
  SciTegic02271217242D

 32 34  0  0  0  0            999 V2000
   -3.9375   -8.6792    0.0000 C   0  0
   -3.9375   -9.5042    0.0000 C   0  0
   -3.2255   -9.9125    0.0000 C   0  0  2  0  0  0
   -3.2255   -8.2625    0.0000 C   0  0
   -2.5135   -8.6792    0.0000 C   0  0  1  0  0  0
   -2.5135   -9.5052    0.0000 C   0  0  1  0  0  0
   -1.7279   -9.7605    0.0000 C   0  0
   -1.2423   -9.0922    0.0000 C   0  0
   -1.7278   -8.4240    0.0000 C   0  0  2  0  0  0
   -4.6514   -9.9177    0.0000 O   0  0
   -2.5208   -7.8542    0.0000 C   0  0
   -3.2259  -10.7375    0.0000 C   0  0
   -3.9406  -11.1496    0.0000 C   0  0
   -3.9410  -11.9746    0.0000 C   0  0
   -4.6551  -12.3824    0.0000 C   0  0
   -4.6559  -13.2067    0.0000 C   0  0
   -3.9411  -13.6204    0.0000 C   0  0
   -3.2240  -13.2038    0.0000 C   0  0
   -3.2268  -12.3810    0.0000 C   0  0
   -2.5143  -11.9650    0.0000 C   0  0
   -5.3708  -13.6185    0.0000 O   0  0
   -0.9042   -8.4208    0.0000 H   0  0
   -1.7333   -7.5958    0.0000 C   0  0  1  0  0  0
   -1.0216   -7.1786    0.0000 C   0  0
   -2.4505   -7.1881    0.0000 C   0  0
   -0.3044   -7.5864    0.0000 C   0  0
    0.4073   -7.1691    0.0000 C   0  0
    1.1245   -7.5769    0.0000 C   0  0
    1.8362   -7.1597    0.0000 C   0  0
    1.1300   -8.4019    0.0000 C   0  0
   -2.5208  -10.3292    0.0000 H   0  0
    0.4018   -6.3442    0.0000 C   0  0
  3  6  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 16 21  1  0
  2 10  2  0
  9 22  1  6
  5  6  1  0
  9 23  1  0
  5 11  1  1
 23 24  1  0
 23 25  1  6
  3 12  1  6
 24 26  1  0
  1  2  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  4  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  2  3  1  0
  6 31  1  6
 14 15  2  0
 27 32  2  0
M  END

><pIC50 value against TTDS00247>
5.82973828460504

><pIC50 value against TTDS00269>
5.63827216398241

$$$$

  SciTegic11161111432D

 41 45  0  0  0  0            999 V2000
    0.8658  -20.3861    0.0000 N   0  0
    0.1509  -19.9736    0.0000 N   0  0
   -0.5637  -20.3864    0.0000 C   0  0
   -1.2785  -19.9740    0.0000 C   0  0
   -0.5635  -21.2117    0.0000 O   0  0
   -1.2786  -19.1487    0.0000 O   0  0
   -1.9929  -20.3861    0.0000 C   0  0
   -2.6741  -21.5310    0.0000 N   0  0
   -1.9163  -21.2042    0.0000 C   0  0
   -3.2191  -20.9113    0.0000 C   0  0
   -2.7985  -20.2040    0.0000 C   0  0
   -3.2006  -19.4881    0.0000 C   0  0
   -4.0233  -19.4784    0.0000 C   0  0
   -4.4421  -20.1905    0.0000 C   0  0
   -4.0375  -20.9034    0.0000 C   0  0
    1.5803  -19.9733    0.0000 C   0  0
    2.2951  -20.3857    0.0000 C   0  0
    2.2898  -21.2080    0.0000 C   0  0
    3.0038  -21.6203    0.0000 C   0  0
    3.7194  -21.2075    0.0000 C   0  0
    3.7165  -20.3779    0.0000 C   0  0
    3.0020  -19.9693    0.0000 C   0  0
    1.5801  -19.1480    0.0000 O   0  0
    4.4347  -21.6190    0.0000 C   0  0
    4.4332  -22.4417    0.0000 C   0  0
    5.1478  -22.8531    0.0000 C   0  0
    5.8628  -22.4393    0.0000 C   0  0
    5.8589  -21.6098    0.0000 C   0  0
    5.1438  -21.2021    0.0000 C   0  0
    6.5714  -21.1935    0.0000 C   0  0
    7.2883  -21.6025    0.0000 O   0  0
    8.0009  -21.1863    0.0000 C   0  0
    8.7158  -21.6002    0.0000 C   0  0
    9.4280  -21.1846    0.0000 C   0  0
    9.4242  -20.3584    0.0000 C   0  0
    8.7023  -19.9497    0.0000 C   0  0
    7.9932  -20.3676    0.0000 C   0  0
   10.1362  -19.9413    0.0000 C   0  0
   10.8535  -20.3493    0.0000 C   0  0
   11.5656  -19.9321    0.0000 O   0  0
   12.2829  -20.3401    0.0000 C   0  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  4  7  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  7 11  1  0
 28 30  1  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
  1 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 10  8  1  0
 36 37  2  0
 37 32  1  0
 17 18  2  0
 35 38  1  0
  8  9  1  0
 38 39  1  0
 18 19  1  0
 39 40  1  0
  9  7  2  0
 40 41  1  0
M  END

><pIC50 value against TTDS00247>
6.42021640338319

><pIC50 value against TTDS00269>
6.16749108729376

$$$$

  SciTegic01161211263D

 37 42  0  0  0  0            999 V2000
   11.0726   -1.2963    0.0000 N   0  0
   11.7840   -0.8841    0.0000 C   0  0
   12.4974   -1.2945    0.0000 C   0  0
   13.2125   -0.8830    0.0000 C   0  0
   13.2117   -0.0557    0.0000 C   0  0
   12.4897    0.3582    0.0000 C   0  0
   11.7777   -0.0598    0.0000 C   0  0
   13.9291   -1.2933    0.0000 C   0  0
   14.0132   -2.1133    0.0000 N   0  0
   14.6812   -0.9564    0.0000 S   0  0
   15.2362   -1.5667    0.0000 C   0  0
   14.8224   -2.2822    0.0000 C   0  0
   15.2375   -2.9947    0.0000 C   0  0
   16.0624   -2.9931    0.0000 C   0  0
   16.4702   -2.2729    0.0000 C   0  0
   16.0568   -1.5632    0.0000 C   0  0
   10.3558   -0.8864    0.0000 C   0  0
   10.3604   -0.0565    0.0000 N   0  0
    8.9297   -0.0553    0.0000 N   0  0
    9.6477    0.3576    0.0000 C   0  0
    9.6495    1.1838    0.0000 N   0  0
   10.3666    1.5933    0.0000 C   0  0
   11.2658    2.5876    0.0000 N   0  0
   10.4567    2.4115    0.0000 N   0  0
   11.6770    1.8702    0.0000 C   0  0
   11.1229    1.2552    0.0000 C   0  0
   12.5030    1.8728    0.0000 C   0  0
    9.6463   -1.2971    0.0000 C   0  0
    8.9345   -0.8814    0.0000 C   0  0
    8.2187   -1.2864    0.0000 C   0  0
    8.2134   -2.1110    0.0000 C   0  0
    8.9299   -2.5289    0.0000 C   0  0
    9.6429   -2.1175    0.0000 C   0  0
    7.4954   -2.5230    0.0000 O   0  0
    6.7811   -2.1046    0.0000 C   0  0
    8.9280   -3.3552    0.0000 O   0  0
    8.2109   -3.7647    0.0000 C   0  0
 17 18  2  0
  8  9  2  0
 19 29  1  0
  4  5  2  0
 17 28  1  0
 18 20  1  0
 20 19  2  0
  9 12  1  0
 20 21  1  0
 11 10  1  0
 21 22  1  0
 10  8  1  0
  2  3  2  0
 22 26  1  0
 25 23  1  0
 23 24  1  0
 24 22  2  0
 25 26  2  0
  5  6  1  0
 11 12  2  0
  1  2  1  0
 25 27  1  0
 12 13  1  0
  6  7  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  7  2  1  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
  3  4  1  0
 32 33  1  0
 33 28  2  0
 15 16  2  0
 31 34  1  0
 16 11  1  0
 34 35  1  0
  4  8  1  0
 32 36  1  0
  1 17  1  0
 36 37  1  0
M  END

