
  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   17.1296   -5.5167    0.0000 C   0  0
   16.3046   -5.5199    0.0000 C   0  0
   15.8926   -6.2329    0.0000 C   0  0
   16.3074   -6.9437    0.0000 C   0  0
   17.1323   -6.9443    0.0000 C   0  0
   17.5402   -6.2291    0.0000 C   0  0
   10.8508   -6.6089    0.0000 C   0  0
   10.8517   -7.4380    0.0000 N   0  0
   11.5690   -7.8522    0.0000 C   0  0
   12.2859   -7.4386    0.0000 C   0  0
   11.5716   -6.1959    0.0000 C   0  0
   12.2856   -6.6083    0.0000 C   0  0
   13.0041   -6.1972    0.0000 C   0  0
   13.0013   -5.3656    0.0000 C   0  0
   12.2825   -4.9512    0.0000 C   0  0
   11.5713   -5.3644    0.0000 C   0  0
   13.7202   -4.9524    0.0000 C   0  0
   14.4406   -5.3631    0.0000 N   0  0
   15.0577   -4.8058    0.0000 C   0  0
   14.7144   -4.0585    0.0000 O   0  0
   13.8948   -4.1399    0.0000 N   0  0
   15.8917   -4.8065    0.0000 C   0  0
   16.3012   -4.0939    0.0000 C   0  0
   17.1260   -4.0915    0.0000 C   0  0  2  0  0  0
   17.5396   -4.8029    0.0000 C   0  0
   17.5362   -3.3753    0.0000 N   0  0
   15.8954   -7.6607    0.0000 C   0  0
   15.0685   -7.6623    0.0000 F   0  0
   16.3103   -8.3760    0.0000 F   0  0
   15.4772   -8.3734    0.0000 F   0  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 18 19  2  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
 10 12  1  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 11  7  1  0
 19 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 25  1  1  0
  6  1  1  0
 24 26  1  1
 12 13  2  0
  4 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 27 29  1  0
  3  4  2  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
5.33441900898205

><pIC50 value against TTDC00132>
5.79588001734407

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    0.3747   -5.3521    0.0000 C   0  0
   -0.4487   -5.3290    0.0000 C   0  0
   -0.8774   -6.0272    0.0000 C   0  0
   -0.4891   -6.7508    0.0000 C   0  0
    0.3332   -6.7735    0.0000 C   0  0
    0.7668   -6.0759    0.0000 C   0  0
   -5.8657   -6.3770    0.0000 C   0  0
   -5.8649   -7.2042    0.0000 N   0  0
   -5.1493   -7.6175    0.0000 C   0  0
   -4.4340   -7.2048    0.0000 C   0  0
   -5.1467   -5.9650    0.0000 C   0  0
   -4.4342   -6.3764    0.0000 C   0  0
   -3.7174   -5.9663    0.0000 C   0  0
   -3.7202   -5.1367    0.0000 C   0  0
   -4.4373   -4.7231    0.0000 C   0  0
   -5.1470   -5.1354    0.0000 C   0  0
   -3.0030   -4.7243    0.0000 C   0  0
   -2.2842   -5.1341    0.0000 C   0  0
   -1.6681   -4.5777    0.0000 C   0  0
   -2.0111   -3.8326    0.0000 O   0  0
   -2.8287   -3.9137    0.0000 N   0  0
   -0.8369   -4.6043    0.0000 N   0  0
   -0.4069   -3.9061    0.0000 C   0  0
    0.4160   -3.9281    0.0000 C   0  0  2  0  0  0
    0.8056   -4.6529    0.0000 C   0  0
    0.8465   -3.2304    0.0000 N   0  0
   -0.9224   -7.4528    0.0000 C   0  0
   -1.7471   -7.4286    0.0000 F   0  0
   -0.5311   -8.1791    0.0000 F   0  0
   -1.3417   -8.1625    0.0000 F   0  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 18 19  2  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
 10 12  1  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 11  7  1  0
 19 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 25  1  1  0
  6  1  1  0
 24 26  1  1
 12 13  2  0
  4 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 27 29  1  0
  3  4  2  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
7.03151705144607

