    1.4774    0.0000 C   0  0
    9.9760    1.0592    0.0000 C   0  0
    9.2854   -3.4832    0.0000 C   0  0
   10.0014   -3.8946    0.0000 C   0  0
    9.9997   -4.7179    0.0000 C   0  0
   10.7149   -5.1292    0.0000 C   0  0
   11.4301   -4.7148    0.0000 N   0  0
   11.4257   -3.8847    0.0000 C   0  0
   10.7100   -3.4772    0.0000 C   0  0
   10.6782    2.3032    0.0000 C   0  0
   10.6722    3.1321    0.0000 F   0  0
    9.8524    2.2966    0.0000 F   0  0
   11.5039    2.3067    0.0000 F   0  0
  3  6  2  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
 16 11  1  0
  5  4  2  0
  7 17  1  0
  8  9  2  0
 17 18  1  0
  9  5  1  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
  2  3  1  0
 15 24  1  0
 11 12  2  0
 24 25  1  0
  5  6  1  0
 24 26  1  0
 12 13  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00008>
8.92081875395237

><pIC50 value against TTDS00270>
6.62708799702989

$$$$

  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 TTDS00270>
7.06550154875643

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
   -3.7139   -7.7227    0.0000 C   0  0
   -3.7153   -8.5503    0.0000 C   0  0
   -3.0023   -8.9631    0.0000 C   0  0
   -2.2830   -8.5498    0.0000 C   0  0
   -2.2862   -7.7187    0.0000 C   0  0
   -3.0042   -7.3099    0.0000 C   0  0
   -3.0082   -6.4849    0.0000 N   0  0
   -2.2956   -6.0691    0.0000 C   0  0
   -2.2995   -5.2441    0.0000 O   0  0
   -1.5792   -6.4783    0.0000 N   0  0
   -0.8668   -6.0624    0.0000 C   0  0
   -0.1532   -6.4726    0.0000 C   0  0
    0.5588   -6.0574    0.0000 C   0  0
    0.5554   -5.2316    0.0000 C   0  0
   -0.1661   -4.8226    0.0000 C   0  0
   -0.8751   -5.2402    0.0000 C   0  0
    1.2750   -6.4670    0.0000 C   0  0
   -3.0037   -9.7881    0.0000 C   0  0
   -3.0075  -11.4327    0.0000 C   0  0
   -2.2900  -11.0169    0.0000 C   0  0
   -2.2918  -10.1941    0.0000 C   0  0
   -3.7219  -11.0182    0.0000 C   0  0
   -3.7210  -10.1908    0.0000 C   0  0
   -4.5075   -9.9343    0.0000 C   0  0
   -4.9945  -10.6031    0.0000 N   0  0
   -4.5089  -11.2728    0.0000 N   0  0
   -4.7616   -9.1495    0.0000 N   0  0
   -3.0078  -12.2576    0.0000 C   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>
8.52287874528034

><pIC50 value against TTDS00270>
8

$$$$

          11280715532D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    6.6630    2.5394    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6617    1.7117    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3747    1.2987    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3728    2.9521    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0910    2.5434    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0915    1.7163    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8783    1.4612    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8773    2.7993    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3583    2.1319    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1418    2.3830    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1450    3.2058    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3636    3.4630    0.0000 N   0  0  0  0  0  0           0  0  0
   10.8074    1.8954    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8017    1.0742    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5853    0.8160    0.0000 S   0  0  0  0  0  0           0  0  0
   12.0730    1.4817    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5906    2.1510    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9482    2.9513    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2341    2.5386    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5185    2.9585    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8067    2.5494    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8027    1.7244    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5169    1.3101    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2351    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0868    1.3142    0.0000 C   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
  2  3  1  0     0  0
 10 13  1  0     0  0
 13 14  2  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
  8  9  2  0     0  0
  1 18  1  0     0  0
  1  2  2  0     0  0
 18 19  1  0     0  0
 19 20  1  0     0  0
  5  4  2  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 19 24  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 10 11  2  0     0  0
 22 25  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.74472749489669

><pIC50 value against TTDS00270>
6.83863199776503

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
   10.7098   -8.5251    0.0000 C   0  0
   10.7085   -9.3526    0.0000 C   0  0
   11.4215   -9.7655    0.0000 C   0  0
   12.1408   -9.3522    0.0000 C   0  0
   12.1376   -8.5210    0.0000 C   0  0
   11.4195   -8.1122    0.0000 C   0  0
   11.4156   -7.2872    0.0000 N   0  0
   12.1281   -6.8714    0.0000 C   0  0
   12.1243   -6.0464    0.0000 O   0  0
   12.8446   -7.2805    0.0000 N   0  0
   13.5570   -6.8647    0.0000 C   0  0
   14.2706   -7.2749    0.0000 C   0  0
   14.9827   -6.8598    0.0000 C   0  0
   14.9792   -6.0339    0.0000 C   0  0
   14.2578   -5.6249    0.0000 C   0  0
   13.5487   -6.0423    0.0000 C   0  0
   15.6989   -7.2693    0.0000 C   0  0
   11.4201  -10.5870    0.0000 C   0  0
   12.0861  -11.7440    0.0000 S   0  0
   12.1733  -10.9236    0.0000 C   0  0
   12.8884  -10.5120    0.0000 C   0  0
   11.2788  -11.9145    0.0000 C   0  0
   10.8721  -11.2014    0.0000 C   0  0
   10.0531  -11.1981    0.0000 C   0  0
    9.6398  -11.9071    0.0000 N   0  0
   10.0515  -12.6209    0.0000 C   0  0
   10.8693  -12.6207    0.0000 N   0  0
    9.6434  -10.4820    0.0000 N   0  0
   14.2510   -4.7999    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
  7  8  1  0
 13 17  1  0
 18 23  1  0
  8  9  2  0
  4  5  1  0
 22 19  1  0
 19 20  1  0
 20 18  2  0
  3 18  1  0
  8 10  1  0
 20 21  1  0
  2  3  1  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
  6  1  1  0
 25 26  2  0
 12 13  1  0
 26 27  1  0
 27 22  2  0
  1  2  2  0
 24 28  1  0
 13 14  2  0
 15 29  1  0
M  END

><pIC50 value against TTDS00008>
7.92081875395237

><pIC50 value against TTDS00270>
7.72124639904717

$$$$

  CDK    9/16/09,9:55

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.5096   -4.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8910   -5.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7157   -5.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1599   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7735   -4.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -4.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9842   -4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4402   -5.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   -4.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2690   -4.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2331   -5.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9278   -5.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6628   -5.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6987   -4.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9996   -4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0343   -3.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4476   -6.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6234   -6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1799   -6.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3585   -6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9152   -7.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960   -8.3084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1245   -8.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5641   -7.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8535   -9.0047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292   -8.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867   -9.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625   -9.6309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200  -10.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3807   -8.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
 26 27  1  0  0  0  0 
  4  7  1  0  0  0  0 
 27 28  1  0  0  0  0 
 10 15  1  0  0  0  0 
 28 29  1  0  0  0  0 
 11 12  1  0  0  0  0 
 28 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00270>
5.21467016498923

$$$$

  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 TTDS00270>
7.38721614328026

$$$$

          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 TTDS00270>
7.20760831050175

$$$$

  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 TTDS00270>
8.04575749056067

$$$$

  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 TTDS00270>
8.14266750356873

$$$$

          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 TTDS00270>
7.63827216398241

$$$$

          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 TTDS00270>
6.77989191195995

$$$$

          11280715532D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    7.4239  -13.1697    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6368  -12.3712    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0094  -13.7553    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4353  -12.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0162  -12.7444    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8147  -12.5267    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0228  -11.7334    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4430  -11.1515    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6468  -11.3657    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3839  -16.7472    0.0000 N   0  0  0  0  0  0           0  0  0
    3.3899  -17.5778    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1053  -17.9843    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0991  -16.3337    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0991  -15.5089    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8217  -16.7432    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8232  -17.5670    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6087  -17.8232    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0924  -17.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6068  -16.4876    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8587  -15.6982    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6658  -15.5321    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9218  -14.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3670  -14.1340    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5536  -14.3106    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3044  -15.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6179  -13.3443    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0657  -10.7858    0.0000 F   0  0  0  0  0  0           0  0  0
   10.3980  -13.1044    0.0000 C   0  0  0  0  0  0           0  0  0
  1  3  2  0     0  0
  2  4  1  0     0  0
  4  5  2  0     0  0
  5  6  1  0     0  0
  6  7  2  0     0  0
  7  8  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 16  2  0     0  0
 15 13  2  0     0  0
 13 10  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 23 26  1  0     0  0
 26  1  1  0     0  0
  9 27  1  0     0  0
  1  2  1  0     0  0
  6 28  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.09691001300806

><pIC50 value against TTDS00270>
8.15490195998574

$$$$

          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 TTDS00270>
7.67778070526608

$$$$

          05270816392D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00008>
6.01772876696043

><pIC50 value against TTDS00270>
6.03151705144607

$$$$

  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 TTDS00270>
6.81815641205523

$$$$

          11280715482D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    0.5250   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250   -3.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -4.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3042   -4.7667    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2792   -0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -4.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083   -3.6917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5542    0.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -0.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9083   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125   -0.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3667    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -2.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6417    1.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -4.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9875    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7417    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -3.4000    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  5  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 19  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 11  2  0     0  0
 18  7  1  0     0  0
 19 23  2  0     0  0
 20 15  1  0     0  0
 21  4  1  0     0  0
 22 16  2  0     0  0
 23 17  1  0     0  0
 24 20  2  0     0  0
 25 29  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 26  2  0     0  0
 29 31  1  0     0  0
 30 24  1  0     0  0
 31 21  1  0     0  0
  3  4  2  0     0  0
  9  7  1  0     0  0
 19 22  1  0     0  0
 28 24  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00270>
7.59

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00008>
7.65757731917779

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

  SciTegic02211115552D

 30 33  0  0  0  0            999 V2000
   -4.7223   -7.8833    0.0000 C   0  0
   -4.7234   -8.7107    0.0000 C   0  0
   -4.0086   -9.1235    0.0000 C   0  0
   -4.0104   -7.4705    0.0000 C   0  0
   -3.2950   -7.8797    0.0000 C   0  0
   -3.2948   -8.7107    0.0000 C   0  0
   -2.5043   -8.9673    0.0000 N   0  0
   -2.0160   -8.2948    0.0000 C   0  0
   -2.5051   -7.6233    0.0000 C   0  0
   -1.1910   -8.2945    0.0000 O   0  0
   -2.1116   -6.8982    0.0000 C   0  0
   -1.2869   -6.8765    0.0000 C   0  0
   -0.7849   -7.5304    0.0000 N   0  0
   -0.8222   -6.1970    0.0000 C   0  0
   -1.0998   -5.4201    0.0000 C   0  0
   -0.0298   -6.4292    0.0000 C   0  0
   -0.0085   -7.2542    0.0000 C   0  0
    0.7125   -7.6460    0.0000 C   0  0
    1.4170   -7.2174    0.0000 C   0  0
    1.3957   -6.3924    0.0000 N   0  0
    0.6700   -5.9961    0.0000 C   0  0
    0.6476   -5.1714    0.0000 O   0  0
    2.0998   -5.9624    0.0000 C   0  0
    2.8242   -6.3570    0.0000 C   0  0
    3.5283   -5.9270    0.0000 N   0  0
    4.2527   -6.3216    0.0000 C   0  0
    3.5078   -5.1022    0.0000 C   0  0
    4.2118   -4.6722    0.0000 C   0  0
    4.9568   -5.8916    0.0000 C   0  0
   -5.4368   -7.4710    0.0000 F   0  0
 16 14  1  0
 14 12  2  0
  1  2  2  0
 14 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 20 23  1  0
  9 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 13 17  1  0
 25 27  1  0
  2  3  1  0
 27 28  1  0
  3  6  2  0
 26 29  1  0
 12 13  1  0
  1 30  1  0
M  END