><pIC50 value against TTDS00247>
6.01772876696043

><pIC50 value against TTDS00269>
6.09151498112135

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDS00247>
5.27572413039921

><pIC50 value against TTDS00269>
5.5654310959658

$$$$

  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    4.2869   -3.2720    0.0000 C   0  0
    4.2608   -4.0996    0.0000 C   0  0
    4.9634   -4.5342    0.0000 C   0  0
    5.6926   -4.1422    0.0000 C   0  0
    5.7147   -3.3113    0.0000 C   0  0
    5.0114   -2.8805    0.0000 C   0  0
    6.3961   -4.5728    0.0000 C   0  0
    6.4148   -5.3988    0.0000 C   0  0
    7.1750   -4.2997    0.0000 N   0  0
    7.6758   -4.9561    0.0000 C   0  0
    7.2085   -5.6345    0.0000 N   0  0
    7.7093   -6.2888    0.0000 C   0  0
    8.4862   -6.0146    0.0000 C   0  0
    8.4655   -5.1910    0.0000 S   0  0
    5.7088   -5.8242    0.0000 C   0  0
    4.9863   -5.4223    0.0000 C   0  0
    4.2791   -5.8470    0.0000 C   0  0
    5.7246   -6.6462    0.0000 N   0  0
    5.0205   -7.0732    0.0000 C   0  0
    4.2894   -6.6742    0.0000 N   0  0
    5.0395   -7.8984    0.0000 N   0  0
    4.3320   -8.3241    0.0000 C   0  0
    3.6144   -7.9216    0.0000 C   0  0
    2.9074   -8.3464    0.0000 C   0  0
    4.3531   -9.1453    0.0000 C   0  0
    3.6490   -9.5725    0.0000 C   0  0
    2.9261   -9.1718    0.0000 C   0  0
    3.6652  -10.3980    0.0000 N   0  0
    2.9564  -10.8185    0.0000 C   0  0
    2.9706  -11.6404    0.0000 C   0  0
    3.6919  -12.0430    0.0000 O   0  0
    4.4005  -11.6174    0.0000 C   0  0
    4.3879  -10.7893    0.0000 C   0  0
    5.0327   -2.0933    0.0000 N   0  0
    4.3374   -1.6480    0.0000 C   0  0
    3.6041   -2.0275    0.0000 O   0  0
    4.3754   -0.8233    0.0000 C   0  0
    5.1086   -0.4437    0.0000 C   0  0
    5.8025   -0.8899    0.0000 C   0  0
    6.5352   -0.5110    0.0000 C   0  0
    6.5737    0.3146    0.0000 C   0  0
    5.8733    0.7599    0.0000 C   0  0
    5.1434    0.3785    0.0000 C   0  0
 22 23  2  0
  7  8  2  0
 23 24  1  0
 24 27  2  0
 11 12  1  0
 26 25  2  0
 25 22  1  0
 26 27  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
  3  4  2  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
  8 11  1  0
 26 28  1  0
 28 29  1  0
 19 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 10  9  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDS00247>
6.50863830616573

><pIC50 value against TTDS00269>
6.85387196432176

$$$$

  SciTegic01161211243D

 28 31  0  0  0  0            999 V2000
   -3.8389   -3.2791    0.0000 C   0  0
   -3.8401   -4.1065    0.0000 C   0  0
   -3.1253   -4.5194    0.0000 C   0  0
   -2.4088   -4.1060    0.0000 C   0  0
   -2.4117   -3.2755    0.0000 C   0  0
   -3.1271   -2.8664    0.0000 C   0  0
   -1.6988   -2.8603    0.0000 C   0  0
   -0.9828   -3.2701    0.0000 N   0  0
   -0.2698   -2.8549    0.0000 C   0  0
    0.4462   -3.2647    0.0000 C   0  0
    0.4462   -4.0886    0.0000 C   0  0
    1.1613   -4.4983    0.0000 C   0  0
    1.8752   -4.0831    0.0000 C   0  0
    1.8695   -3.2538    0.0000 C   0  0
    1.1537   -2.8478    0.0000 C   0  0
   -4.5535   -2.8668    0.0000 O   0  0
   -4.5549   -4.5184    0.0000 O   0  0
    2.5809   -2.8361    0.0000 O   0  0
    2.5918   -4.4919    0.0000 O   0  0
   -0.9796   -4.0951    0.0000 C   0  0
   -1.6917   -4.5071    0.0000 C   0  0
   -0.2571   -5.3224    0.0000 C   0  0
   -0.2634   -4.4995    0.0000 C   0  0
   -0.9724   -5.7420    0.0000 C   0  0
   -1.6914   -5.3327    0.0000 C   0  0
   -2.3030   -5.8900    0.0000 O   0  0
   -1.9618   -6.6439    0.0000 C   0  0
   -1.1395   -6.5523    0.0000 O   0  0
 13 14  1  0
  5  7  1  0
 14 15  2  0
 15 10  1  0
  3  4  2  0
  1 16  1  0
  7  8  1  0
  2 17  1  0
 14 18  1  0
  8  9  1  0
 13 19  1  0
  4  5  1  0
  8 20  1  0
  9 10  1  0
 20 21  2  0
 21 25  1  0
  2  3  1  0
 24 22  1  0
 10 11  2  0
 22 23  2  0
 23 20  1  0
 24 25  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 24  1  0
M  END

><pIC50 value against TTDS00247>
6.08092190762393

><pIC50 value against TTDS00269>
6.76955107862173

$$$$

  SciTegic12131016242D

 19 21  0  0  0  0            999 V2000
   -2.1882   -0.6237    0.0000 C   0  0
   -1.3632   -0.6248    0.0000 C   0  0
   -0.9515    0.0880    0.0000 C   0  0
   -1.3637    0.8023    0.0000 C   0  0
   -2.1918    0.7995    0.0000 C   0  0
   -2.5998    0.0862    0.0000 C   0  0
   -2.6079    1.5140    0.0000 O   0  0
   -3.4266    0.0837    0.0000 O   0  0
   -0.1247    0.0878    0.0000 C   0  0
    0.2885   -0.6284    0.0000 N   0  0
    1.1153   -0.6286    0.0000 C   0  0
    1.5252   -1.3453    0.0000 C   0  0
    2.3480    0.0891    0.0000 C   0  0
    1.5233    0.0861    0.0000 C   0  0
    2.7657   -0.6295    0.0000 C   0  0
    2.3487   -1.3439    0.0000 C   0  0
    2.8994   -1.9614    0.0000 O   0  0
    3.6568   -1.6284    0.0000 C   0  0
    3.5741   -0.8053    0.0000 O   0  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
 12 16  1  0
  6  1  1  0
 15 13  1  0
  1  2  2  0
 13 14  2  0
 14 11  1  0
 15 16  2  0
  5  7  1  0
  3  4  2  0
  6  8  1  0
  3  9  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
M  END

><pIC50 value against TTDS00247>
5.73048705578208

><pIC50 value against TTDS00269>
5.77211329538633

$$$$

  SciTegic11161111432D

 42 46  0  0  0  0            999 V2000
    1.5615  -14.8226    0.0000 N   0  0
    0.8468  -14.4102    0.0000 N   0  0
    0.1324  -14.8230    0.0000 C   0  0
   -0.5823  -14.4106    0.0000 C   0  0
    0.1325  -15.6481    0.0000 O   0  0
   -0.5825  -13.5856    0.0000 O   0  0
   -1.2966  -14.8226    0.0000 C   0  0
   -1.9776  -15.9673    0.0000 N   0  0
   -1.2200  -15.6405    0.0000 C   0  0
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    3.6991  -16.0566    0.0000 C   0  0
    4.4144  -15.6439    0.0000 C   0  0
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    3.6972  -14.4059    0.0000 C   0  0
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    9.4097  -16.0364    0.0000 C   0  0
   10.1217  -15.6210    0.0000 C   0  0
   10.1180  -14.7950    0.0000 C   0  0
    9.3963  -14.3863    0.0000 C   0  0
    8.6873  -14.8042    0.0000 C   0  0
    9.4112  -16.8615    0.0000 C   0  0
   10.8299  -14.3778    0.0000 C   0  0
   11.5471  -14.7858    0.0000 C   0  0
   10.8246  -13.5529    0.0000 C   0  0
   11.5387  -13.9597    0.0000 C   0  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
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 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
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 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  7 11  1  0
 28 30  1  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
  1 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
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 10  8  1  0
 36 37  2  0
 37 32  1  0
 17 18  2  0
 33 38  1  0
  8  9  1  0
 35 39  1  0
 18 19  1  0
 39 40  1  0
  9  7  2  0
 39 41  1  0
 19 20  2  0
 39 42  1  0
M  END

><pIC50 value against TTDS00247>
6.2839966563652

><pIC50 value against TTDS00269>
6.17392519729917

$$$$

  CDK    9/16/09,9:46

 33 36  0  0  0  0  0  0  0  0999 V2000
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   -4.6817  -11.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4261  -10.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964  -10.1802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623  -10.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2040  -12.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585  -12.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906  -13.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787  -12.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1302  -12.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3295  -13.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763  -12.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0296  -11.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299  -11.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8189  -12.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8051  -14.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2865  -14.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4590  -14.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2803  -14.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1316  -12.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4624  -11.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479  -10.4153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892  -14.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5036  -14.6339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5021  -15.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5075  -16.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770  -15.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3273  -15.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0 
  8 10  1  0  0  0  0 
 16 17  1  0  0  0  0 
  9  6  1  0  0  0  0 
 17 18  2  0  0  0  0 
  2  6  1  0  0  0  0 
 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
  1 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14  9  1  0  0  0  0 
 30 31  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 30 33  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.35654732351381