><pIC50 value against TTDC00132>
7.76955107862173

$$$$

  SciTegic01161211262D

 31 34  0  0  0  0            999 V2000
    8.6929  -11.1760    0.0000 C   0  0
    7.8687  -11.1968    0.0000 C   0  0
    7.4725  -11.9179    0.0000 C   0  0
    7.9021  -12.6191    0.0000 C   0  0
    8.7260  -12.6021    0.0000 C   0  0
    9.1182  -11.8788    0.0000 C   0  0
    2.4044  -12.3118    0.0000 C   0  0
    2.4053  -13.1402    0.0000 N   0  0
    3.1220  -13.5541    0.0000 C   0  0
    3.8383  -13.1408    0.0000 C   0  0
    3.1246  -11.8992    0.0000 C   0  0
    3.8380  -12.3112    0.0000 C   0  0
    4.5559  -11.9005    0.0000 C   0  0
    4.5532  -11.0695    0.0000 C   0  0
    3.8349  -10.6554    0.0000 C   0  0
    3.1243  -11.0683    0.0000 C   0  0
    5.2714  -10.6566    0.0000 C   0  0
    5.9913  -11.0670    0.0000 S   0  0
    6.6084  -10.5096    0.0000 C   0  0
    6.2648   -9.7635    0.0000 N   0  0
    5.4459   -9.8448    0.0000 C   0  0
    7.4410  -10.4931    0.0000 N   0  0
    7.8349   -9.7724    0.0000 C   0  0
    8.6588   -9.7524    0.0000 C   0  0  2  0  0  0
    9.0870  -10.4541    0.0000 C   0  0
    9.0531   -9.0281    0.0000 N   0  0
    3.1238  -14.3801    0.0000 N   0  0
    7.5058  -13.3441    0.0000 C   0  0
    6.6798  -13.3634    0.0000 F   0  0
    7.9355  -14.0497    0.0000 F   0  0
    7.0854  -14.0539    0.0000 F   0  0
  7  8  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 18 19  1  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
 10 12  1  0
 17 18  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 11  7  1  0
 19 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 25  1  1  0
  6  1  1  0
 24 26  1  1
 12 13  2  0
  9 27  1  0
  1  2  2  0
  4 28  1  0
 13 14  1  0
 28 29  1  0
  3  4  2  0
 28 30  1  0
 14 15  2  0
 28 31  1  0
M  END

><pIC50 value against TTDC00088>
7.81247927916354

><pIC50 value against TTDC00132>
7.93554201077308

$$$$

  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 TTDC00088>
6.73282827159699

><pIC50 value against TTDC00132>
7.73754891026957

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
   -3.1003  -19.5777    0.0000 C   0  0
   -2.3838  -19.1644    0.0000 C   0  0
   -2.3867  -18.3338    0.0000 C   0  0
   -3.1021  -17.9247    0.0000 C   0  0
   -4.6021  -19.4197    0.0000 N   0  0
   -3.8151  -19.1648    0.0000 C   0  0
   -3.8154  -18.3369    0.0000 C   0  0
   -4.6035  -18.0827    0.0000 C   0  0
   -5.0876  -18.7543    0.0000 N   0  0
   -4.8608  -17.2988    0.0000 C   0  0
   -1.6742  -17.9188    0.0000 C   0  0
   -1.0034  -18.3976    0.0000 S   0  0
   -0.3378  -17.9087    0.0000 C   0  0
   -0.5985  -17.1248    0.0000 N   0  0
   -1.4244  -17.1319    0.0000 N   0  0
    0.4484  -18.1589    0.0000 N   0  0
    1.1569  -17.7370    0.0000 C   0  0
    1.8770  -18.1395    0.0000 C   0  0  2  0  0  0
    2.5857  -17.7171    0.0000 C   0  0
    3.3058  -18.1196    0.0000 C   0  0
    3.3119  -18.9437    0.0000 C   0  0
    4.0312  -19.3461    0.0000 C   0  0
    4.7408  -18.9236    0.0000 C   0  0
    4.7266  -18.0945    0.0000 C   0  0
    4.0068  -17.6958    0.0000 C   0  0
    1.8885  -18.9644    0.0000 N   0  0
    5.4615  -19.3252    0.0000 Cl  0  0
  2  3  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  6  7  2  0
 22 23  2  0
  3 11  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
  6  1  1  0
 23 27  1  0
M  END