><pIC50 value against TTDS00008>
8.69897000433602

><pIC50 value against TTDS00270>
8.69897000433602

$$$$

          11280715532D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   13.7254  -10.3766    0.0000 C   0  0  0  0  0  0           0  0  0
   13.7242  -11.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4371  -11.6170    0.0000 C   0  0  0  0  0  0           0  0  0
   14.4351   -9.9637    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1533  -10.3726    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1538  -11.1996    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9406  -11.4547    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9397  -10.1165    0.0000 C   0  0  0  0  0  0           0  0  0
   16.4206  -10.7840    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2040  -10.5329    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2073   -9.7102    0.0000 N   0  0  0  0  0  0           0  0  0
   16.4259   -9.4530    0.0000 N   0  0  0  0  0  0           0  0  0
   17.8695  -11.0205    0.0000 C   0  0  0  0  0  0           0  0  0
   17.8639  -11.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6474  -12.0997    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1351  -11.4342    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6527  -10.7649    0.0000 S   0  0  0  0  0  0           0  0  0
   19.9601  -11.4374    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0091  -11.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2976  -11.1951    0.0000 N   0  0  3  0  0  0           0  0  0
   12.2966  -10.3772    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5812   -9.9575    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8693  -10.3666    0.0000 N   0  0  3  0  0  0           0  0  0
   10.8653  -11.1916    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5795  -11.6058    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1562   -9.9516    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3698  -12.1535    0.0000 N   0  0  3  0  0  0           0  0  0
   21.1948  -12.1567    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6044  -12.8728    0.0000 N   0  0  0  0  0  0           0  0  0
   21.6100  -11.4439    0.0000 O   0  0  0  0  0  0           0  0  0
   22.4294  -12.8760    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8376  -13.5926    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6619  -13.5963    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0779  -12.8828    0.0000 C   0  0  0  0  0  0           0  0  0
   23.6638  -12.1644    0.0000 C   0  0  0  0  0  0           0  0  0
   22.8409  -12.1643    0.0000 C   0  0  0  0  0  0           0  0  0
   24.0712  -14.3125    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9544  -12.8663    0.0000 O   0  0  0  0  0  0           0  0  0
   19.1294  -12.8631    0.0000 C   0  0  0  0  0  0           0  0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.58670023591875

><pIC50 value against TTDS00270>
6.6252516539899

$$$$

          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 TTDS00270>
7.63827216398241

$$$$

  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 TTDS00270>
7.30102999566398

$$$$

          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 TTDS00270>
7.43179827593301

$$$$

  SciTegic05061116452D

 25 26  0  0  0  0            999 V2000
   -3.8181   -4.1458    0.0000 C   0  0
   -3.8193   -4.9732    0.0000 C   0  0
   -3.1044   -5.3860    0.0000 C   0  0
   -2.3909   -4.1422    0.0000 C   0  0
   -3.1062   -3.7330    0.0000 C   0  0
   -3.1087   -2.9080    0.0000 O   0  0
   -4.5341   -5.3851    0.0000 O   0  0
   -5.2482   -4.9720    0.0000 C   0  0
   -1.6779   -3.7270    0.0000 C   0  0
   -0.9619   -4.1368    0.0000 O   0  0
   -1.6811   -2.9020    0.0000 O   0  0
   -0.2490   -3.7216    0.0000 C   0  0  1  0  0  0
   -0.2521   -2.8966    0.0000 C   0  0
    0.4670   -4.1314    0.0000 C   0  0
   -2.3877   -4.9672    0.0000 C   0  0
    0.4701   -4.9564    0.0000 C   0  0
    1.1861   -5.3662    0.0000 C   0  0
    1.1892   -6.1912    0.0000 C   0  0
    1.9053   -6.6010    0.0000 O   0  0
    0.4763   -6.6064    0.0000 C   0  0
   -0.2397   -6.1966    0.0000 C   0  0  2  0  0  0
   -0.9526   -6.6118    0.0000 C   0  0
   -1.6686   -6.2020    0.0000 C   0  0
   -1.6717   -5.3770    0.0000 C   0  0
   -0.2428   -5.3716    0.0000 O   0  0
 10 12  1  0
 12 14  1  0
  2  3  1  0
 12 13  1  1
  5  6  1  0
  3 15  2  0
 24 15  1  0
  2  7  1  0
 14 16  1  0
  1  2  2  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
 15  4  1  0
 18 19  2  0
  4  9  1  0
 18 20  1  0
 20 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
  5  1  1  0
 21 25  1  6
M  END

><pIC50 value against TTDS00008>
6.72124639904717

><pIC50 value against TTDS00270>
5.11918640771921

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 46  0     0  0            999 V2000
   -2.3530   -3.8319    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3543   -4.6596    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6412   -5.0725    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6432   -3.4191    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9251   -3.8280    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.1377   -4.9101    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1386   -3.5719    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3423   -4.2394    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1258   -3.9883    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1291   -3.1655    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3476   -2.9083    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.5267   -6.3284    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5322   -4.8994    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3518   -6.3316    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7599   -7.0483    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5842   -7.0519    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0004   -6.3384    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5862   -5.6199    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7632   -5.6198    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9936   -7.7682    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8766   -6.3219    0.0000 C   0  0  3  0  0  0           0  0  0
    3.1639   -6.7309    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8767   -7.1462    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  1  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 38 40  1  0     0  0
  8  9  2  0     0  0
 16 18  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDS00270>
6.86646109162978

$$$$

  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 TTDS00270>
8.22184874961636

$$$$

          05080814032D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
    8.0610  -22.0217    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0599  -22.8487    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7743  -23.2612    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7725  -21.6091    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4875  -22.0181    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4877  -22.8487    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2778  -23.1051    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2774  -21.7612    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7671  -22.4368    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5610  -22.1798    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5619  -21.3452    0.0000 N   0  0  0  0  0  0           0  0  0
   10.7685  -21.0867    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2299  -22.6644    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2290  -23.4889    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0129  -23.7446    0.0000 S   0  0  0  0  0  0           0  0  0
   13.4984  -23.0779    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0143  -22.4104    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7745  -24.0858    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0606  -24.4983    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0608  -25.3228    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3463  -24.0862    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6323  -24.4987    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9181  -24.0866    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 19 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.15490195998574

><pIC50 value against TTDS00270>
5.80134291304558

$$$$

  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 TTDS00270>
8.15490195998574

$$$$

  SciTegic01161211232D

 35 39  0  0  0  0            999 V2000
   -4.2093    0.1650    0.0000 C   0  0
   -4.2106   -0.6626    0.0000 C   0  0
   -3.4975   -1.0755    0.0000 C   0  0
   -2.7782   -0.6621    0.0000 C   0  0
   -2.7814    0.1691    0.0000 C   0  0
   -3.4995    0.5779    0.0000 C   0  0
   -3.5035    1.4029    0.0000 N   0  0
   -2.7908    1.8187    0.0000 C   0  0
   -2.7947    2.6438    0.0000 O   0  0
   -2.0744    1.4096    0.0000 N   0  0
   -1.3619    1.8254    0.0000 C   0  0
   -0.6483    1.4152    0.0000 C   0  0
    0.0638    1.8304    0.0000 C   0  0
    0.0604    2.6563    0.0000 C   0  0
   -0.6611    3.0653    0.0000 C   0  0
   -1.3702    2.6478    0.0000 C   0  0
   -3.4990   -1.8970    0.0000 C   0  0
   -2.8329   -3.0541    0.0000 S   0  0
   -2.7456   -2.2337    0.0000 C   0  0
   -3.6402   -3.2246    0.0000 C   0  0
   -4.0469   -2.5114    0.0000 C   0  0
   -4.8660   -2.5081    0.0000 C   0  0
   -5.2793   -3.2172    0.0000 N   0  0
   -4.8675   -3.9311    0.0000 C   0  0
   -4.0498   -3.9308    0.0000 N   0  0
   -5.2757   -1.7920    0.0000 N   0  0
   -2.0306   -1.8220    0.0000 C   0  0
    0.7801    1.4208    0.0000 C   0  0
   -1.3167   -2.2355    0.0000 N   0  0
   -1.3230   -3.0582    0.0000 C   0  0
   -0.6132   -3.4716    0.0000 C   0  0
    0.1043   -3.0634    0.0000 N   0  0
    0.1073   -2.2374    0.0000 C   0  0
   -0.6071   -1.8195    0.0000 C   0  0
    0.8167   -3.4796    0.0000 C   0  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
 13 28  1  0
 13 14  2  0
 27 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
 17 21  1  0
 32 35  1  0
M  END

><pIC50 value against TTDS00008>
6.23

><pIC50 value against TTDS00270>
6.1

$$$$

  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 TTDS00270>
6.14266750356873

$$$$

  CDK    9/16/09,9:48

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.7783    1.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4893   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    1.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2046    1.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2084    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9274   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6474    0.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436    1.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9200    1.4469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.2575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9300   -1.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3623   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0748    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7868   -0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4987    0.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966    1.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7767    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    1.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2135   -0.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2086    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2274    0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 11  1  0  0  0  0 
  1 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
  7 13  1  6  0  0  0 
  3  6  2  0  0  0  0 
  8 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  2  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  1  0  0  0  0 
  5 10  1  0  0  0  0 
 17 18  2  0  0  0  0 
  6  7  1  0  0  0  0 
 18 19  1  0  0  0  0 
  7  8  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  8  9  1  0  0  0  0 
 17 21  1  0  0  0  0 
  9 10  1  0  0  0  0 
 18 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 23  1  1  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.67778070526608

><pIC50 value against TTDS00270>
6.15490195998574

$$$$

  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 TTDS00270>
7.69897000433602

$$$$

  CDK    9/16/09,9:44

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.4247    0.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1412    1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1383    1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8527   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5670   -0.6416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818   -0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    0.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5630    1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9959    2.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786    1.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9954    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5701   -1.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8544   -1.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550   -2.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2827   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623    2.2496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5594    1.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1384   -0.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667   -4.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3996   -3.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7497   -3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 26 29  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00270>
8.67778070526608

$$$$

  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 TTDS00270>
8.48148606012211

$$$$

  SciTegic01161211222D

 41 46  0  0  0  0            999 V2000
    4.7031    1.3210    0.0000 C   0  0
    4.7020    0.4935    0.0000 C   0  0
    5.4169    0.0806    0.0000 C   0  0
    6.1333    0.4940    0.0000 C   0  0
    6.1305    1.3246    0.0000 C   0  0
    5.4151    1.7337    0.0000 C   0  0
    3.9871    0.0816    0.0000 C   0  0
    3.2729    0.4946    0.0000 F   0  0
    3.9864   -0.7435    0.0000 F   0  0
    3.7742    0.8787    0.0000 F   0  0
    6.8486    0.0826    0.0000 N   0  0
    7.5624    0.4962    0.0000 C   0  0
    7.5611    1.3213    0.0000 O   0  0
    8.2776    0.0848    0.0000 N   0  0
    8.2789   -0.7403    0.0000 C   0  0
    8.9914    0.4985    0.0000 C   0  0
    9.7066    0.0871    0.0000 C   0  0
    9.7944   -0.7314    0.0000 C   0  0
   10.6018   -0.9017    0.0000 C   0  0
   11.0132   -0.1864    0.0000 C   0  0
   10.4601    0.4257    0.0000 S   0  0
   11.8335   -0.0938    0.0000 C   0  0
   13.0522    0.4512    0.0000 N   0  0
   12.2448    0.6214    0.0000 N   0  0
   13.1398   -0.3692    0.0000 C   0  0
   12.3896   -0.7068    0.0000 C   0  0
   12.4788   -1.5246    0.0000 C   0  0
   13.6925   -0.9784    0.0000 C   0  0
   13.2834   -1.6891    0.0000 C   0  0
   13.6943   -2.3968    0.0000 C   0  0
   14.5142   -2.3949    0.0000 C   0  0
   14.9215   -1.6793    0.0000 C   0  0
   14.5083   -0.9747    0.0000 C   0  0
   15.7465   -1.6740    0.0000 C   0  0
   16.1544   -0.9569    0.0000 N   0  0
   16.9776   -0.9570    0.0000 C   0  0
   17.3854   -0.2439    0.0000 C   0  0
   16.9719    0.4703    0.0000 N   0  0
   16.1458    0.4670    0.0000 C   0  0
   15.7334   -0.2506    0.0000 C   0  0
   17.3825    1.1860    0.0000 C   0  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
 22 26  2  0
  2  3  1  0
  4 11  1  0
  5  6  2  0
 25 23  2  0
 23 24  1  0
 24 22  1  0
 20 22  1  0
 25 26  1  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
 26 27  1  0
 27 29  1  0
 28 25  1  0
  1  2  2  0
 12 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
  3  4  2  0
 31 32  1  0
 14 16  1  0
 32 33  2  0
 33 28  1  0
  7  8  1  0
 32 34  1  0
 16 17  1  0
 34 35  1  0
 35 36  1  0
 17 18  2  0
  7  9  1  0
  4  5  1  0
  7 10  1  0
 35 40  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 18 19  1  0
 38 41  1  0
M  END