><pIC50 value against TTDS00269>
5.11350927482752

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   23.3325   -5.5401    0.0000 C   0  0
   23.3313   -6.3692    0.0000 C   0  0
   24.0475   -6.7829    0.0000 C   0  0
   24.7654   -6.3687    0.0000 C   0  0
   24.7625   -5.5365    0.0000 C   0  0
   24.0457   -5.1266    0.0000 C   0  0
   25.4768   -5.1205    0.0000 C   0  0
   26.2371   -5.4531    0.0000 N   0  0
   25.5640   -4.2974    0.0000 S   0  0
   26.3719   -4.1224    0.0000 C   0  0
   26.7854   -4.8355    0.0000 C   0  0
   27.6053   -4.8338    0.0000 C   0  0
   28.0177   -4.1208    0.0000 C   0  0
   27.6041   -3.4077    0.0000 C   0  0
   26.7780   -3.4077    0.0000 C   0  0
   22.6151   -6.7819    0.0000 N   0  0
   21.8995   -6.3681    0.0000 C   0  0
   21.9005   -5.5415    0.0000 N   0  0
   21.1858   -5.1277    0.0000 C   0  0
   20.4687   -5.5405    0.0000 N   0  0
   21.1889   -6.7791    0.0000 C   0  0
   20.4712   -6.3723    0.0000 C   0  0
   19.7622   -6.7903    0.0000 C   0  0
   19.7697   -7.6150    0.0000 C   0  0
   20.4921   -8.0198    0.0000 C   0  0
   21.1981   -7.5995    0.0000 C   0  0
   19.0584   -8.0362    0.0000 Cl  0  0
   22.6165   -5.1270    0.0000 F   0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
  1 28  1  0
M  END

><pIC50 value against TTDS00247>
6.15490195998574

><pIC50 value against TTDS00269>
5.95860731484178

$$$$

  SciTegic02271217242D

 31 33  0  0  0  0            999 V2000
   -3.4417    1.5042    0.0000 C   0  0
   -3.4417    0.6792    0.0000 C   0  0  1  0  0  0
   -2.7296    0.2708    0.0000 C   0  0  2  0  0  0
   -2.7296    1.9208    0.0000 C   0  0
   -2.0176    1.5042    0.0000 C   0  0  1  0  0  0
   -2.0177    0.6781    0.0000 C   0  0  1  0  0  0
   -1.2321    0.4228    0.0000 C   0  0
   -0.7465    1.0911    0.0000 C   0  0
   -1.2320    1.7593    0.0000 C   0  0  2  0  0  0
   -4.1555    0.2656    0.0000 O   0  0
   -2.0250    2.3292    0.0000 C   0  0
   -2.7301   -0.5542    0.0000 C   0  0
   -3.4448   -0.9663    0.0000 C   0  0
   -3.4452   -1.7913    0.0000 C   0  0
   -4.1593   -2.1991    0.0000 C   0  0
   -4.1600   -3.0233    0.0000 C   0  0
   -3.4453   -3.4371    0.0000 C   0  0
   -2.7282   -3.0205    0.0000 C   0  0
   -2.7309   -2.1976    0.0000 C   0  0
   -2.0185   -1.7817    0.0000 C   0  0
   -4.8749   -3.4351    0.0000 O   0  0
   -0.4083    1.7625    0.0000 H   0  0
   -1.2375    2.5875    0.0000 C   0  0  1  0  0  0
   -0.5258    3.0047    0.0000 C   0  0
   -1.9547    2.9953    0.0000 C   0  0
    0.1914    2.5970    0.0000 C   0  0
    0.9031    3.0142    0.0000 C   0  0
    1.6203    2.6064    0.0000 C   0  0
    2.3320    3.0237    0.0000 C   0  0
    1.6258    1.7814    0.0000 C   0  0
   -2.0250   -0.1458    0.0000 H   0  0
 14 15  2  0
  3  6  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  9  5  1  0
 19 20  1  0
  5  4  1  0
 16 21  1  0
  2 10  1  1
  9 22  1  6
  5  6  1  0
  9 23  1  0
  5 11  1  1
 23 24  1  0
 23 25  1  6
  3 12  1  6
 24 26  2  0
  1  2  1  0
 26 27  1  0
 12 13  1  0
 27 28  1  0
  1  4  1  0
 28 29  1  0
 13 14  1  0
 28 30  1  0
  2  3  1  0
  6 31  1  6
M  END

><pIC50 value against TTDS00247>
5.61978875828839

><pIC50 value against TTDS00269>
5.5003129173816

$$$$

  SciTegic11161111432D

 27 29  0  0  0  0            999 V2000
   12.8550   -7.1204    0.0000 N   0  0
   12.1401   -6.7078    0.0000 N   0  0
   11.4254   -7.1207    0.0000 C   0  0
   10.7105   -6.7082    0.0000 C   0  0
   11.4255   -7.9461    0.0000 O   0  0
   10.7103   -5.8828    0.0000 O   0  0
    9.9958   -7.1204    0.0000 C   0  0
    9.3146   -8.2655    0.0000 N   0  0
   10.0725   -7.9386    0.0000 C   0  0
    8.7695   -7.6457    0.0000 C   0  0
    9.1902   -6.9382    0.0000 C   0  0
    8.7879   -6.2223    0.0000 C   0  0
    7.9651   -6.2126    0.0000 C   0  0
    7.5462   -6.9247    0.0000 C   0  0
    7.9509   -7.6378    0.0000 C   0  0
   13.5697   -6.7075    0.0000 C   0  0
   14.2846   -7.1200    0.0000 C   0  0
   14.2793   -7.9424    0.0000 C   0  0
   14.9934   -8.3548    0.0000 C   0  0
   15.7091   -7.9419    0.0000 C   0  0
   15.7063   -7.1122    0.0000 C   0  0
   14.9915   -6.7035    0.0000 C   0  0
   13.5695   -5.8821    0.0000 O   0  0
   16.4245   -8.3535    0.0000 C   0  0
   16.4258   -9.1789    0.0000 F   0  0
   17.1387   -7.9397    0.0000 F   0  0
   17.1333   -8.7625    0.0000 F   0  0
  4  7  1  0
 13 14  1  0
  7 11  1  0
 14 15  2  0
 15 10  1  0
  3  4  1  0
  1 16  1  0
 16 17  1  0
 10  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  7  2  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
 11 12  1  0
 24 25  1  0
  1  2  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
M  END

><pIC50 value against TTDS00247>
5.88605664769316

><pIC50 value against TTDS00269>
5.38721614328026

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   -1.8469  -12.7050    0.0000 C   0  0
   -1.8481  -13.5341    0.0000 C   0  0
   -1.1317  -13.9478    0.0000 C   0  0
   -0.4138  -13.5336    0.0000 C   0  0
   -0.4167  -12.7014    0.0000 C   0  0
   -1.1335  -12.2914    0.0000 C   0  0
    0.2977  -12.2853    0.0000 C   0  0
    1.0580  -12.6180    0.0000 N   0  0
    0.3848  -11.4623    0.0000 S   0  0
    1.1927  -11.2872    0.0000 C   0  0
    1.6064  -12.0004    0.0000 C   0  0
    2.4261  -11.9987    0.0000 C   0  0
    2.8386  -11.2856    0.0000 C   0  0
    2.4249  -10.5724    0.0000 C   0  0
    1.5990  -10.5724    0.0000 C   0  0
   -2.5642  -13.9468    0.0000 N   0  0
   -3.2799  -13.5330    0.0000 C   0  0
   -3.2788  -12.7064    0.0000 N   0  0
   -3.9935  -12.2926    0.0000 C   0  0
   -4.7108  -12.7054    0.0000 N   0  0
   -3.9925  -13.9476    0.0000 C   0  0
   -4.7082  -13.5372    0.0000 C   0  0
   -5.4194  -13.9516    0.0000 C   0  0
   -5.4161  -14.7765    0.0000 C   0  0
   -4.6957  -15.1849    0.0000 C   0  0
   -3.9874  -14.7681    0.0000 C   0  0
   -6.1296  -15.1940    0.0000 Cl  0  0
   -4.6890  -16.0116    0.0000 C   0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
 25 28  1  0
M  END

><pIC50 value against TTDS00247>
6.52287874528034

><pIC50 value against TTDS00269>
5.48148606012211

$$$$

  SciTegic11161111432D

 41 45  0  0  0  0            999 V2000
    1.1869   -9.5174    0.0000 N   0  0
    0.4719   -9.1049    0.0000 N   0  0
   -0.2427   -9.5177    0.0000 C   0  0
   -0.9577   -9.1052    0.0000 C   0  0
   -0.2426  -10.3431    0.0000 O   0  0
   -0.9579   -8.2798    0.0000 O   0  0
   -1.6723   -9.5174    0.0000 C   0  0
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   -2.8986  -10.0426    0.0000 C   0  0
   -2.4779   -9.3352    0.0000 C   0  0
   -2.8802   -8.6193    0.0000 C   0  0
   -3.7030   -8.6096    0.0000 C   0  0
   -4.1219   -9.3217    0.0000 C   0  0
   -3.7172  -10.0347    0.0000 C   0  0
    1.9016   -9.1045    0.0000 C   0  0
    2.6165   -9.5171    0.0000 C   0  0
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    3.3253  -10.7519    0.0000 C   0  0
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    3.3234   -9.1006    0.0000 C   0  0
    1.9014   -8.2791    0.0000 O   0  0
    4.7564  -10.7505    0.0000 C   0  0
    4.7550  -11.5734    0.0000 C   0  0
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    6.8935  -10.3250    0.0000 C   0  0
    7.6104  -10.7340    0.0000 O   0  0
    8.3231  -10.3177    0.0000 C   0  0
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    9.7504  -10.3161    0.0000 C   0  0
    9.7467   -9.4898    0.0000 C   0  0
    9.0248   -9.0809    0.0000 C   0  0
    8.3154   -9.4989    0.0000 C   0  0
   10.4671  -10.7255    0.0000 C   0  0
   10.4710  -11.5508    0.0000 F   0  0
   11.1800  -10.3095    0.0000 F   0  0
   11.1762  -11.1346    0.0000 F   0  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  4  7  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  7 11  1  0
 28 30  1  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
  1 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 10  8  1  0
 36 37  2  0
 37 32  1  0
 17 18  2  0
 34 38  1  0
  8  9  1  0
 38 39  1  0
 18 19  1  0
 38 40  1  0
  9  7  2  0
 38 41  1  0
M  END

><pIC50 value against TTDS00247>
6.14266750356873

><pIC50 value against TTDS00269>
6.00436480540245

$$$$

  SciTegic01161211273D

 25 29  0  0  0  0            999 V2000
    8.4683  -18.6057    0.0000 C   0  0
    8.4671  -19.4349    0.0000 C   0  0
    9.1835  -19.8488    0.0000 C   0  0
    9.9017  -19.4345    0.0000 C   0  0
    9.8988  -18.6020    0.0000 C   0  0
    9.1817  -18.1919    0.0000 C   0  0
   10.6133  -18.1858    0.0000 C   0  0
   11.3738  -18.5187    0.0000 N   0  0
   10.7005  -17.3625    0.0000 S   0  0
   11.5087  -17.1874    0.0000 C   0  0
   11.9224  -17.9008    0.0000 C   0  0
   12.7425  -17.8992    0.0000 C   0  0
   13.1550  -17.1858    0.0000 C   0  0
   12.7413  -16.4725    0.0000 C   0  0
   11.9150  -16.4725    0.0000 C   0  0
    7.7506  -19.8479    0.0000 N   0  0
    7.0348  -19.4338    0.0000 C   0  0
    7.0358  -18.6070    0.0000 N   0  0
    6.3209  -18.1930    0.0000 C   0  0
    5.6035  -18.6060    0.0000 N   0  0
    6.3210  -19.8474    0.0000 C   0  0
    5.6060  -19.4380    0.0000 C   0  0
    4.9957  -19.9915    0.0000 N   0  0
    5.3335  -20.7431    0.0000 C   0  0
    6.1526  -20.6539    0.0000 C   0  0
  6  1  1  0
  1  2  2  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDS00247>
5.82390874094432

><pIC50 value against TTDS00269>
5.82390874094432

$$$$

  CDK    9/16/09,9:20

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.8794    1.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0961   -3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -3.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0979   -1.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871   -0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3894    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1045    1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6755    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6710    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8928    0.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6833    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    2.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792    1.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8434    2.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    3.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880    2.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5180    2.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0734    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6875   -0.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958    1.0542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8186    0.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -1.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5257   -3.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0 
  8  9  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
 14 19  1  1  0  0  0 
  9 10  1  0  0  0  0 
 18 20  1  0  0  0  0 
 10 15  1  0  0  0  0 
 18 21  1  6  0  0  0 
  5  6  1  0  0  0  0 
 20 22  1  0  0  0  0 
  3  4  1  0  0  0  0 
 20 23  1  6  0  0  0 
  6  7  2  0  0  0  0 
 22 24  1  0  0  0  0 
 10 13  1  0  0  0  0 
 24 25  1  0  0  0  0 
 14 11  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26  1  1  0  0  0  0 
 11 12  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 15 28  1  6  0  0  0 
 14 15  1  0  0  0  0 
 10 29  1  1  0  0  0 
  7  2  1  0  0  0  0 
 13 30  1  6  0  0  0 
  2  3  2  0  0  0  0 
  6 31  1  0  0  0  0 
  7  8  1  0  0  0  0 
  3 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.71896663275227

><pIC50 value against TTDS00269>
5.55752023093555

$$$$

  CDK    9/16/09,9:20

 31 33  0  0  0  0  0  0  0  0999 V2000
    5.3708   -7.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708   -8.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -8.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829   -6.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949   -7.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994   -8.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5820   -8.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0612   -7.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5747   -6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875   -6.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -8.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0845   -9.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3726  -10.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570  -10.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6583  -11.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742  -12.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0902  -11.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0853  -10.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9445  -12.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7971  -10.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917   -8.8917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8253   -6.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6313   -6.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699   -5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1867   -6.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9928   -6.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5482   -7.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3542   -6.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2975   -7.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3667   -6.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  5  4  1  0  0  0  0 
 19 21  1  0  0  0  0 
  5 10  1  1  0  0  0 
  6 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
  2 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
  3 12  1  6  0  0  0 
 24 26  1  0  0  0  0 
  1  2  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 31  1  6  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.66354026615147

><pIC50 value against TTDS00269>
5.60906489289662

$$$$

  SciTegic11161111432D

 41 45  0  0  0  0            999 V2000
    1.3374   -4.3621    0.0000 N   0  0
    0.6222   -3.9494    0.0000 N   0  0
   -0.0927   -4.3625    0.0000 C   0  0
   -0.8078   -3.9498    0.0000 C   0  0
   -0.0926   -5.1881    0.0000 O   0  0
   -0.8080   -3.1242    0.0000 O   0  0
   -1.5227   -4.3621    0.0000 C   0  0
   -2.2042   -5.5076    0.0000 N   0  0
   -1.4461   -5.1805    0.0000 C   0  0
   -2.7493   -4.8875    0.0000 C   0  0
   -2.3286   -4.1798    0.0000 C   0  0
   -2.7310   -3.4637    0.0000 C   0  0
   -3.5540   -3.4540    0.0000 C   0  0
   -3.9730   -4.1664    0.0000 C   0  0
   -3.5683   -4.8797    0.0000 C   0  0
    2.0523   -3.9491    0.0000 C   0  0
    2.7674   -4.3618    0.0000 C   0  0
    2.7620   -5.1844    0.0000 C   0  0
    3.4765   -5.5970    0.0000 C   0  0
    4.1923   -5.1839    0.0000 C   0  0
    4.1895   -4.3540    0.0000 C   0  0
    3.4746   -3.9451    0.0000 C   0  0
    2.0521   -3.1235    0.0000 O   0  0
    4.9080   -5.5957    0.0000 C   0  0
    4.9066   -6.4187    0.0000 C   0  0
    5.6215   -6.8304    0.0000 C   0  0
    6.3368   -6.4163    0.0000 C   0  0
    6.3328   -5.5864    0.0000 C   0  0
    5.6175   -5.1785    0.0000 C   0  0
    5.6119   -4.3529    0.0000 C   0  0
    6.3241   -3.9352    0.0000 O   0  0
    7.0420   -4.3433    0.0000 C   0  0
    7.0458   -5.1677    0.0000 C   0  0
    7.7628   -5.5756    0.0000 C   0  0
    8.4760   -5.1580    0.0000 C   0  0
    8.4678   -4.3281    0.0000 C   0  0
    7.7504   -3.9239    0.0000 C   0  0
    9.1786   -3.9080    0.0000 C   0  0
    9.8979   -4.3135    0.0000 F   0  0
    9.1702   -3.0823    0.0000 F   0  0
    9.8912   -3.4903    0.0000 F   0  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  4  7  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  7 11  1  0
 29 30  1  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
  1 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 10  8  1  0
 36 37  2  0
 37 32  1  0
 17 18  2  0
 36 38  1  0
  8  9  1  0
 38 39  1  0
 18 19  1  0
 38 40  1  0
  9  7  2  0
 38 41  1  0
M  END

><pIC50 value against TTDS00247>
6.20760831050175

><pIC50 value against TTDS00269>
6.09151498112135

$$$$

          11290713132D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00247>
5.24033215531037

><pIC50 value against TTDS00269>
6.0329202658555

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
   -1.8436    1.5974    0.0000 C   0  0
   -1.8448    0.7694    0.0000 C   0  0
   -1.1288    0.3583    0.0000 N   0  0
   -0.4113    0.7698    0.0000 C   0  0
   -0.4141    1.6010    0.0000 N   0  0
   -1.1306    2.0126    0.0000 C   0  0
   -2.5607    0.3592    0.0000 N   0  0
   -3.2718    0.7705    0.0000 C   0  0
   -3.3541    1.5946    0.0000 C   0  0
   -4.1617    1.7661    0.0000 C   0  0
   -4.5772    1.0549    0.0000 N   0  0
   -4.0237    0.4399    0.0000 N   0  0
   -4.4993    2.5210    0.0000 C   0  0
    0.3050    0.3603    0.0000 N   0  0
    1.0200    0.7721    0.0000 C   0  0
    1.7329    0.3621    0.0000 C   0  0
    2.4473    0.7732    0.0000 C   0  0
    2.4465    1.5998    0.0000 C   0  0
    1.7252    2.0134    0.0000 C   0  0
    1.0137    1.5957    0.0000 C   0  0
    3.1592    0.3633    0.0000 C   0  0
    3.2474   -0.4561    0.0000 N   0  0
    3.9107    0.6998    0.0000 S   0  0
    4.4654    0.0859    0.0000 C   0  0
    4.0559   -0.6249    0.0000 C   0  0
    4.4666   -1.3368    0.0000 C   0  0
    5.2908   -1.3351    0.0000 C   0  0
    5.7024   -0.6156    0.0000 C   0  0
    5.2853    0.0893    0.0000 C   0  0
  4 14  1  0
  2  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
 17 21  1  0
 21 22  2  0
  5  6  2  0
  9 10  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 10 11  1  0
 11 12  1  0
 24 25  2  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDS00247>
6.72124639904717