><pIC50 value against TTDS00008>
7.95860731484177

><pIC50 value against TTDS00270>
7.74472749489669

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.6095   -8.6303    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6107   -9.4580    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8978   -9.8708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8998   -8.2175    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1816   -8.6264    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1811   -9.4533    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3943   -9.7084    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3952   -8.3703    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0857   -9.0378    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8691   -8.7866    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8724   -7.9640    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0910   -7.7068    0.0000 N   0  0  0  0  0  0           0  0  0
    1.5346   -9.2743    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5290  -10.0954    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3125  -10.3535    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8001   -9.6880    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3178   -9.0186    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6251   -9.6912    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3258   -9.8694    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0373   -9.4488    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.0383   -8.6310    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7537   -8.2112    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4657   -8.6203    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.4696   -9.4453    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.7554   -9.8596    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1787   -8.2054    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0349  -10.4073    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8599  -10.4105    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2695  -11.1266    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2751   -9.6977    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0945  -11.1297    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5027  -11.8464    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3270  -11.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7430  -11.1366    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3289  -10.4182    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5060  -10.4180    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7363  -12.5662    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8543  -11.8395    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 29 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
5.31812587787135

><pIC50 value against TTDS00270>
6.85698519974591

$$$$

          11280715482D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    3.0875   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3542   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.1375    0.0000 S   0  0  0  0  0  0           0  0  0
    5.8417   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -6.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -5.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1167   -0.7792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1625   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0250   -1.7000    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6542   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3750   -2.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1917    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6375   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -3.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9917    0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1792   -5.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9250   -2.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2667    1.0708    0.0000 F   0  0  0  0  0  0           0  0  0
    8.2625   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4542   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -0.3292    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  5  1  0     0  0
  5  1  1  0     0  0
  6 12  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  6  1  0     0  0
 11  3  1  0     0  0
 12 20  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  1  0     0  0
 16 15  1  0     0  0
 17 11  2  0     0  0
 18 11  1  0     0  0
 19  7  1  0     0  0
 20 24  1  0     0  0
 21 16  2  0     0  0
 22  4  1  0     0  0
 23 17  1  0     0  0
 24 18  2  0     0  0
 25 21  1  0     0  0
 26 27  1  0     0  0
 27 15  2  0     0  0
 28 26  2  0     0  0
  4  3  2  0     0  0
  9  7  1  0     0  0
 20 23  2  0     0  0
 28 21  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.26760624017703

><pIC50 value against TTDS00270>
7.57

$$$$

          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 TTDS00270>
6.89619627904404

$$$$

  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 TTDS00270>
6.76955107862173

$$$$

  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
 16 17  1  0
 17 18  2  0
 18 13  1  0
  8  9  1  0
 15 19  1  0
  4  5  1  0
 14 20  1  0
  8 10  2  0
 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 TTDS00270>
6.28988263488818

$$$$

  SciTegic01161211222D

 25 28  0  0  0  0            999 V2000
    6.1414   -6.3985    0.0000 C   0  0
    6.8578   -5.9852    0.0000 N   0  0
    6.8550   -5.1547    0.0000 N   0  0
    6.1396   -4.7455    0.0000 C   0  0
    5.4266   -5.9857    0.0000 C   0  0
    5.4289   -5.1601    0.0000 C   0  0
    4.7162   -4.7471    0.0000 C   0  0
    4.0007   -5.1586    0.0000 C   0  0
    4.0024   -5.9873    0.0000 C   0  0
    4.7157   -6.3965    0.0000 C   0  0
    6.1361   -3.9205    0.0000 N   0  0
    6.8488   -3.5050    0.0000 C   0  0
    7.5645   -3.9159    0.0000 C   0  0
    8.2767   -3.5010    0.0000 C   0  0
    8.2736   -2.6751    0.0000 C   0  0
    7.5523   -2.2659    0.0000 C   0  0
    6.8431   -2.6831    0.0000 C   0  0
    8.9857   -2.2586    0.0000 Cl  0  0
    6.1412   -7.2235    0.0000 C   0  0
    6.8556   -7.6362    0.0000 C   0  0
    6.8512   -8.4594    0.0000 C   0  0
    7.5647   -8.8720    0.0000 C   0  0
    8.2803   -8.4596    0.0000 N   0  0
    8.2778   -7.6304    0.0000 C   0  0
    7.5637   -7.2215    0.0000 C   0  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  2  3  1  0
 13 14  1  0
  6  7  2  0
 14 15  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 12  1  0
  3  4  2  0
 15 18  1  0
  8  9  2  0
  1 19  1  0
  4  6  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 10  5  2  0
 21 22  1  0
  1  2  2  0
 22 23  2  0
  4 11  1  0
 23 24  1  0
  5  1  1  0
 24 25  2  0
 25 20  1  0
M  END

><pIC50 value against TTDS00008>
7.82390874094432

><pIC50 value against TTDS00270>
6.13667713987954

$$$$

  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
 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
  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 TTDS00270>
7.21467016498923

$$$$

  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 TTDS00270>
7.55284196865778

$$$$

          11280715532D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
   13.8858  -15.2486    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8845  -16.0762    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5975  -16.4891    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5956  -14.8358    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3136  -15.2446    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3142  -16.0715    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1009  -16.3266    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1000  -14.9886    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5809  -15.6561    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3644  -15.4049    0.0000 C   0  0  0  0  0  0           0  0  0
   17.3677  -14.5823    0.0000 N   0  0  0  0  0  0           0  0  0
   16.5862  -14.3250    0.0000 N   0  0  0  0  0  0           0  0  0
   18.0298  -15.8926    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0242  -16.7137    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8079  -16.9718    0.0000 C   0  0  0  0  0  0           0  0  0
   19.2955  -16.3062    0.0000 C   0  0  0  0  0  0           0  0  0
   18.8131  -15.6369    0.0000 S   0  0  0  0  0  0           0  0  0
   20.1205  -16.3095    0.0000 C   0  0  0  0  0  0           0  0  0
   20.5301  -17.0256    0.0000 N   0  0  0  0  0  0           0  0  0
   21.3551  -17.0287    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7649  -17.7448    0.0000 N   0  0  0  0  0  0           0  0  0
   21.7704  -16.3158    0.0000 O   0  0  0  0  0  0           0  0  0
   22.5899  -17.7480    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9980  -18.4647    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8222  -18.4682    0.0000 C   0  0  0  0  0  0           0  0  0
   24.2383  -17.7548    0.0000 C   0  0  0  0  0  0           0  0  0
   23.8242  -17.0364    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0013  -17.0363    0.0000 C   0  0  0  0  0  0           0  0  0
   13.1710  -14.8367    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4569  -15.2498    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7430  -14.8367    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0309  -15.2463    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0274  -16.0716    0.0000 N   0  0  3  0  0  0           0  0  0
   11.7421  -16.4858    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4603  -16.0745    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3118  -16.4820    0.0000 C   0  0  0  0  0  0           0  0  0
 16 17  1  0     0  0
 17 13  1  0     0  0
  8  9  2  0     0  0
 16 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
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  1  0     0  0
 23 24  2  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 12  8  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 33 36  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.73518217699046

><pIC50 value against TTDS00270>
6.99567862621736

$$$$

          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 TTDS00270>
6.53165266958784

$$$$

          11280715062D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    4.7375   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167   -1.3375    0.0000 N   0  0  0  0  0  0           0  0  0
    4.0167   -2.1625    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7375   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -0.0917    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7375   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2750   -2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8667   -0.8542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0167    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1500   -2.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4375   -1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792   -2.0917    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9958   -1.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4500   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667    1.5625    0.0000 Cl  0  0  0  0  0  0           0  0  0
    3.3042   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042    1.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5917    0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -0.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -2.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1625   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4500   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -2.1625    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  9 15  1  0     0  0
 10  4  1  0     0  0
 11 29  1  0     0  0
 12  8  2  0     0  0
 13  9  2  0     0  0
 14  7  1  0     0  0
 15 16  1  0     0  0
 16  8  1  0     0  0
 17 24  2  0     0  0
 18  9  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 17  1  0     0  0
 22 14  1  0     0  0
 23 14  2  0     0  0
 24 23  1  0     0  0
 25 22  2  0     0  0
 26  5  1  0     0  0
 27  6  1  0     0  0
 28 30  1  0     0  0
 29 31  2  0     0  0
 30 20  2  0     0  0
 31 20  1  0     0  0
 32 26  2  0     0  0
 33 27  2  0     0  0
  4  3  1  0     0  0
 17 25  1  0     0  0
 32 33  1  0     0  0
 11 28  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00270>
6.20760831050175

$$$$

  SciTegic08241115302D

 32 37  0  0  0  0            999 V2000
   17.5424   -3.5787    0.0000 C   0  0
   17.9558   -2.8627    0.0000 C   0  0
   17.1289   -2.8627    0.0000 C   0  0
   17.5424   -5.2323    0.0000 C   0  0
   17.5424   -6.0592    0.0000 O   0  0
   18.2559   -3.9963    0.0000 C   0  0
   18.2543   -4.8213    0.0000 C   0  0
   18.9668   -5.2334    0.0000 C   0  0
   19.6815   -4.8216    0.0000 C   0  0
   19.6791   -3.9935    0.0000 C   0  0
   18.9660   -3.5851    0.0000 C   0  0
   20.3939   -3.5778    0.0000 N   0  0
   16.8289   -4.8231    0.0000 C   0  0
   16.8289   -3.9963    0.0000 C   0  0
   16.0425   -3.7407    0.0000 N   0  0
   16.0425   -5.0785    0.0000 C   0  0
   15.5606   -4.4089    0.0000 C   0  0
   14.7417   -4.4921    0.0000 C   0  0
   14.4036   -5.2444    0.0000 C   0  0
   14.8905   -5.9143    0.0000 C   0  0
   15.7077   -5.8277    0.0000 C   0  0
   13.5813   -5.3294    0.0000 C   0  0
   12.7558   -5.4160    0.0000 N   0  0
   21.1102   -3.9945    0.0000 C   0  0
   21.8228   -3.5823    0.0000 C   0  0
   21.8245   -2.7552    0.0000 N   0  0
   21.1072   -2.3418    0.0000 C   0  0
   20.3885   -2.7557    0.0000 C   0  0
   22.5408   -2.3421    0.0000 C   0  0
   23.3344   -2.5594    0.0000 C   0  0
   23.5489   -1.7609    0.0000 O   0  0
   22.7503   -1.5464    0.0000 C   0  0
 15 17  1  0
 16 13  1  0
  6  7  2  0
 14  1  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
 13  4  1  0
 18 19  2  0
  8  9  2  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
  6  1  1  0
 22 23  3  0
 12 24  1  0
 10 11  2  0
 11  6  1  0
  2  1  1  0
 10 12  1  0
 13 14  2  0
 12 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  4  5  2  0
 26 29  1  0
 29 30  1  0
  1  3  1  0
 14 15  1  0
 30 31  1  0
 31 32  1  0
 32 29  1  0
M  END