><pIC50 value against TTDS00269>
7

$$$$

  CDK    9/16/09,9:46

 35 38  0  0  0  0  0  0  0  0999 V2000
   -3.0491   -3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2236   -3.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6384   -2.3107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3047   -2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -5.5206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202   -4.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716   -5.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -5.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829   -4.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4295   -3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3710   -3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5364   -4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583   -4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8459   -4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087   -5.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -5.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2034   -4.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3475   -6.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8289   -7.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9957   -6.2445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8168   -6.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6668   -4.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0060   -3.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0902   -2.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -6.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -6.7622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -7.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588   -7.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7573   -8.8253    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629   -9.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5828   -8.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
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 17 18  2  0  0  0  0 
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 18 19  1  0  0  0  0 
  3  4  1  0  0  0  0 
 19 20  2  0  0  0  0 
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  1 15  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 21  1  0  0  0  0 
  9 10  2  0  0  0  0 
 21 22  1  0  0  0  0 
  5  1  1  0  0  0  0 
 18 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 17 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  1  0  0  0  0 
  1  2  2  0  0  0  0 
  5 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
  8 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  2  0  0  0  0 
 29 30  1  0  0  0  0 
 14  9  1  0  0  0  0 
 30 31  1  0  0  0  0 
  2  3  1  0  0  0  0 
 31 32  1  0  0  0  0 
  7  8  1  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 32 34  1  0  0  0  0 
  8 10  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.34678748622466

><pIC50 value against TTDS00269>
5.06048074738138

$$$$

  SciTegic11161111432D

 27 29  0  0  0  0            999 V2000
    0.1447   -8.0175    0.0000 N   0  0
   -0.5702   -7.6050    0.0000 N   0  0
   -1.2851   -8.0178    0.0000 C   0  0
   -2.0001   -7.6053    0.0000 C   0  0
   -1.2849   -8.8433    0.0000 O   0  0
   -2.0003   -6.7798    0.0000 O   0  0
   -2.7147   -8.0175    0.0000 C   0  0
   -3.3961   -9.1628    0.0000 N   0  0
   -2.6381   -8.8358    0.0000 C   0  0
   -3.9412   -8.5428    0.0000 C   0  0
   -3.5205   -7.8353    0.0000 C   0  0
   -3.9228   -7.1193    0.0000 C   0  0
   -4.7457   -7.1096    0.0000 C   0  0
   -5.1645   -7.8218    0.0000 C   0  0
   -4.7599   -8.5349    0.0000 C   0  0
    0.8595   -7.6046    0.0000 C   0  0
    1.5745   -8.0172    0.0000 C   0  0
    1.5692   -8.8396    0.0000 C   0  0
    2.2833   -9.2521    0.0000 C   0  0
    2.9991   -8.8391    0.0000 C   0  0
    2.9963   -8.0094    0.0000 C   0  0
    2.2815   -7.6007    0.0000 C   0  0
    0.8593   -6.7791    0.0000 O   0  0
    3.7147   -9.2507    0.0000 C   0  0
    3.7160  -10.0762    0.0000 C   0  0
    4.4289   -8.8369    0.0000 C   0  0
    4.4234   -9.6599    0.0000 C   0  0
  4  7  1  0
 13 14  1  0
  7 11  1  0
 14 15  2  0
 15 10  1  0
  3  4  1  0
  1 16  1  0
 16 17  1  0
 10  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  7  2  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
 11 12  1  0
 24 25  1  0
  1  2  1  0
 24 26  1  0
 12 13  2  0
 24 27  1  0
M  END

><pIC50 value against TTDS00247>
5.22914798835786

><pIC50 value against TTDS00269>
5.35654732351381

$$$$

  SciTegic11161111432D

 24 26  0  0  0  0            999 V2000
   13.6415  -12.2457    0.0000 N   0  0
   12.9262  -11.8330    0.0000 N   0  0
   12.2111  -12.2461    0.0000 C   0  0
   11.4958  -11.8334    0.0000 C   0  0
   12.2113  -13.0720    0.0000 O   0  0
   11.4957  -11.0076    0.0000 O   0  0
   10.7809  -12.2457    0.0000 C   0  0
   10.0993  -13.3915    0.0000 N   0  0
   10.8576  -13.0643    0.0000 C   0  0
    9.5539  -12.7713    0.0000 C   0  0
    9.9748  -12.0635    0.0000 C   0  0
    9.5724  -11.3471    0.0000 C   0  0
    8.7492  -11.3374    0.0000 C   0  0
    8.3301  -12.0500    0.0000 C   0  0
    8.7350  -12.7634    0.0000 C   0  0
   14.3565  -11.8327    0.0000 C   0  0
   15.0718  -12.2454    0.0000 C   0  0
   15.0665  -13.0683    0.0000 C   0  0
   15.7809  -13.4809    0.0000 C   0  0
   16.4971  -13.0678    0.0000 C   0  0
   16.4941  -12.2376    0.0000 C   0  0
   15.7791  -11.8287    0.0000 C   0  0
   14.3563  -11.0069    0.0000 O   0  0
   17.2129  -13.4796    0.0000 I   0  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
  4  7  1  0
 13 14  1  0
  7 11  1  0
 14 15  2  0
 15 10  1  0
  3  4  1  0
  1 16  1  0
 16 17  1  0
 10  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  7  2  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
M  END

><pIC50 value against TTDS00247>
5.34678748622466

><pIC50 value against TTDS00269>
5.39794000867204

$$$$

  Mrv0541 04051115152D          

 36 40  0  0  0  0            999 V2000
   -1.6702    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    1.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1236   -1.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6947   -1.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092   -1.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4327   -0.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2577   -0.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522    0.0777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9077    2.2682    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0522   -1.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5526   -0.1772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    0.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452    0.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -0.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398   -0.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2398    0.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9702    0.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2002   -1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 28 27  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
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 12  8  1  0  0  0  0
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 13 14  2  0  0  0  0
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 15 24  1  0  0  0  0
 14 21  1  0  0  0  0
 19 24  1  0  0  0  0
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 19 20  1  0  0  0  0
  3 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  2  1  0  0  0  0
  4  5  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  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 TTDS00247>
6.14266750356873

><pIC50 value against TTDS00269>
5.39685562737982

$$$$

  SciTegic08241115302D

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

><pIC50 value against TTDS00247>
6.60205999132796

><pIC50 value against TTDS00269>
6

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -2.5614  -24.3639    0.0000 C   0  0
   -2.5626  -25.1932    0.0000 C   0  0
   -1.8461  -25.6069    0.0000 C   0  0
   -1.1281  -25.1927    0.0000 C   0  0
   -1.1310  -24.3603    0.0000 C   0  0
   -1.8479  -23.9502    0.0000 C   0  0
   -0.4164  -23.9442    0.0000 C   0  0
    0.3441  -24.2769    0.0000 N   0  0
   -0.3293  -23.1208    0.0000 S   0  0
    0.4789  -22.9458    0.0000 C   0  0
    0.8926  -23.6590    0.0000 C   0  0
    1.7126  -23.6574    0.0000 C   0  0
    2.1252  -22.9441    0.0000 C   0  0
    1.7114  -22.2308    0.0000 C   0  0
    0.8852  -22.2308    0.0000 C   0  0
   -3.2790  -25.6060    0.0000 N   0  0
   -3.9948  -25.1920    0.0000 C   0  0
   -3.9937  -24.3653    0.0000 N   0  0
   -4.7086  -23.9514    0.0000 C   0  0
   -5.4261  -24.3643    0.0000 N   0  0
   -4.7085  -25.6056    0.0000 C   0  0
   -5.4235  -25.1962    0.0000 C   0  0
   -6.0354  -25.7497    0.0000 N   0  0
   -5.6960  -26.5012    0.0000 C   0  0
   -4.8770  -26.4121    0.0000 C   0  0
   -4.7076  -23.1245    0.0000 O   0  0
   -3.9910  -22.7119    0.0000 C   0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
 21 22  2  0
  9  7  1  0
 10 11  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
  6  1  1  0
 19 26  1  0
  1  2  2  0
 26 27  1  0
M  END