><pIC50 value against TTDS00008>
6.86327943284359

><pIC50 value against TTDS00270>
7.0762380391713

$$$$

  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 TTDS00270>
8.30102999566398

$$$$

          11280715072D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    7.1500   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -2.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1500   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -0.8875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1500   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -5.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4292   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.4292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -5.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917    1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5750   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8625   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2917   -2.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    2.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    1.6083    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9 14  1  0     0  0
 10 21  2  0     0  0
 11  7  1  0     0  0
 12  9  1  0     0  0
 13 15  1  0     0  0
 14 16  2  0     0  0
 15 11  2  0     0  0
 16 11  1  0     0  0
 17  8  1  0     0  0
 18  5  1  0     0  0
 19  6  1  0     0  0
 20 24  2  0     0  0
 21 25  1  0     0  0
 22 12  2  0     0  0
 23 12  1  0     0  0
 24 17  1  0     0  0
 25 17  2  0     0  0
 26 27  1  0     0  0
 27 18  2  0     0  0
 28 23  2  0     0  0
 29 22  1  0     0  0
 30 28  1  0     0  0
  4  3  1  0     0  0
  9 13  2  0     0  0
 26 19  2  0     0  0
 10 20  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.69897000433602

><pIC50 value against TTDS00270>
5.85387196432176

$$$$

          11280715072D 1   1.00000     0.00000     0

 25 28  0     0  0            999 V2000
    6.2042   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -3.5500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -4.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -2.3125    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2042   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4917   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -3.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6292   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -6.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -6.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -5.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -4.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3500   -3.5500    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  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10 18  1  0     0  0
 11  9  2  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16 19  2  0     0  0
 17 21  1  0     0  0
 18 22  2  0     0  0
 19  9  1  0     0  0
 20 16  1  0     0  0
 21 12  2  0     0  0
 22 12  1  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25 14  2  0     0  0
  4  3  1  0     0  0
 24 15  2  0     0  0
 20 13  2  0     0  0
 10 17  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.09691001300806

><pIC50 value against TTDS00270>
5.60205999132796

$$$$

  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 TTDS00270>
6.21467016498923

$$$$

          05080814032D 1   1.00000     0.00000     0

 26 30  0     0  0            999 V2000
    7.5395  -10.8406    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5384  -11.6679    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2531  -12.0807    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2513  -10.4279    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9666  -10.8370    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9668  -11.6679    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7573  -11.9245    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7569  -10.5800    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2468  -11.2558    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0410  -10.9987    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0419  -10.1639    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2482   -9.9053    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7102  -11.4835    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7093  -12.3084    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4936  -12.5642    0.0000 S   0  0  0  0  0  0           0  0  0
   12.9793  -11.8973    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4950  -11.2295    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2533  -12.9057    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5391  -13.3183    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8245  -12.9061    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5393  -14.1432    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8272  -12.0831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1136  -11.6709    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3983  -12.0836    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4012  -12.9129    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1154  -13.3212    0.0000 C   0  0  0  0  0  0           0  0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 20 22  2  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  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
 26 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00270>
6.74472749489669

$$$$

  SciTegic01161211243D

 43 47  0  0  0  0            999 V2000
   10.8194    1.8125    0.0000 C   0  0
   10.8182    0.9852    0.0000 C   0  0
   11.5331    0.5723    0.0000 C   0  0
   12.2495    0.9856    0.0000 C   0  0
   12.2466    1.8162    0.0000 C   0  0
   11.5313    2.2253    0.0000 C   0  0
   10.1034    0.5732    0.0000 N   0  0
   10.1048    2.2249    0.0000 C   0  0
   12.9646    0.5743    0.0000 C   0  0
   12.9659   -0.2507    0.0000 O   0  0
   13.6784    0.9879    0.0000 N   0  0
   14.3936    0.5765    0.0000 C   0  0
   14.3902   -0.2469    0.0000 C   0  0
   15.1045   -0.6582    0.0000 C   0  0
   15.8193   -0.2445    0.0000 C   0  0
   15.8153    0.5847    0.0000 C   0  0
   15.1005    0.9923    0.0000 C   0  0
   16.5277    1.0009    0.0000 C   0  0
   17.2375    1.4208    0.0000 F   0  0
   16.9458    0.2897    0.0000 F   0  0
   16.1098    1.7122    0.0000 F   0  0
    9.3893    0.9863    0.0000 C   0  0
    9.3900    1.8113    0.0000 O   0  0
    8.6745    0.5744    0.0000 C   0  0
    7.9611    0.9896    0.0000 C   0  0
    7.2468    0.5784    0.0000 N   0  0
    7.2457   -0.2475    0.0000 C   0  0
    7.9649   -0.6604    0.0000 C   0  0
    8.6763   -0.2468    0.0000 C   0  0
    7.9689   -1.4869    0.0000 C   0  0
    7.3028   -1.9736    0.0000 S   0  0
    7.5599   -2.7576    0.0000 C   0  0
    8.3850   -2.7553    0.0000 C   0  0
    8.6376   -1.9700    0.0000 C   0  0
   16.5349   -0.6550    0.0000 C   0  0
   16.5373   -1.4800    0.0000 N   0  0
   15.8208   -1.8891    0.0000 C   0  0
   15.8212   -2.7105    0.0000 C   0  0
   16.5350   -3.1248    0.0000 N   0  0
   17.2501   -2.7114    0.0000 C   0  0
   17.2514   -1.8838    0.0000 C   0  0
   16.5343   -3.9498    0.0000 C   0  0
   15.8195   -4.3616    0.0000 C   0  0
 18 21  1  0
  2  3  1  0
  7 22  1  0
  9 11  1  0
 22 23  2  0
  5  6  2  0
 22 24  1  0
 11 12  1  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
 30 31  1  0
  2  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  1  8  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 30  2  0
 28 30  1  0
 16 17  2  0
 15 35  1  0
 17 12  1  0
 35 36  1  0
 36 37  1  0
 16 18  1  0
  4  9  1  0
 18 19  1  0
  4  5  1  0
 36 41  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 18 20  1  0
 39 42  1  0
  9 10  2  0
 42 43  1  0
M  END

><pIC50 value against TTDS00008>
6.30102999566398

><pIC50 value against TTDS00270>
6.30102999566398

$$$$

  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 TTDS00270>
7.76955107862173

$$$$

  SciTegic01161211262D

 34 37  0  0  0  0            999 V2000
   -4.7912    0.6188    0.0000 C   0  0
   -4.7925   -0.2088    0.0000 C   0  0
   -4.0795   -0.6217    0.0000 C   0  0
   -3.3602   -0.2083    0.0000 C   0  0
   -3.3633    0.6228    0.0000 C   0  0
   -4.0815    1.0316    0.0000 C   0  0
   -4.0853    1.8566    0.0000 N   0  0
   -3.3729    2.2724    0.0000 C   0  0
   -3.3767    3.0974    0.0000 O   0  0
   -2.6564    1.8633    0.0000 N   0  0
   -1.9438    2.2791    0.0000 C   0  0
   -1.2304    1.8689    0.0000 C   0  0
   -0.5183    2.2841    0.0000 C   0  0
   -0.5217    3.1100    0.0000 C   0  0
   -1.2431    3.5189    0.0000 C   0  0
   -1.9523    3.1015    0.0000 C   0  0
   -4.0808   -1.4432    0.0000 C   0  0
   -3.4149   -2.6002    0.0000 S   0  0
   -3.3277   -1.7798    0.0000 C   0  0
   -4.2221   -2.7707    0.0000 C   0  0
   -4.6289   -2.0576    0.0000 C   0  0
   -5.4479   -2.0543    0.0000 C   0  0
   -5.8612   -2.7633    0.0000 N   0  0
   -5.4495   -3.4771    0.0000 C   0  0
   -4.6317   -3.4769    0.0000 N   0  0
   -5.8576   -1.3382    0.0000 N   0  0
   -2.6126   -1.3682    0.0000 C   0  0
    0.1979    1.8745    0.0000 C   0  0
   -1.8987   -1.7817    0.0000 C   0  0
   -1.1837   -1.3701    0.0000 C   0  0
   -0.4697   -1.7835    0.0000 N   0  0
   -1.1826   -0.5451    0.0000 O   0  0
   -0.4708   -2.6085    0.0000 C   0  0
    0.2453   -1.3718    0.0000 C   0  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
 13 28  1  0
 13 14  2  0
 27 29  1  0
  6  7  1  0
 29 30  1  0
 14 15  1  0
 30 31  1  0
  3  4  2  0
 30 32  2  0
 15 16  2  0
 31 33  1  0
 16 11  1  0
 31 34  1  0
M  END

><pIC50 value against TTDS00008>
6.68

><pIC50 value against TTDS00270>
6.03151705144607

$$$$

  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 TTDS00270>
5.72124639904717

$$$$

  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 TTDS00270>
6.74

$$$$

  SciTegic01161211222D

 28 31  0  0  0  0            999 V2000
    3.9301    0.5092    0.0000 C   0  0
    3.9288   -0.3191    0.0000 C   0  0
    4.6425   -0.7324    0.0000 C   0  0
    5.3624   -0.3186    0.0000 C   0  0
    5.3594    0.5133    0.0000 C   0  0
    4.6405    0.9225    0.0000 C   0  0
    4.6366    1.7482    0.0000 N   0  0
    5.3498    2.1644    0.0000 C   0  0
    5.3459    2.9902    0.0000 O   0  0
    6.0669    1.7550    0.0000 N   0  0
    6.7802    2.1712    0.0000 C   0  0
    7.4943    1.7606    0.0000 C   0  0
    8.2070    2.1761    0.0000 C   0  0
    8.2036    3.0028    0.0000 C   0  0
    7.4815    3.4122    0.0000 C   0  0
    6.7717    2.9943    0.0000 C   0  0
    4.6411   -1.5547    0.0000 C   0  0
    5.3077   -2.7128    0.0000 S   0  0
    5.3950   -1.8916    0.0000 C   0  0
    6.1107   -1.4796    0.0000 C   0  0
    4.4998   -2.8834    0.0000 C   0  0
    4.0926   -2.1696    0.0000 C   0  0
    3.2728   -2.1663    0.0000 C   0  0
    2.8591   -2.8761    0.0000 N   0  0
    3.2712   -3.5905    0.0000 C   0  0
    4.0897   -3.5903    0.0000 N   0  0
    2.8627   -1.4495    0.0000 N   0  0
    7.4968    0.9348    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 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 12 28  1  0
M  END

><pIC50 value against TTDS00008>
6.47

><pIC50 value against TTDS00270>
6.96

$$$$

  CDK    9/16/09,9:44

 31 35  0  0  0  0  0  0  0  0999 V2000
   -0.1835   -9.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -9.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -8.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -8.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -9.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441  -10.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9581  -10.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727  -10.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6688   -9.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541   -9.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -9.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -8.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -8.1012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3309   -8.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3292   -9.3472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6125   -9.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9612  -11.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458  -12.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463  -13.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737  -12.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778  -13.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631  -13.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0452   -8.1023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -8.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5300  -10.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9658  -14.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2514  -14.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522  -15.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660  -15.9339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6807  -15.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6816  -14.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
 16 11  2  0  0  0  0 
  7  8  1  0  0  0  0 
  3  4  2  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 
 19 22  2  0  0  0  0 
  4 12  1  0  0  0  0 
 21 20  2  0  0  0  0 
 20 17  1  0  0  0  0 
  7 17  1  0  0  0  0 
 21 22  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10  5  2  0  0  0  0 
  2  5  1  0  0  0  0 
 14 23  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 24  1  0  0  0  0 
 11  1  1  0  0  0  0 
  6 25  2  0  0  0  0 
 11 12  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  2  0  0  0  0 
  2  3  1  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.35654732351381

><pIC50 value against TTDS00270>
7.88605664769316

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   -2.4995  -13.4657    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5007  -14.2933    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7878  -14.7062    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7898  -13.0529    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0716  -13.4617    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0711  -14.2887    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2843  -14.5438    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2852  -13.2057    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1957  -13.8731    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9791  -13.6221    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9824  -12.7993    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2010  -12.5421    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6446  -14.1096    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6390  -14.9307    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4225  -15.1889    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9101  -14.5233    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4278  -13.8541    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7351  -14.5265    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2158  -14.7048    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9273  -14.2842    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9283  -13.4664    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6437  -13.0466    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3556  -13.4556    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.3596  -14.2806    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6454  -14.6949    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.0687  -13.0407    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1449  -15.2426    0.0000 N   0  0  3  0  0  0           0  0  0
    4.9699  -15.2459    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3795  -15.9619    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3851  -14.5330    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2045  -15.9652    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6127  -16.6818    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4369  -16.6853    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8530  -15.9720    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4389  -15.2535    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6160  -15.2535    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7295  -15.9555    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1965  -17.3942    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 18  1  0     0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 27 37  1  0     0  0
 17 13  1  0     0  0
 32 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.91364016932525

><pIC50 value against TTDS00270>
5.24336389175415

$$$$

  SciTegic02211115552D

 34 38  0  0  0  0            999 V2000
    1.6879   -8.4795    0.0000 C   0  0
    2.5125   -8.4632    0.0000 C   0  0  1  0  0  0
    2.9106   -7.7411    0.0000 C   0  0
    2.9388   -9.1692    0.0000 O   0  0
    3.7351   -7.7249    0.0000 N   0  0
    4.1571   -8.4334    0.0000 C   0  0
    4.9781   -8.4192    0.0000 C   0  0
    5.3802   -7.6988    0.0000 O   0  0
    4.9551   -6.9911    0.0000 C   0  0
    4.1278   -7.0037    0.0000 C   0  0
   -0.1709  -10.3870    0.0000 C   0  0
   -0.1896   -9.5615    0.0000 C   0  0
    0.4467   -9.0263    0.0000 C   0  0
    0.4918  -10.8890    0.0000 C   0  0
    1.2593   -9.1866    0.0000 N   0  0
    1.2968  -10.6830    0.0000 C   0  0
    1.6354   -9.9246    0.0000 C   0  0
    0.2409   -8.2279    0.0000 O   0  0
   -4.8826  -11.0158    0.0000 C   0  0
   -4.8837  -11.8429    0.0000 C   0  0
   -4.1692  -12.2554    0.0000 C   0  0
   -4.1710  -10.6032    0.0000 C   0  0
   -3.4560  -11.0122    0.0000 C   0  0
   -3.4558  -11.8429    0.0000 C   0  0
   -2.6656  -12.0993    0.0000 N   0  0
   -2.1776  -11.4272    0.0000 C   0  0
   -2.6664  -10.7559    0.0000 C   0  0
   -1.3529  -11.4269    0.0000 O   0  0
   -2.2731  -10.0311    0.0000 C   0  0
   -1.4487  -10.0094    0.0000 C   0  0
   -0.9470  -10.6631    0.0000 N   0  0
   -0.9843   -9.3303    0.0000 C   0  0
   -1.2617   -8.5537    0.0000 C   0  0
   -5.5967  -10.6037    0.0000 F   0  0
 16 17  1  0
  6  7  1  0
 13 18  2  0
 15  1  1  0
  7  8  1  0
  8  9  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 21 24  2  0
  5  6  1  0
 23 22  2  0
 22 19  1  0
 23 24  1  0
  2  3  1  0
 11 12  2  0
  1  2  1  0
 12 13  1  0
  2  4  1  1
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 11 14  1  0
 26 28  2  0
 27 29  2  0
 13 15  1  0
 29 30  1  0
 31 11  1  0
  3  5  1  0
 14 16  1  0
 30 31  1  0
 12 32  1  0
 32 30  2  0
  5 10  1  0
 32 33  1  0
 15 17  1  0
 19 34  1  0
M  END

><pIC50 value against TTDS00008>
7.58502665202918

><pIC50 value against TTDS00270>
8.09691001300806

$$$$

  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 TTDS00270>
8.29242982390206

$$$$

          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 TTDS00270>
7.30980391997149

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   12.0800    2.7592    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0787    1.9316    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7917    1.5186    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7897    3.1719    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5079    2.7632    0.0000 C   0  0  0  0  0  0           0  0  0
   13.5084    1.9362    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2952    1.6811    0.0000 C   0  0  0  0  0  0           0  0  0
   14.2942    3.0191    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7751    2.3518    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5586    2.6028    0.0000 C   0  0  0  0  0  0           0  0  0
   15.5618    3.4256    0.0000 N   0  0  0  0  0  0           0  0  0
   14.7805    3.6828    0.0000 N   0  0  0  0  0  0           0  0  0
   16.2241    2.1153    0.0000 C   0  0  0  0  0  0           0  0  0
   16.2184    1.2941    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0020    1.0360    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4896    1.7016    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0073    2.3708    0.0000 S   0  0  0  0  0  0           0  0  0
   18.3146    1.6984    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3637    1.5201    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6522    1.9407    0.0000 N   0  0  3  0  0  0           0  0  0
   10.6512    2.7584    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9357    3.1783    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2239    2.7692    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2199    1.9442    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9340    1.5300    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5107    3.1841    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7243    0.9823    0.0000 N   0  0  3  0  0  0           0  0  0
   19.5493    0.9790    0.0000 C   0  0  0  0  0  0           0  0  0
   19.9590    0.2630    0.0000 N   0  0  0  0  0  0           0  0  0
   19.9646    1.6919    0.0000 O   0  0  0  0  0  0           0  0  0
   20.7840    0.2597    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1921   -0.4569    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0163   -0.4605    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4325    0.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   22.0183    0.9714    0.0000 C   0  0  0  0  0  0           0  0  0
   21.1955    0.9714    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4258   -1.1768    0.0000 C   0  0  0  0  0  0           0  0  0
   18.3090    0.2694    0.0000 C   0  0  3  0  0  0           0  0  0
   17.4840    0.2727    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7188   -0.4466    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 38 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.9100948885606

><pIC50 value against TTDS00270>
5.01117359295472

$$$$

          05080814032D 1   1.00000     0.00000     0

 23 26  0     0  0            999 V2000
   -1.6556  -21.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6568  -22.1648    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9419  -22.5777    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9437  -20.9247    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2284  -21.3338    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2281  -22.1649    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5624  -22.4215    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5619  -21.0768    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0520  -21.7528    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8463  -21.4956    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8471  -20.6607    0.0000 N   0  0  0  0  0  0           0  0  0
    1.0534  -20.4020    0.0000 N   0  0  0  0  0  0           0  0  0
    2.5154  -21.9805    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5146  -22.8055    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2990  -23.0612    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7846  -22.3943    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3003  -21.7264    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9417  -23.4027    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6561  -23.8154    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6559  -24.6404    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3707  -23.4031    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0850  -23.8158    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7996  -23.4035    0.0000 C   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 19 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.2518119729938

><pIC50 value against TTDS00270>
5.02045162529591

$$$$

          11280715482D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    4.5417   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8167   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3292   -3.2875    0.0000 S   0  0  0  0  0  0           0  0  0
    7.1167    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -3.4542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -2.2125    0.0000 N   0  0  0  0  0  0           0  0  0
    5.5750   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3250    1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7000    1.5625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1125   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3792   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0167   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0792    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6417   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4125    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4042    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1125    1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8167    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1167   -0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8250    0.3333    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  5  1  0     0  0
  5  1  1  0     0  0
  6 11  1  0     0  0
  7  2  2  0     0  0
  8  1  2  0     0  0
  9 13  2  0     0  0
 10  3  1  0     0  0
 11 18  1  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  6  2  0     0  0
 15 10  2  0     0  0
 16 10  1  0     0  0
 17  7  1  0     0  0
 18 21  1  0     0  0
 19  4  1  0     0  0
 20 12  1  0     0  0
 21 16  2  0     0  0
 22 15  1  0     0  0
 23 20  2  0     0  0
 24 20  1  0     0  0
 25 24  2  0     0  0
 26 23  1  0     0  0
 27 25  1  0     0  0
  3  4  2  0     0  0
  9  7  1  0     0  0
 18 22  2  0     0  0
 27 26  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00270>
7.49485002168009

$$$$

          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 TTDS00270>
7.95860731484177

$$$$

  SciTegic02211115552D

 30 33  0  0  0  0            999 V2000
    8.5277   -8.2208    0.0000 C   0  0
    8.5266   -9.0482    0.0000 C   0  0
    9.2414   -9.4610    0.0000 C   0  0
    9.2396   -7.8080    0.0000 C   0  0
    9.9550   -8.2172    0.0000 C   0  0
    9.9552   -9.0482    0.0000 C   0  0
   10.7457   -9.3048    0.0000 N   0  0
   11.2340   -8.6323    0.0000 C   0  0
   10.7449   -7.9608    0.0000 C   0  0
   12.0590   -8.6320    0.0000 O   0  0
   11.1384   -7.2357    0.0000 C   0  0
   11.9631   -7.2140    0.0000 C   0  0
   12.4651   -7.8679    0.0000 N   0  0
   12.4278   -6.5345    0.0000 C   0  0
   12.1502   -5.7576    0.0000 C   0  0
   13.2202   -6.7667    0.0000 C   0  0
   13.2415   -7.5917    0.0000 C   0  0
   13.9625   -7.9835    0.0000 C   0  0
   14.6670   -7.5549    0.0000 C   0  0
   14.6457   -6.7299    0.0000 N   0  0
   13.9200   -6.3336    0.0000 C   0  0
   13.8976   -5.5089    0.0000 O   0  0
   15.3498   -6.2999    0.0000 C   0  0
   16.0742   -6.6945    0.0000 C   0  0
   16.7783   -6.2645    0.0000 N   0  0
   17.5027   -6.6591    0.0000 C   0  0
   16.7578   -5.4397    0.0000 C   0  0
   17.4618   -5.0097    0.0000 C   0  0
   18.2068   -6.2291    0.0000 C   0  0
    7.8132   -7.8085    0.0000 Cl  0  0
 16 14  1  0
 14 12  2  0
  1  2  2  0
 14 15  1  0
 16 17  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  4  1  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  8 10  2  0
 21 22  2  0
  5  6  1  0
 20 23  1  0
  9 11  2  0
 23 24  1  0
 24 25  1  0
 11 12  1  0
 25 26  1  0
 13 17  1  0
 25 27  1  0
  2  3  1  0
 27 28  1  0
  3  6  2  0
 26 29  1  0
 12 13  1  0
  1 30  1  0
M  END

><pIC50 value against TTDS00008>
8

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

  Mrv0541 04051115152D          

 32 36  0  0  0  0            999 V2000
    3.3018   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452   -1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2706   -1.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1284    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1284    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2719    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6844   -0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0969    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729    0.1671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307   -0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7307    0.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4452    0.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1597    0.1671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4140    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4439   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1584   -1.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8729   -0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -1.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5574    0.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  6  5  2  0  0  0  0
 27  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 26  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 18 17  2  0  0  0  0
 30 17  1  0  0  0  0
 27 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 29  2  0  0  0  0
 30 31  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.97881070093006