><pIC50 value against TTDS00247>
5.19382002601611

><pIC50 value against TTDS00269>
5.35654732351381

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00247>
9.08092190762393

><pIC50 value against TTDS00269>
7.45555986268231

$$$$

  SciTegic01161211233D

 25 29  0  0  0  0            999 V2000
   10.1326   -6.3765    0.0000 N   0  0
   10.8442   -5.9641    0.0000 C   0  0
   11.5580   -6.3747    0.0000 C   0  0
   12.2732   -5.9630    0.0000 C   0  0
   12.2723   -5.1356    0.0000 C   0  0
   11.5503   -4.7215    0.0000 C   0  0
   10.8380   -5.1397    0.0000 C   0  0
   12.9900   -6.3735    0.0000 C   0  0
   13.0742   -7.1937    0.0000 N   0  0
   13.7424   -6.0365    0.0000 S   0  0
   14.2975   -6.6469    0.0000 C   0  0
   13.8835   -7.3626    0.0000 C   0  0
   14.2988   -8.0753    0.0000 C   0  0
   15.1238   -8.0736    0.0000 C   0  0
   15.5318   -7.3533    0.0000 C   0  0
   15.1183   -6.6434    0.0000 C   0  0
    9.4156   -5.9664    0.0000 C   0  0
    9.4203   -5.1363    0.0000 N   0  0
    7.9892   -5.1351    0.0000 N   0  0
    8.7074   -4.7222    0.0000 C   0  0
    8.7015   -6.3764    0.0000 C   0  0
    7.9940   -5.9615    0.0000 C   0  0
    7.3807   -6.5061    0.0000 N   0  0
    7.7092   -7.2576    0.0000 C   0  0
    8.5254   -7.1774    0.0000 N   0  0
 11 12  2  0
  1  2  1  0
 12 13  1  0
  6  7  2  0
 13 14  2  0
  7  2  1  0
 14 15  1  0
  3  4  1  0
 15 16  2  0
 16 11  1  0
  4  8  1  0
  1 17  1  0
 17 18  2  0
  8  9  2  0
 19 22  1  0
  4  5  2  0
 17 21  1  0
 18 20  1  0
 20 19  2  0
 21 22  2  0
  9 12  1  0
 11 10  1  0
 10  8  1  0
  2  3  2  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

><pIC50 value against TTDS00247>
5.95860731484178

><pIC50 value against TTDS00269>
5.92081875395237

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
  -10.1923   -3.8890    0.0000 C   0  0
   -9.4756   -4.3025    0.0000 C   0  0
   -8.7653   -3.8887    0.0000 C   0  0
   -8.7640   -3.0574    0.0000 C   0  0
   -9.4812   -2.6479    0.0000 C   0  0
  -10.9098   -4.3015    0.0000 O   0  0
  -11.6227   -3.8887    0.0000 C   0  0
   -8.0507   -2.6449    0.0000 C   0  0
   -7.3395   -3.0566    0.0000 N   0  0
   -7.3402   -3.8813    0.0000 N   0  0
   -6.5565   -4.1390    0.0000 C   0  0
   -6.0683   -3.4715    0.0000 C   0  0
   -6.5506   -2.8034    0.0000 C   0  0
   -6.2986   -2.0193    0.0000 N   0  0
   -5.2401   -3.4726    0.0000 N   0  0
   -4.8266   -2.7587    0.0000 C   0  0
   -4.0016   -2.7598    0.0000 C   0  0
   -5.2381   -2.0436    0.0000 O   0  0
   -3.5931   -3.4799    0.0000 C   0  0
   -2.7688   -3.4814    0.0000 C   0  0
   -2.3545   -2.7669    0.0000 C   0  0
   -2.7705   -2.0495    0.0000 C   0  0
   -3.5933   -2.0516    0.0000 C   0  0
   -4.0070   -1.3377    0.0000 C   0  0
   -2.3577   -4.1966    0.0000 N   0  0
   -1.5327   -4.1981    0.0000 C   0  0
   -1.1214   -4.9130    0.0000 N   0  0
   -1.1188   -3.4844    0.0000 O   0  0
   -0.2964   -4.9142    0.0000 C   0  0
    0.1128   -5.6299    0.0000 C   0  0
    0.9370   -5.6315    0.0000 C   0  0
    1.3514   -4.9171    0.0000 C   0  0
    0.9356   -4.1996    0.0000 C   0  0
    0.1127   -4.2015    0.0000 C   0  0
    2.1764   -4.9172    0.0000 Cl  0  0
    1.3466   -3.4843    0.0000 C   0  0
    2.1716   -3.4827    0.0000 F   0  0
    0.9327   -2.7707    0.0000 F   0  0
    1.7542   -2.7667    0.0000 F   0  0
  5  6  2  0
 18 20  2  0
  6  1  1  0
 20 21  1  0
  2  7  1  0
 21 22  2  0
  7  8  1  0
 22 23  1  0
  5  9  1  0
 23 24  2  0
 24 18  1  0
  9 10  1  0
 24 25  1  0
 13 14  2  0
 21 26  1  0
 11 12  2  0
 26 27  1  0
 10 11  1  0
 27 28  1  0
 12 13  1  0
 27 29  2  0
 14 10  1  0
 28 30  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 13 16  1  0
 33 34  1  0
  2  3  1  0
 34 35  2  0
 35 30  1  0
 16 17  1  0
 33 36  1  0
  3  4  2  0
 34 37  1  0
 17 18  1  0
 37 38  1  0
  4  5  1  0
 37 39  1  0
 17 19  2  0
 37 40  1  0
M  END

><pIC50 value against TTDS00247>
8.31966448658544

><pIC50 value against TTDS00269>
7.28718199979215

$$$$

  SciTegic11161111432D

 30 33  0  0  0  0            999 V2000
   12.3321  -16.7295    0.0000 N   0  0
   11.6176  -16.3171    0.0000 N   0  0
   10.9032  -16.7298    0.0000 C   0  0
   10.1886  -16.3175    0.0000 C   0  0
   10.9034  -17.5548    0.0000 O   0  0
   10.1884  -15.4925    0.0000 O   0  0
    9.4744  -16.7295    0.0000 C   0  0
    8.7934  -17.8740    0.0000 N   0  0
    9.5509  -17.5473    0.0000 C   0  0
    8.2486  -17.2545    0.0000 C   0  0
    8.6691  -16.5474    0.0000 C   0  0
    8.2670  -15.8318    0.0000 C   0  0
    7.4446  -15.8221    0.0000 C   0  0
    7.0260  -16.5339    0.0000 C   0  0
    7.4304  -17.2466    0.0000 C   0  0
   13.0465  -16.3168    0.0000 C   0  0
   13.7611  -16.7291    0.0000 C   0  0
   13.7558  -17.5511    0.0000 C   0  0
   14.4695  -17.9633    0.0000 C   0  0
   15.1848  -17.5506    0.0000 C   0  0
   15.1820  -16.7213    0.0000 C   0  0
   14.4677  -16.3128    0.0000 C   0  0
   13.0463  -15.4918    0.0000 O   0  0
   15.8996  -17.9624    0.0000 N   0  0
   15.9124  -18.7827    0.0000 C   0  0
   16.6997  -19.0292    0.0000 C   0  0
   17.1775  -18.3565    0.0000 C   0  0
   16.6853  -17.6944    0.0000 C   0  0
   16.9303  -16.9066    0.0000 C   0  0
   15.2514  -19.2764    0.0000 C   0  0
 14 15  2  0
 15 10  1  0
  3  4  1  0
  1 16  1  0
 16 17  1  0
 10  8  1  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  9  7  2  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
 24 25  1  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
  4  7  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 24  1  0
 13 14  1  0
 28 29  1  0
  7 11  1  0
 25 30  1  0
M  END

><pIC50 value against TTDS00247>
5.44369749923271

><pIC50 value against TTDS00269>
5.30980391997149

$$$$

  SciTegic01161211233D

 37 42  0  0  0  0            999 V2000
   17.9054  -20.1633    0.0000 C   0  0
   17.9042  -20.9916    0.0000 C   0  0
   18.6198  -21.4049    0.0000 C   0  0
   19.3370  -20.9911    0.0000 C   0  0
   19.3341  -20.1597    0.0000 C   0  0
   18.6179  -19.7502    0.0000 C   0  0
   20.0478  -19.7441    0.0000 C   0  0
   20.8073  -20.0764    0.0000 N   0  0
   20.1349  -18.9218    0.0000 S   0  0
   20.9421  -18.7469    0.0000 C   0  0
   21.3552  -19.4594    0.0000 C   0  0
   22.1743  -19.4577    0.0000 C   0  0
   22.5863  -18.7453    0.0000 C   0  0
   22.1731  -18.0328    0.0000 C   0  0
   21.3478  -18.0328    0.0000 C   0  0
   17.1886  -21.4039    0.0000 N   0  0
   16.4737  -20.9905    0.0000 C   0  0
   16.4747  -20.1647    0.0000 N   0  0
   15.7607  -19.7513    0.0000 C   0  0
   15.0442  -20.1637    0.0000 N   0  0
   15.7618  -21.4047    0.0000 C   0  0
   15.0467  -20.9947    0.0000 C   0  0
   14.3362  -21.4088    0.0000 C   0  0
   14.3395  -22.2328    0.0000 C   0  0
   15.0593  -22.6409    0.0000 C   0  0
   15.7668  -22.2244    0.0000 C   0  0
   13.6276  -22.6499    0.0000 O   0  0
   15.0659  -23.4668    0.0000 O   0  0
   12.9097  -22.2416    0.0000 C   0  0
   15.7845  -23.8739    0.0000 C   0  0
   15.7618  -18.9254    0.0000 N   0  0
   16.4775  -18.5133    0.0000 C   0  0
   17.2309  -18.8478    0.0000 C   0  0
   17.7843  -18.2347    0.0000 C   0  0
   17.3722  -17.5190    0.0000 N   0  0
   16.5642  -17.6897    0.0000 N   0  0
   18.6055  -18.3221    0.0000 C   0  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
  5  7  1  0
 25 28  1  0
 10 15  1  0
 27 29  1  0
 11 12  1  0
 28 30  1  0
 12 13  2  0
 19 31  1  0
 13 14  1  0
 31 32  1  0
 32 33  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 33 34  2  0
 34 35  1  0
 35 36  1  0
 36 32  2  0
 16 17  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDS00269>
5.78251605578609