><pIC50 value against TTDS00270>
6.79048498545737

$$$$

          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 TTDS00270>
7.36653154442041

$$$$

  CDK    9/16/09,9:52

 30 33  0  0  0  0  0  0  0  0999 V2000
   -3.5581  -18.4698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5593  -19.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464  -19.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484  -18.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303  -18.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292  -19.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133  -19.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980  -19.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031  -18.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195  -18.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064  -18.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238  -18.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4350  -18.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301  -17.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080  -16.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002  -17.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7185  -16.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519  -18.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568  -19.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8639  -18.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4058  -18.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457  -20.5353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308  -20.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301  -21.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168  -20.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358  -22.5947    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052  -21.7745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551  -21.7719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 23 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  1  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
  3  6  2  0  0  0  0 
 26 28  1  0  0  0  0 
 13 14  2  0  0  0  0 
 26 29  1  0  0  0  0 
  6  7  1  0  0  0  0 
 26 30  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.57186520597121

><pIC50 value against TTDS00270>
5.97428461609866

$$$$

  SciTegic01161211232D

 29 32  0  0  0  0            999 V2000
    2.3286  -20.6694    0.0000 C   0  0
    2.3274  -21.4976    0.0000 C   0  0
    3.0409  -21.9110    0.0000 C   0  0
    3.7609  -21.4972    0.0000 C   0  0
    3.7577  -20.6653    0.0000 C   0  0
    3.0389  -20.2563    0.0000 C   0  0
    3.0351  -19.4306    0.0000 N   0  0
    3.7482  -19.0145    0.0000 C   0  0
    3.7444  -18.1888    0.0000 O   0  0
    4.4651  -19.4239    0.0000 N   0  0
    5.1783  -19.0078    0.0000 C   0  0
    5.8923  -19.4183    0.0000 C   0  0
    6.6050  -19.0028    0.0000 C   0  0
    6.6015  -18.1763    0.0000 C   0  0
    5.8796  -17.7669    0.0000 C   0  0
    5.1699  -18.1847    0.0000 C   0  0
    3.0396  -22.7331    0.0000 C   0  0
    3.7062  -23.8910    0.0000 S   0  0
    3.7934  -23.0699    0.0000 C   0  0
    4.5090  -22.6580    0.0000 C   0  0
    2.8982  -24.0617    0.0000 C   0  0
    2.4912  -23.3480    0.0000 C   0  0
    1.6714  -23.3447    0.0000 C   0  0
    1.2577  -24.0543    0.0000 N   0  0
    1.6699  -24.7687    0.0000 C   0  0
    2.4883  -24.7684    0.0000 N   0  0
    1.2615  -22.6280    0.0000 N   0  0
    7.3218  -19.4126    0.0000 O   0  0
    7.3253  -20.2382    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 22  1  0
  7  8  1  0
  8  9  2  0
 21 18  1  0
 18 19  1  0
 19 17  2  0
  3 17  1  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
  2  3  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
 12 13  1  0
 23 27  1  0
  1  2  2  0
 13 28  1  0
 13 14  2  0
 28 29  1  0
M  END

><pIC50 value against TTDS00008>
7.46852108295774

><pIC50 value against TTDS00270>
7.72124639904717

$$$$

  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 TTDS00270>
7.69897000433602

$$$$

  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 TTDS00270>
8

$$$$

  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 TTDS00270>
8.82390874094432

$$$$

  SciTegic01161211222D

 34 38  0  0  0  0            999 V2000
    2.8999    0.2384    0.0000 C   0  0
    2.8986   -0.5893    0.0000 C   0  0
    3.6116   -1.0022    0.0000 C   0  0
    4.3310   -0.5888    0.0000 C   0  0
    4.3278    0.2423    0.0000 C   0  0
    3.6097    0.6512    0.0000 C   0  0
    3.6057    1.4763    0.0000 N   0  0
    4.3183    1.8921    0.0000 C   0  0
    4.3145    2.7172    0.0000 O   0  0
    5.0348    1.4829    0.0000 N   0  0
    5.7473    1.8988    0.0000 C   0  0
    6.4609    1.4886    0.0000 C   0  0
    7.1730    1.9038    0.0000 C   0  0
    7.1696    2.7297    0.0000 C   0  0
    6.4481    3.1387    0.0000 C   0  0
    5.7390    2.7211    0.0000 C   0  0
    3.6102   -1.8238    0.0000 C   0  0
    4.2763   -2.9808    0.0000 S   0  0
    4.3635   -2.1603    0.0000 C   0  0
    3.4690   -3.1513    0.0000 C   0  0
    3.0623   -2.4381    0.0000 C   0  0
    2.2432   -2.4348    0.0000 C   0  0
    1.8299   -3.1439    0.0000 N   0  0
    2.2416   -3.8578    0.0000 C   0  0
    3.0594   -3.8576    0.0000 N   0  0
    1.8335   -1.7186    0.0000 N   0  0
    5.0786   -1.7488    0.0000 C   0  0
    7.8893    1.4942    0.0000 C   0  0
    5.7925   -2.1622    0.0000 N   0  0
    5.7862   -2.9849    0.0000 C   0  0
    6.4960   -3.3982    0.0000 C   0  0
    7.2135   -2.9901    0.0000 O   0  0
    7.2165   -2.1642    0.0000 C   0  0
    6.5021   -1.7463    0.0000 C   0  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
 13 28  1  0
 13 14  2  0
 27 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
M  END

><pIC50 value against TTDS00008>
6.68

><pIC50 value against TTDS00270>
6.24

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   12.5481  -14.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5468  -15.4353    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2599  -15.8483    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2579  -14.1949    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9761  -14.6037    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9767  -15.4307    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7634  -15.6858    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7624  -14.3477    0.0000 C   0  0  0  0  0  0           0  0  0
   15.2434  -15.0151    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0269  -14.7641    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0301  -13.9412    0.0000 N   0  0  0  0  0  0           0  0  0
   15.2488  -13.6840    0.0000 N   0  0  0  0  0  0           0  0  0
   16.6925  -15.2516    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6867  -16.0728    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4704  -16.3310    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9581  -15.6653    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4757  -14.9961    0.0000 S   0  0  0  0  0  0           0  0  0
   18.7831  -15.6685    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1928  -16.3847    0.0000 N   0  0  3  0  0  0           0  0  0
   20.0178  -16.3880    0.0000 C   0  0  0  0  0  0           0  0  0
   20.4276  -17.1040    0.0000 N   0  0  0  0  0  0           0  0  0
   20.4332  -15.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   21.2526  -17.1073    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6607  -17.8240    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4850  -17.8275    0.0000 C   0  0  0  0  0  0           0  0  0
   22.9011  -17.1141    0.0000 C   0  0  0  0  0  0           0  0  0
   22.4870  -16.3956    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6641  -16.3956    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8333  -14.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1192  -14.6089    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4051  -14.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6932  -14.6054    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6895  -15.4308    0.0000 N   0  0  3  0  0  0           0  0  0
   10.4043  -15.8449    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1226  -15.4337    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9739  -15.8412    0.0000 C   0  0  0  0  0  0           0  0  0
   18.7775  -17.0976    0.0000 C   0  0  0  0  0  0           0  0  0
   23.7262  -17.1162    0.0000 Cl  0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 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
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  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
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 26 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.67778070526608

><pIC50 value against TTDS00270>
7.44369749923271

$$$$

          11280715532D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
    6.0850   -1.4566    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0839   -2.2841    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7951   -2.6950    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7935   -1.0418    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7911   -0.2167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.5089   -1.4533    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5090   -2.2796    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2951   -2.5336    0.0000 S   0  0  0  0  0  0           0  0  0
    8.7823   -1.8644    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2950   -1.1991    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5526   -0.4142    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3583   -0.2449    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6121    0.5393    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0583    1.1505    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2475    0.9762    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9975    0.1922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3110    1.9359    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1180    2.1117    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3745    2.8932    0.0000 O   0  0  0  0  0  0           0  0  0
   10.6723    1.4983    0.0000 N   0  0  0  0  0  0           0  0  0
   11.4794    1.6702    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0325    1.0536    0.0000 C   0  0  0  0  0  0           0  0  0
   12.8389    1.2251    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0923    2.0112    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5331    2.6259    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7289    2.4514    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3891    0.6153    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
  3  7  2  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 16 11  2  0     0  0
  6  4  2  0     0  0
 14 17  1  0     0  0
  4  1  1  0     0  0
 17 18  1  0     0  0
  7  8  1  0     0  0
 18 19  2  0     0  0
  8  9  1  0     0  0
 18 20  1  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
 10  6  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
 10 11  1  0     0  0
 23 24  2  0     0  0
  4  5  1  0     0  0
 24 25  1  0     0  0
 11 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  6  7  1  0     0  0
 23 27  1  0     0  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00270>
7.95860731484177

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 36  0     0  0            999 V2000
   -2.4071   -9.4645    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6911   -9.8743    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4102   -8.6395    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6973   -8.2243    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9825   -8.6397    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9937   -6.9936    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7032   -7.4066    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2727   -7.3993    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2744   -8.2243    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5097   -8.4809    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9960   -7.8144    0.0000 C   0  0  3  0  0  0           0  0  0
    0.5124   -7.1461    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4042   -8.5250    0.0000 F   0  0  0  0  0  0           0  0  0
    1.5085   -7.1679    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.4020  -11.1216    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4008  -11.9466    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6856  -12.3579    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6890  -13.1803    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9747  -13.5916    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.2599  -13.1779    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2639  -12.3486    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9787  -11.9411    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1192  -10.7143    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1200   -9.8797    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9141   -9.6225    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.4041  -10.2983    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9127  -10.9729    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4558  -13.5883    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1690  -13.1737    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8847  -13.5842    0.0000 N   0  0  0  0  0  0           0  0  0
    1.1666  -12.3487    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8871  -14.4092    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6028  -14.8196    0.0000 C   0  0  0  0  0  0           0  0  0
 23 15  1  0     0  0
  6  7  2  0     0  0
 15 16  1  0     0  0
  7  4  1  0     0  0
 16 17  1  0     0  0
  8  9  2  0     0  0
 17 18  2  0     0  0
 18 19  1  0     0  0
  3  4  1  0     0  0
 19 20  2  0     0  0
  1  2  2  0     0  0
 20 21  1  0     0  0
  4  5  2  0     0  0
 21 22  2  0     0  0
 22 17  1  0     0  0
 23 24  2  0     0  0
  5  9  1  0     0  0
  9 10  1  0     0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 26 27  2  0     0  0
 27 23  1  0     0  0
 24  1  1  0     0  0
 20 28  1  0     0  0
 11 13  1  0     0  0
 28 29  1  0     0  0
  8  6  1  0     0  0
 29 30  1  0     0  0
 11 14  1  0     0  0
 29 31  2  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
8.15490195998574

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

          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 TTDS00270>
6.94309514866353

$$$$

          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 TTDS00270>
7.74472749489669

$$$$

          11280715072D 1   1.00000     0.00000     0

 26 29  0     0  0            999 V2000
    5.4000   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.6667    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6792   -3.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4000   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -1.4292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1125   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4000   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2542   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -1.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2542   -0.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -3.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -5.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -3.4917    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  7  2  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9  4  1  0     0  0
 10 20  1  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  8  1  0     0  0
 14  8  2  0     0  0
 15 12  2  0     0  0
 16  9  1  0     0  0
 17  5  1  0     0  0
 18  7  1  0     0  0
 19 23  1  0     0  0
 20 24  2  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 25 17  2  0     0  0
 26 25  1  0     0  0
  4  3  1  0     0  0
 26 18  2  0     0  0
 15 11  1  0     0  0
 10 19  2  0     0  0
M  END