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
    4.8770  -24.3214    0.0000 C   0  0
    4.8654  -25.1494    0.0000 C   0  0
    5.5757  -25.5718    0.0000 C   0  0
    6.2981  -25.1670    0.0000 C   0  0
    6.3056  -24.3357    0.0000 C   0  0
    5.5947  -23.9171    0.0000 C   0  0
    7.0245  -23.9289    0.0000 C   0  0
    7.7797  -24.2709    0.0000 N   0  0
    7.1219  -23.1078    0.0000 S   0  0
    7.9312  -22.9431    0.0000 C   0  0
    8.3354  -23.6607    0.0000 C   0  0
    9.1544  -23.6694    0.0000 C   0  0
    9.5754  -22.9621    0.0000 C   0  0
    9.1711  -22.2445    0.0000 C   0  0
    8.3459  -22.2341    0.0000 C   0  0
    4.1448  -25.5529    0.0000 N   0  0
    3.4351  -25.1305    0.0000 C   0  0
    3.4465  -24.3048    0.0000 N   0  0
    2.7376  -23.8823    0.0000 C   0  0
    2.0160  -24.2858    0.0000 N   0  0
    5.6027  -23.0912    0.0000 O   0  0
    6.3217  -22.6852    0.0000 C   0  0
    2.7170  -25.5345    0.0000 C   0  0
    2.0081  -25.1168    0.0000 C   0  0
    1.3917  -25.6618    0.0000 N   0  0
    1.7196  -26.4166    0.0000 C   0  0
    2.7492  -23.0566    0.0000 O   0  0
    3.4700  -22.6535    0.0000 C   0  0
    2.5388  -26.3377    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 24  1  0
 23 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
 21 22  1  0
 23 24  2  0
  4  5  1  0
  2  3  1  0
  5  6  2  0
  6  1  1  0
  1  2  2  0
 24 25  1  0
 25 26  1  0
 26 29  2  0
 29 23  1  0
  5  7  1  0
 19 27  1  0
 10 15  1  0
 27 28  1  0
M  END

><pIC50 value against TTDS00247>
5.67778070526608

><pIC50 value against TTDS00269>
5.53760200210104

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  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
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 13 12  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.52287874528034

><pIC50 value against TTDS00269>
6.60205999132796

$$$$

  SciTegic01161211243D

 28 32  0  0  0  0            999 V2000
   14.1308   -6.0495    0.0000 C   0  0
   14.1297   -6.8785    0.0000 C   0  0
   14.8459   -7.2922    0.0000 C   0  0
   15.5637   -6.8781    0.0000 C   0  0
   15.5609   -6.0458    0.0000 C   0  0
   14.8441   -5.6359    0.0000 C   0  0
   16.2753   -5.6298    0.0000 C   0  0
   17.0355   -5.9626    0.0000 N   0  0
   16.3624   -4.8068    0.0000 S   0  0
   17.1702   -4.6317    0.0000 C   0  0
   17.5839   -5.3448    0.0000 C   0  0
   18.4037   -5.3432    0.0000 C   0  0
   18.8161   -4.6301    0.0000 C   0  0
   18.4025   -3.9170    0.0000 C   0  0
   17.5764   -3.9170    0.0000 C   0  0
   13.4135   -7.2913    0.0000 N   0  0
   12.6978   -6.8774    0.0000 C   0  0
   12.6989   -6.0508    0.0000 N   0  0
   11.9842   -5.6370    0.0000 C   0  0
   11.2670   -6.0498    0.0000 N   0  0
   14.8416   -4.8093    0.0000 Cl  0  0
   11.9873   -7.2884    0.0000 C   0  0
   11.2696   -6.8816    0.0000 C   0  0
   10.5606   -7.2996    0.0000 C   0  0
   10.5680   -8.1244    0.0000 C   0  0
   11.2904   -8.5293    0.0000 C   0  0
   11.9965   -8.1088    0.0000 C   0  0
    9.8567   -8.5455    0.0000 Cl  0  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 23  1  0
 22 17  1  0
  9  7  1  0
  6 21  1  0
 10 11  2  0
  4  5  1  0
 22 23  1  0
  2  3  1  0
 23 24  2  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 25 26  2  0
  1  2  2  0
 26 27  1  0
 27 22  2  0
  5  7  1  0
 25 28  1  0
M  END

><pIC50 value against TTDS00247>
6.30102999566398

><pIC50 value against TTDS00269>
6.09691001300806

$$$$

  SciTegic11161111432D

 35 38  0  0  0  0            999 V2000
    7.6486  -25.9860    0.0000 O   0  0
    8.0656  -26.7034    0.0000 S   0  0
    8.4784  -25.9835    0.0000 O   0  0
    0.9288  -25.9030    0.0000 N   0  0
    0.2136  -25.4902    0.0000 N   0  0
   -0.5015  -25.9033    0.0000 C   0  0
   -1.2167  -25.4906    0.0000 C   0  0
   -0.5013  -26.7290    0.0000 O   0  0
   -1.2168  -24.6648    0.0000 O   0  0
   -1.9316  -25.9030    0.0000 C   0  0
   -2.6131  -27.0485    0.0000 N   0  0
   -1.8549  -26.7215    0.0000 C   0  0
   -3.1585  -26.4284    0.0000 C   0  0
   -2.7376  -25.7207    0.0000 C   0  0
   -3.1399  -25.0045    0.0000 C   0  0
   -3.9631  -24.9947    0.0000 C   0  0
   -4.3822  -25.7072    0.0000 C   0  0
   -3.9773  -26.4205    0.0000 C   0  0
    1.6438  -25.4899    0.0000 C   0  0
    2.3590  -25.9026    0.0000 C   0  0
    2.3537  -26.7253    0.0000 C   0  0
    3.0681  -27.1379    0.0000 C   0  0
    3.7841  -26.7248    0.0000 C   0  0
    3.7812  -25.8948    0.0000 C   0  0
    3.0663  -25.4859    0.0000 C   0  0
    1.6436  -24.6641    0.0000 O   0  0
    4.4999  -27.1366    0.0000 C   0  0
    4.4984  -27.9597    0.0000 C   0  0
    5.2133  -28.3714    0.0000 C   0  0
    5.9288  -27.9573    0.0000 C   0  0
    5.9249  -27.1274    0.0000 C   0  0
    5.2093  -26.7194    0.0000 C   0  0
    6.6378  -26.7108    0.0000 C   0  0
    7.3551  -27.1201    0.0000 N   0  0
    8.7853  -27.1128    0.0000 C   0  0
 17 18  2  0
 18 13  1  0
  7 10  1  0
  4 19  1  0
 10 14  1  0
 19 20  1  0
  5  6  1  0
 20 21  2  0
 21 22  1  0
 13 11  1  0
 22 23  2  0
 11 12  1  0
 23 24  1  0
 12 10  2  0
 24 25  2  0
 25 20  1  0
  6  7  1  0
 19 26  2  0
  2  1  2  0
 23 27  1  0
 13 14  2  0
 27 28  2  0
  6  8  2  0
 28 29  1  0
 14 15  1  0
 29 30  2  0
  4  5  1  0
 30 31  1  0
 15 16  2  0
 31 32  2  0
 32 27  1  0
  7  9  2  0
 31 33  1  0
 16 17  1  0
 33 34  1  0
 34  2  1  0
  3  2  2  0
  2 35  1  0
M  END