><pIC50 value against TTDS00008>
7.39794000867204

><pIC50 value against TTDS00270>
5.69897000433602

$$$$

  CDK    9/16/09,9:48

 21 23  0  0  0  0  0  0  0  0999 V2000
   13.6273   -5.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6260   -6.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3384   -6.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3365   -5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0540   -5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0531   -6.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7661   -6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4845   -6.4404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4854   -5.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7678   -5.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1974   -6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9123   -6.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6236   -6.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3380   -6.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3406   -5.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6226   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9112   -5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0549   -5.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9130   -5.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3325   -4.3777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0507   -6.8663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
  8 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  2  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  2  0  0  0  0 
  5  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  4  1  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 12  1  0  0  0  0 
  5 10  1  0  0  0  0 
 15 18  1  0  0  0  0 
  6  7  1  0  0  0  0 
  1 19  1  0  0  0  0 
  7  8  2  0  0  0  0 
  4 20  1  0  0  0  0 
  8  9  1  0  0  0  0 
 14 21  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.06550154875643

><pIC50 value against TTDS00270>
5.22914798835786

$$$$

          11280715532D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
   -0.3131  -13.1419    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1001  -12.3432    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2726  -13.7275    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6986  -12.1301    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2797  -12.7164    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0783  -12.4987    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2865  -11.7052    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7065  -11.1232    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9101  -11.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3540  -16.7201    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.3480  -17.5511    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6324  -17.9576    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.6386  -16.3066    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6386  -15.4816    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.9159  -16.7161    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9144  -17.5402    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1287  -17.7965    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.6449  -17.1274    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.1306  -16.4605    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8787  -15.6710    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0713  -15.5048    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8152  -14.7195    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3702  -14.1063    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1839  -14.2831    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4331  -15.0684    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1192  -13.3166    0.0000 N   0  0  0  0  0  0           0  0  0
    0.3289  -10.7574    0.0000 F   0  0  0  0  0  0           0  0  0
    2.6618  -13.0766    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2380  -13.6532    0.0000 F   0  0  0  0  0  0           0  0  0
    3.2411  -12.4946    0.0000 F   0  0  0  0  0  0           0  0  0
    2.0867  -13.6627    0.0000 F   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  7  1  0     0  0
  7  8  2  0     0  0
  8  9  1  0     0  0
  9  4  2  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 16  2  0     0  0
 15 13  2  0     0  0
 13 10  1  0     0  0
 13 14  1  0     0  0
 15 16  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 15  1  0     0  0
 19 20  1  0     0  0
 20 21  2  0     0  0
 21 22  1  0     0  0
 22 23  2  0     0  0
 23 24  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
 23 26  1  0     0  0
 26  1  1  0     0  0
  9 27  1  0     0  0
  1  2  1  0     0  0
  6 28  1  0     0  0
  1  3  2  0     0  0
 28 29  1  0     0  0
  2  4  1  0     0  0
 28 30  1  0     0  0
  4  5  1  0     0  0
 28 31  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00270>
7.55284196865778

$$$$

          05080814032D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    7.3444   -5.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3432   -6.1857    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0581   -6.5985    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0563   -4.9455    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7716   -5.3547    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7719   -6.1857    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5624   -6.4423    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5619   -5.0977    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0520   -5.7736    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8463   -5.5165    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8471   -4.6815    0.0000 N   0  0  0  0  0  0           0  0  0
   10.0534   -4.4228    0.0000 N   0  0  0  0  0  0           0  0  0
   11.5154   -6.0013    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5146   -6.8263    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2990   -7.0821    0.0000 S   0  0  0  0  0  0           0  0  0
   12.7846   -6.4151    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3003   -5.7472    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0583   -7.4235    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3439   -7.8362    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6293   -7.4239    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3441   -8.6612    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5395   -6.6041    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7325   -6.4328    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3202   -7.1474    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8724   -7.7602    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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
 20 22  2  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
 23 24  2  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
M  END

><pIC50 value against TTDS00008>
6.95860731484177

><pIC50 value against TTDS00270>
5.95860731484178

$$$$

          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 TTDS00270>
5.36351210364664

$$$$

          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 TTDS00270>
7.82390874094432

$$$$

          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 TTDS00270>
8.22184874961636

$$$$

          11280715532D 1   1.00000     0.00000     0

 40 45  0     0  0            999 V2000
   -2.1558    1.9846    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1570    1.1570    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4441    0.7441    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4460    2.3974    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7279    1.9886    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7273    1.1616    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0594    0.9065    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0585    2.2446    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5394    1.5772    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3229    1.8283    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3262    2.6510    0.0000 N   0  0  0  0  0  0           0  0  0
    0.5447    2.9082    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9883    1.3407    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9827    0.5195    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7663    0.2615    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2539    0.9270    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7715    1.5963    0.0000 S   0  0  0  0  0  0           0  0  0
    4.0789    0.9238    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8721    0.7456    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.5836    1.1661    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.5845    1.9839    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3000    2.4037    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.0119    1.9946    0.0000 N   0  0  3  0  0  0           0  0  0
   -5.0159    1.1696    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3016    0.7554    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7249    2.4095    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4886    0.2077    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3136    0.2045    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7233   -0.5116    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7289    0.9173    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5483   -0.5148    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9565   -1.2314    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7807   -1.2351    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1967   -0.5216    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7827    0.1968    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9598    0.1969    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1900   -1.9513    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0733   -0.5051    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2483   -0.5019    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8330   -1.2148    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  2 19  1  0     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
  9 10  2  0     0  0
 10 11  1  0     0  0
 21 20  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 20  1  0     0  0
 11 12  1  0     0  0
 23 26  1  0     0  0
 12  8  2  0     0  0
 18 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  0     0  0
 28 29  1  0     0  0
 13 14  2  0     0  0
 28 30  2  0     0  0
  3  6  2  0     0  0
 29 31  1  0     0  0
  6  7  1  0     0  0
 31 32  2  0     0  0
  7  9  1  0     0  0
 32 33  1  0     0  0
  8  5  1  0     0  0
 33 34  2  0     0  0
 14 15  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 35 36  2  0     0  0
 36 31  1  0     0  0
 16 17  1  0     0  0
 33 37  1  0     0  0
 17 13  1  0     0  0
 27 38  1  0     0  0
  8  9  1  0     0  0
 38 39  1  0     0  0
 16 18  1  0     0  0
 39 40  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.45593195564972

><pIC50 value against TTDS00270>
7.1249387366083

$$$$

  CDK    9/16/09,9:52

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.0786  -11.7376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773  -12.5652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7903  -12.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7883  -11.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5065  -11.7336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5075  -12.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2235  -12.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9388  -12.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9337  -11.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2172  -11.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6432  -11.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3606  -11.7186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719  -11.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0670  -10.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3449  -10.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6365  -10.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183  -10.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7887  -11.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7937  -12.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5007  -11.2936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2177  -11.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6345  -12.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0428  -11.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7911  -13.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0770  -14.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778  -15.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3621  -13.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  2  0  0  0  0 
 16 11  1  0  0  0  0 
  9 11  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 13 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  1  1  0  0  0  0 
 18 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 22 21  1  0  0  0  0 
 23 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10  5  1  0  0  0  0 
  2  3  1  0  0  0  0 
  3 24  1  0  0  0  0 
 11 12  2  0  0  0  0 
 24 25  1  0  0  0  0 
  5  6  1  0  0  0  0 
 25 26  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 27  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
5.94119451332409

><pIC50 value against TTDS00270>
6.37571790416433

$$$$

          11280715532D 1   1.00000     0.00000     0

 38 43  0     0  0            999 V2000
   11.8234   -3.2862    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8220   -4.1137    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5351   -4.5267    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5331   -2.8734    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2512   -3.2822    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2517   -4.1091    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0384   -4.3642    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0375   -3.0262    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5185   -3.6937    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3019   -3.4425    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3052   -2.6198    0.0000 N   0  0  0  0  0  0           0  0  0
   14.5237   -2.3626    0.0000 N   0  0  0  0  0  0           0  0  0
   15.9674   -3.9302    0.0000 C   0  0  0  0  0  0           0  0  0
   15.9618   -4.7513    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7454   -5.0094    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2330   -4.3438    0.0000 C   0  0  0  0  0  0           0  0  0
   16.7507   -3.6745    0.0000 S   0  0  0  0  0  0           0  0  0
   18.0580   -4.3471    0.0000 C   0  0  0  0  0  0           0  0  0
   18.4676   -5.0631    0.0000 N   0  0  3  0  0  0           0  0  0
   19.2926   -5.0663    0.0000 C   0  0  0  0  0  0           0  0  0
   19.7024   -5.7824    0.0000 N   0  0  0  0  0  0           0  0  0
   19.7079   -4.3534    0.0000 O   0  0  0  0  0  0           0  0  0
   20.5274   -5.7856    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9355   -6.5023    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7597   -6.5058    0.0000 C   0  0  0  0  0  0           0  0  0
   22.1758   -5.7924    0.0000 C   0  0  0  0  0  0           0  0  0
   21.7617   -5.0740    0.0000 C   0  0  0  0  0  0           0  0  0
   20.9388   -5.0739    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1085   -2.8743    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3944   -3.2874    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6805   -2.8743    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9684   -3.2839    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9649   -4.1092    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6796   -4.5234    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3978   -4.1121    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2493   -4.5196    0.0000 C   0  0  0  0  0  0           0  0  0
   18.0524   -5.7759    0.0000 C   0  0  0  0  0  0           0  0  0
   23.0008   -5.7945    0.0000 F   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 16 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
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  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
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 26 38  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.79588001734407

><pIC50 value against TTDS00270>
7.22914798835786

$$$$

          05080814042D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
   13.2118   -0.3231    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9175   -0.7441    0.0000 O   0  0  0  0  0  0           0  0  0
   13.2086    0.5245    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9111    0.9511    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6156    0.5243    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6040    2.2155    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9050    1.7912    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2170   -2.0256    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2183   -2.8732    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9231   -3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9196   -4.1407    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6235   -4.5633    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3236   -4.1382    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3195   -3.2862    0.0000 C   0  0  0  0  0  0           0  0  0
   14.6194   -2.8676    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5144   -1.6071    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5136   -0.7497    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7321   -0.4854    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2500   -1.1798    0.0000 N   0  0  0  0  0  0           0  0  0
   11.7334   -1.8728    0.0000 N   0  0  3  0  0  0           0  0  0
   15.3079    1.8026    0.0000 C   0  0  0  0  0  0           0  0  0
   15.3087    0.9511    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4693   -2.6783    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0633   -4.5522    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7916   -4.1186    0.0000 C   0  0  0  0  0  0           0  0  0
   17.5312   -4.5325    0.0000 N   0  0  0  0  0  0           0  0  0
   16.7803   -3.2710    0.0000 O   0  0  0  0  0  0           0  0  0
   17.5426   -5.3800    0.0000 C   0  0  0  0  0  0           0  0  0
   16.0431    2.2242    0.0000 S   0  0  0  0  0  0           0  0  0
   16.7760    1.7982    0.0000 C   0  0  3  0  0  0           0  0  0
   17.5042    1.3785    0.0000 F   0  0  0  0  0  0           0  0  0
   16.3513    1.0647    0.0000 F   0  0  0  0  0  0           0  0  0
   17.2068    2.5283    0.0000 F   0  0  0  0  0  0           0  0  0
 15 10  1  0     0  0
 16 17  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
 16  8  1  0     0  0
  3  4  1  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 20  1  0     0  0
 20 16  1  0     0  0
 21 22  2  0     0  0
  8  9  1  0     0  0
  1  2  2  0     0  0
  9 10  1  0     0  0
 20 23  1  0     0  0
  4  5  2  0     0  0
 13 24  1  0     0  0
 10 11  2  0     0  0
 24 25  1  0     0  0
  5 22  1  0     0  0
 25 26  1  0     0  0
 11 12  1  0     0  0
 25 27  2  0     0  0
 17  1  1  0     0  0
 26 28  1  0     0  0
 12 13  2  0     0  0
 21 29  1  0     0  0
 21  6  1  0     0  0
 29 30  1  0     0  0
 13 14  1  0     0  0
 30 31  1  0     0  0
  1  3  1  0     0  0
 30 32  1  0     0  0
 14 15  2  0     0  0
 30 33  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.20760831050175