><pIC50 value against TTDS00247>
5.55284196865778

><pIC50 value against TTDS00269>
5.48148606012211

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -1.7827   -5.7609    0.0000 C   0  0
   -1.7839   -6.5893    0.0000 C   0  0
   -1.0682   -7.0027    0.0000 C   0  0
   -0.3509   -6.5888    0.0000 C   0  0
   -0.3538   -5.7573    0.0000 C   0  0
   -1.0700   -5.3477    0.0000 C   0  0
    0.3600   -5.3416    0.0000 C   0  0
    1.1196   -5.6740    0.0000 N   0  0
    0.4470   -4.5192    0.0000 S   0  0
    1.2543   -4.3443    0.0000 C   0  0
    1.6676   -5.0569    0.0000 C   0  0
    2.4866   -5.0552    0.0000 C   0  0
    2.8987   -4.3427    0.0000 C   0  0
    2.4854   -3.6302    0.0000 C   0  0
    1.6602   -3.6302    0.0000 C   0  0
   -2.4995   -7.0017    0.0000 N   0  0
   -3.2145   -6.5882    0.0000 C   0  0
   -3.2134   -5.7623    0.0000 C   0  0
   -3.9275   -5.3488    0.0000 C   0  0
   -4.6442   -5.7613    0.0000 N   0  0
   -3.9265   -7.0025    0.0000 C   0  0
   -4.6416   -6.5924    0.0000 C   0  0
   -5.3522   -7.0065    0.0000 C   0  0
   -5.3489   -7.8307    0.0000 C   0  0
   -4.6291   -8.2387    0.0000 C   0  0
   -3.9214   -7.8222    0.0000 C   0  0
   -6.0618   -8.2477    0.0000 Cl  0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
  8 11  1  0
 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
  4  5  1  0
 22 23  2  0
  2  3  1  0
 23 24  1  0
  5  6  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
M  END

><pIC50 value against TTDS00247>
6.20065945054642

><pIC50 value against TTDS00269>
6.06550154875643

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   -2.7764    1.9292    0.0000 C   0  0
   -2.7776    1.1018    0.0000 C   0  0
   -2.0628    0.6890    0.0000 C   0  0
   -1.3463    1.1023    0.0000 C   0  0
   -1.3492    1.9328    0.0000 C   0  0
   -2.0646    2.3420    0.0000 C   0  0
   -3.4924    0.6899    0.0000 N   0  3
   -4.2063    1.0987    0.0000 O   0  5
   -3.4928   -0.1394    0.0000 O   0  0
   -0.6363    2.3480    0.0000 C   0  0
   -0.6394    3.1730    0.0000 O   0  0
    0.7927    2.3534    0.0000 C   0  0
    0.7895    3.1784    0.0000 S   0  0
    2.2216    2.3588    0.0000 C   0  0
    2.9336    1.9472    0.0000 C   0  0
    3.6460    2.3617    0.0000 C   0  0
    3.6433    3.1876    0.0000 C   0  0
    2.9223    3.5972    0.0000 C   0  0
    2.2128    3.1804    0.0000 C   0  0
    4.3557    3.6037    0.0000 O   0  0
    4.3618    1.9516    0.0000 C   0  0
    4.4486    1.1351    0.0000 N   0  0
    5.1122    2.2932    0.0000 S   0  0
    5.6663    1.6821    0.0000 C   0  0
    5.2522    0.9638    0.0000 C   0  0
    5.6650    0.2500    0.0000 C   0  0
    6.4935    0.2482    0.0000 C   0  0
    6.9075    0.9665    0.0000 C   0  0
    6.4931    1.6866    0.0000 C   0  0
    1.5087    1.9436    0.0000 N   0  0
    0.0797    1.9382    0.0000 N   0  0
  3  4  2  0
 30 14  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  7  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  5 10  1  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
 17 20  1  0
 10 31  1  0
 16 21  1  0
 21 22  2  0
  5  6  2  0
 10 11  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 24 25  2  0
  6  1  1  0
 31 12  1  0
  1  2  2  0
 12 30  1  0
  2  7  1  0
 12 13  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
M  CHG  2   7   1   8  -1
M  END

><pIC50 value against TTDS00247>
6.72124639904717

><pIC50 value against TTDS00269>
6.50863830616573

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606  -17.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5440  -18.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812  -19.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141  -19.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007  -19.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0287  -16.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322  -16.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0689  -16.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4118  -15.6736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7690  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767  -15.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534  -15.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2014  -11.9758    0.0000 N   0  0  0  0  0  0  0  0  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 
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 15 16  2  0  0  0  0 
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 16 17  1  0  0  0  0 
  1  2  2  0  0  0  0 
 17 18  2  0  0  0  0 
 18 13  1  0  0  0  0 
 19 20  2  0  0  0  0 
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 15  8  1  0  0  0  0 
  9 19  1  0  0  0  0 
 20 10  1  0  0  0  0 
  8  9  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  1  0  0  0  0 
 22 23  1  0  0  0  0 
 23 19  1  0  0  0  0 
 10 14  1  0  0  0  0 
 23 24  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 25  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 13 11  1  0  0  0  0 
 27 28  1  0  0  0  0 
 11 12  2  0  0  0  0 
 28 29  1  0  0  0  0 
 12 10  1  0  0  0  0 
 29 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
 30 31  1  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  2  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.42021640338319

><pIC50 value against TTDS00269>
5.39794000867204

$$$$

  SciTegic11161111432D

 38 42  0  0  0  0            999 V2000
    1.6837    1.2384    0.0000 N   0  0
    0.9685    1.6510    0.0000 N   0  0
    0.2534    1.2381    0.0000 C   0  0
   -0.4618    1.6507    0.0000 C   0  0
    0.2536    0.4123    0.0000 O   0  0
   -0.4620    2.4765    0.0000 O   0  0
   -1.1767    1.2384    0.0000 C   0  0
   -1.8583    0.0927    0.0000 N   0  0
   -1.1001    0.4198    0.0000 C   0  0
   -2.4036    0.7129    0.0000 C   0  0
   -1.9827    1.4206    0.0000 C   0  0
   -2.3852    2.1369    0.0000 C   0  0
   -3.2084    2.1466    0.0000 C   0  0
   -3.6274    1.4341    0.0000 C   0  0
   -3.2226    0.7208    0.0000 C   0  0
    2.3987    1.6514    0.0000 C   0  0
    3.1140    1.2387    0.0000 C   0  0
    3.1087    0.4160    0.0000 C   0  0
    3.8231    0.0033    0.0000 C   0  0
    4.5390    0.4165    0.0000 C   0  0
    4.5362    1.2465    0.0000 C   0  0
    3.8213    1.6553    0.0000 C   0  0
    2.3985    2.4772    0.0000 O   0  0
    5.2549    0.0047    0.0000 C   0  0
    5.2534   -0.8186    0.0000 C   0  0
    5.9684   -1.2302    0.0000 C   0  0
    6.6838   -0.8162    0.0000 C   0  0
    6.6798    0.0139    0.0000 C   0  0
    5.9643    0.4219    0.0000 C   0  0
    5.9588    1.2476    0.0000 O   0  0
    6.6712    1.6652    0.0000 C   0  0
    7.3891    1.2572    0.0000 C   0  0
    7.3930    0.4327    0.0000 C   0  0
    8.1099    0.0246    0.0000 C   0  0
    8.8233    0.4423    0.0000 C   0  0
    8.8151    1.2724    0.0000 C   0  0
    8.0975    1.6767    0.0000 C   0  0
    9.5418    0.0352    0.0000 F   0  0
  8  9  1  0
 18 19  1  0
  9  7  2  0
 19 20  2  0
  3  5  2  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 17  1  0
 10 11  2  0
 16 23  2  0
  4  6  2  0
 20 24  1  0
 11 12  1  0
 24 25  2  0
  1  2  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  4  7  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
 29 24  1  0
  7 11  1  0
 29 30  1  0
 14 15  2  0
 30 31  1  0
 15 10  1  0
 31 32  1  0
  3  4  1  0
 32 33  2  0
  1 16  1  0
 33 34  1  0
 34 35  2  0
 16 17  1  0
 35 36  1  0
 10  8  1  0
 36 37  2  0
 37 32  1  0
 17 18  2  0
 35 38  1  0
M  END

><pIC50 value against TTDS00247>
5.72124639904717

><pIC50 value against TTDS00269>
5.30980391997149

$$$$

  CDK    9/16/09,9:20

 31 33  0  0  0  0  0  0  0  0999 V2000
    6.6917  -14.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917  -15.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037  -15.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4037  -14.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1157  -14.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1202  -15.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9028  -15.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3821  -15.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8955  -14.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1083  -13.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778  -15.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4054  -16.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917  -17.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6934  -17.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778  -18.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792  -19.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950  -19.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110  -19.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062  -18.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2653  -19.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1179  -17.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125  -16.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462  -13.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522  -13.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5908  -12.9542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076  -13.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3136  -13.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8690  -14.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6750  -14.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6184  -15.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6875  -14.1333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
  3  6  1  0  0  0  0 
 15 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  2  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  2  0  0  0  0 
 19 14  1  0  0  0  0 
  9  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  5  4  1  0  0  0  0 
 19 21  1  0  0  0  0 
  5 10  1  1  0  0  0 
  6 22  1  6  0  0  0 
  5  6  1  0  0  0  0 
  9 23  1  0  0  0  0 
  2 11  2  0  0  0  0 
 23 24  1  0  0  0  0 
 23 25  1  6  0  0  0 
  3 12  1  6  0  0  0 
 24 26  2  0  0  0  0 
  1  2  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1  4  1  0  0  0  0 
 28 29  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 30  1  0  0  0  0 
  2  3  1  0  0  0  0 
  9 31  1  6  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.64975198166584

><pIC50 value against TTDS00269>
5.61618463401957

$$$$