><pIC50 value against TTDS00270>
7.76955107862173

$$$$

          05080814032D 1   1.00000     0.00000     0

 24 27  0     0  0            999 V2000
   -1.7467  -15.1409    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7478  -15.9680    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333  -16.3807    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0351  -14.7282    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3199  -15.1373    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3197  -15.9680    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4705  -16.2245    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4701  -14.8804    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9600  -15.5560    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7540  -15.2990    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7549  -14.4643    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9614  -14.2057    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4230  -15.7837    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4221  -16.6084    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2063  -16.8641    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6918  -16.1973    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2077  -15.5296    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0331  -17.2054    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3187  -17.6176    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7471  -17.6180    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4615  -17.2058    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1757  -17.6184    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8900  -17.2062    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1755  -18.4431    0.0000 O   0  0  0  0  0  0           0  0  0
 10 11  1  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 13 14  2  0     0  0
  2  3  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  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
 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  2  0     0  0
  5  4  2  0     0  0
 18 20  1  0     0  0
  4  1  1  0     0  0
 20 21  1  0     0  0
  5  6  1  0     0  0
 21 22  1  0     0  0
 22 23  1  0     0  0
  9 10  2  0     0  0
 22 24  2  0     0  0
M  END

><pIC50 value against TTDS00008>
6.38721614328026

><pIC50 value against TTDS00270>
5.28819277095881

$$$$

  SciTegic02211115552D

 32 36  0  0  0  0            999 V2000
    6.9405   -3.5292    0.0000 C   0  0
    6.9393   -4.3556    0.0000 C   0  0
    7.6533   -4.7679    0.0000 C   0  0
    7.6515   -3.1169    0.0000 C   0  0
    8.3660   -3.5256    0.0000 C   0  0
    8.3663   -4.3556    0.0000 C   0  0
    9.1558   -4.6119    0.0000 N   0  0
    9.6436   -3.9402    0.0000 C   0  0
    9.1550   -3.2695    0.0000 C   0  0
   10.4677   -3.9399    0.0000 O   0  0
    9.5481   -2.5452    0.0000 C   0  0
   10.3719   -2.5236    0.0000 C   0  0
   10.8732   -3.1767    0.0000 N   0  0
   10.8361   -1.8448    0.0000 C   0  0
   10.5588   -1.0689    0.0000 C   0  0
    6.2267   -3.1174    0.0000 F   0  0
   11.6487   -2.9008    0.0000 C   0  0
   11.6300   -2.0759    0.0000 C   0  0
   12.2660   -1.5411    0.0000 C   0  0
   12.3110   -3.4024    0.0000 C   0  0
   13.0779   -1.7012    0.0000 N   0  0
   13.1155   -3.1966    0.0000 C   0  0
   13.4538   -2.4388    0.0000 C   0  0
   12.0602   -0.7432    0.0000 O   0  0
   13.5024   -0.9945    0.0000 C   0  0
   14.3264   -1.0089    0.0000 C   0  0
   14.7508   -0.3025    0.0000 N   0  0
   15.5770   -0.3203    0.0000 C   0  0
   16.0012    0.3820    0.0000 C   0  0
   15.6052    1.1050    0.0000 O   0  0
   14.7804    1.1214    0.0000 C   0  0
   14.3516    0.4146    0.0000 C   0  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
  1 16  1  0
  6  7  1  0
  7  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  5  1  0
 17 20  1  0
  4  1  1  0
 19 21  1  0
  8 10  2  0
 20 22  1  0
  5  6  1  0
 21 23  1  0
 22 23  1  0
  9 11  2  0
 19 24  2  0
 21 25  1  0
 11 12  1  0
 25 26  1  0
 13 17  1  0
 26 27  1  0
 27 28  1  0
  2  3  1  0
  3  6  2  0
 12 13  1  0
 18 14  1  0
 14 12  2  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END

><pIC50 value against TTDS00008>
9

><pIC50 value against TTDS00270>
8.39794000867204

$$$$

  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 TTDS00270>
7.4089353929735

$$$$

  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 TTDS00270>
8

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.9417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -9.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0875   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3792  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13 24  2  0     0  0
 14  6  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  2  2  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 28  2  0     0  0
 24 29  1  0     0  0
 25 12  2  0     0  0
 26  7  2  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
 32 26  1  0     0  0
  5 20  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00008>
8.93554201077308

><pIC50 value against TTDS00270>
6.97881070093006

$$$$

  CDK    9/16/09,9:55

 31 35  0  0  0  0  0  0  0  0999 V2000
   -0.0821   -5.3017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993   -6.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -6.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683   -5.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -4.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3926   -5.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486   -6.0944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -4.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773   -5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414   -5.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361   -6.3175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0711   -5.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070   -5.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -3.8385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -6.7316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683   -6.6954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -7.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332   -7.3515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -8.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -8.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -8.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -9.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -9.4405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9414   -8.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7619   -8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2082   -9.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8278  -10.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0010  -10.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  2  0  0  0  0 
  3  4  2  0  0  0  0 
  2 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
  8 11  1  0  0  0  0 
 18 19  1  0  0  0  0 
 10  9  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9  7  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10 11  2  0  0  0  0 
 21 22  2  0  0  0  0 
  4  5  1  0  0  0  0 
 22 23  1  0  0  0  0 
  2  3  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  5  6  2  0  0  0  0 
 22 25  1  0  0  0  0 
  6  1  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  1  2  2  0  0  0  0 
  4  7  1  0  0  0  0 
 10 15  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 26 31  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
M  END

><pIC50 value against TTDS00008>
7

><pIC50 value against TTDS00270>
5.2839966563652

$$$$

  Mrv0541 04051115152D          

 30 34  0  0  0  0            999 V2000
   -0.2093    3.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    3.3793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    3.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.9043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    2.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052    4.6168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -1.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2197   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341   -0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    0.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -2.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382   -1.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -1.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -2.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9078   -1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.3158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0873   -3.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1373   -3.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
 10  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  0  0  0  0
 12  8  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 19  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 20 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

><pIC50 value against TTDS00008>
7.31875876262441

><pIC50 value against TTDS00270>
8.21467016498923

$$$$

          08180812492D 1   1.00000     0.00000     0

 27 30  0     0  0            999 V2000
   -4.1461  -17.3985    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4297  -16.9852    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4325  -16.1547    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1479  -15.7455    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1532  -14.9234    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4383  -14.5094    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4404  -13.6851    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1567  -13.2740    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8723  -13.6930    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8667  -14.5159    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6480  -17.2405    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.8609  -16.9857    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.8612  -16.1577    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.6494  -15.9035    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.1415  -16.5752    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.9066  -15.1197    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.1602  -12.4490    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4476  -12.0334    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7313  -12.4428    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.4511  -11.2084    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.0186  -12.0272    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3058  -12.4404    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5937  -12.0255    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5968  -11.1996    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3180  -10.7904    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0273  -11.2076    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1224  -12.4353    0.0000 Br  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 TTDS00270>
8.15490195998574

$$$$

          11280715542D 1   1.00000     0.00000     0

 39 44  0     0  0            999 V2000
   11.2688   -9.1162    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2674   -9.9437    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9805  -10.3566    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9785   -8.7034    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6967   -9.1121    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6972   -9.9391    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4839  -10.1942    0.0000 C   0  0  0  0  0  0           0  0  0
   13.4829   -8.8561    0.0000 C   0  0  0  0  0  0           0  0  0
   13.9638   -9.5236    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7474   -9.2725    0.0000 C   0  0  0  0  0  0           0  0  0
   14.7506   -8.4498    0.0000 N   0  0  0  0  0  0           0  0  0
   13.9692   -8.1925    0.0000 N   0  0  0  0  0  0           0  0  0
   15.4129   -9.7601    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4071  -10.5813    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1908  -10.8393    0.0000 C   0  0  0  0  0  0           0  0  0
   16.6784  -10.1737    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1961   -9.5045    0.0000 S   0  0  0  0  0  0           0  0  0
   17.5034  -10.1770    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9130  -10.8931    0.0000 N   0  0  3  0  0  0           0  0  0
   18.7380  -10.8963    0.0000 C   0  0  0  0  0  0           0  0  0
   19.1478  -11.6124    0.0000 N   0  0  0  0  0  0           0  0  0
   19.1534  -10.1834    0.0000 O   0  0  0  0  0  0           0  0  0
   19.9728  -11.6156    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3809  -12.3322    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2051  -12.3357    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6212  -11.6224    0.0000 C   0  0  0  0  0  0           0  0  0
   21.2071  -10.9040    0.0000 C   0  0  0  0  0  0           0  0  0
   20.3843  -10.9039    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5540   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8399   -9.1174    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1259   -8.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4139   -9.1139    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4103   -9.9392    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1250  -10.3533    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8433   -9.9421    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6947  -10.3496    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4978  -11.6059    0.0000 C   0  0  0  0  0  0           0  0  0
   21.6145  -13.0521    0.0000 Cl  0  0  0  0  0  0           0  0  0
   22.4462  -11.6245    0.0000 Cl  0  0  0  0  0  0           0  0  0
 16 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
 20 21  1  0     0  0
  5  6  1  0     0  0
 20 22  2  0     0  0
 21 23  1  0     0  0
  9 10  2  0     0  0
 23 24  2  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
  2  3  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
 10 13  1  0     0  0
  1 29  1  0     0  0
 13 14  2  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  3  6  2  0     0  0
  6  7  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
 14 15  1  0     0  0
 30 35  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 35  1  0     0  0
 15 16  2  0     0  0
 33 36  1  0     0  0
 16 17  1  0     0  0
 19 37  1  0     0  0
 17 13  1  0     0  0
 25 38  1  0     0  0
  8  9  1  0     0  0
 26 39  1  0     0  0
M  END

><pIC50 value against TTDS00008>
7.74472749489669

><pIC50 value against TTDS00270>
7.55284196865778

$$$$

          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 TTDS00270>
8.15490195998574

$$$$

          08180812492D 1   1.00000     0.00000     0

 30 33  0     0  0            999 V2000
   12.2789  -17.5402    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9953  -17.1269    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9925  -16.2963    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2771  -15.8872    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2718  -15.0651    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9867  -14.6510    0.0000 C   0  0  0  0  0  0           0  0  0
   12.9846  -13.8268    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2683  -13.4156    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5527  -13.8347    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5583  -14.6575    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7770  -17.3822    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5641  -17.1273    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5638  -16.2994    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7756  -16.0452    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2915  -16.7168    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5184  -15.2613    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2648  -12.5906    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9774  -12.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6937  -12.5845    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9739  -11.3501    0.0000 O   0  0  0  0  0  0           0  0  0
   14.4064  -12.1689    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1192  -12.5820    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8313  -12.1672    0.0000 C   0  0  0  0  0  0           0  0  0
   15.8282  -11.3413    0.0000 C   0  0  0  0  0  0           0  0  0
   15.1070  -10.9321    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3977  -11.3493    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5404  -10.9248    0.0000 C   0  0  3  0  0  0           0  0  0
   17.2500  -10.5042    0.0000 F   0  0  0  0  0  0           0  0  0
   16.9589  -11.6357    0.0000 F   0  0  0  0  0  0           0  0  0
   16.1219  -10.2138    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
 24 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>
7.49485002168009

><pIC50 value against TTDS00270>
7.56863623584101

$$$$

  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 TTDS00270>
7.20065945054642

$$$$

          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 TTDS00270>
7.30102999566398

$$$$