><pIC50 value against TTDC00088>
7.14266750356873

><pIC50 value against TTDC00132>
8.05060999335509

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    0.5955  -11.3749    0.0000 C   0  0
   -0.2292  -11.3977    0.0000 C   0  0
   -0.6239  -12.1203    0.0000 C   0  0
   -0.1923  -12.8210    0.0000 C   0  0
    0.6322  -12.8020    0.0000 C   0  0
    1.0228  -12.0773    0.0000 C   0  0
   -5.6989  -12.5166    0.0000 C   0  0
   -5.6980  -13.3456    0.0000 N   0  0
   -4.9809  -13.7598    0.0000 C   0  0
   -4.2640  -13.3462    0.0000 C   0  0
   -4.9783  -12.1037    0.0000 C   0  0
   -4.2643  -12.5160    0.0000 C   0  0
   -3.5460  -12.1050    0.0000 C   0  0
   -3.5487  -11.2736    0.0000 C   0  0
   -4.2674  -10.8591    0.0000 C   0  0
   -4.9786  -11.2723    0.0000 C   0  0
   -2.8299  -10.8603    0.0000 C   0  0
   -2.1096  -11.2710    0.0000 O   0  0
   -1.4920  -10.7133    0.0000 C   0  0
   -1.8359   -9.9667    0.0000 N   0  0
   -2.6553  -10.0479    0.0000 N   0  0
   -0.6588  -10.6946    0.0000 N   0  0
   -0.2665   -9.9726    0.0000 C   0  0
    0.5579   -9.9504    0.0000 C   0  0  2  0  0  0
    0.9882  -10.6517    0.0000 C   0  0
    0.9509   -9.2249    0.0000 N   0  0
   -0.5872  -13.5475    0.0000 C   0  0
   -1.4137  -13.5687    0.0000 F   0  0
   -0.1554  -14.2526    0.0000 F   0  0
   -1.0064  -14.2600    0.0000 F   0  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 18 19  1  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
 10 12  1  0
 17 18  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 11  7  1  0
 19 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 25  1  1  0
  6  1  1  0
 24 26  1  1
 12 13  2  0
  4 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 27 29  1  0
  3  4  2  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
6.45842075605342

><pIC50 value against TTDC00132>
7.07058107428571

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    8.2225   -5.4829    0.0000 C   0  0
    7.3988   -5.4708    0.0000 C   0  0
    6.9796   -6.1747    0.0000 C   0  0
    7.3776   -6.8930    0.0000 C   0  0
    8.2001   -6.9046    0.0000 C   0  0
    8.6243   -6.2013    0.0000 C   0  0
    1.9718   -6.5354    0.0000 C   0  0
    1.9726   -7.3626    0.0000 N   0  0
    2.6882   -7.7759    0.0000 C   0  0
    3.4035   -7.3631    0.0000 C   0  0
    2.6908   -6.1233    0.0000 C   0  0
    3.4033   -6.5347    0.0000 C   0  0
    4.1201   -6.1247    0.0000 C   0  0
    4.1173   -5.2950    0.0000 C   0  0
    3.4002   -4.8814    0.0000 C   0  0
    2.6905   -5.2938    0.0000 C   0  0
    4.8345   -4.8827    0.0000 C   0  0
    5.5533   -5.2924    0.0000 C   0  0
    6.1689   -4.7364    0.0000 C   0  0
    5.8264   -3.9909    0.0000 O   0  0
    5.0088   -4.0721    0.0000 N   0  0
    7.0009   -4.7514    0.0000 C   0  0
    7.4215   -4.0475    0.0000 C   0  0
    8.2446   -4.0584    0.0000 C   0  0  2  0  0  0
    8.6439   -4.7778    0.0000 C   0  0
    8.6656   -3.3550    0.0000 N   0  0
    6.9538   -7.6008    0.0000 C   0  0
    6.1289   -7.5877    0.0000 F   0  0
    7.3548   -8.3217    0.0000 F   0  0
    6.5333   -8.3125    0.0000 F   0  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 18 19  2  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
 10 12  1  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 21 17  2  0
 11  7  1  0
 19 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 25  1  1  0
  6  1  1  0
 24 26  1  1
 12 13  2  0
  4 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 27 29  1  0
  3  4  2  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
6.93181413825384

><pIC50 value against TTDC00132>
7.39794000867204

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   -2.6794  -10.7485    0.0000 C   0  0
   -1.9630  -10.3352    0.0000 C   0  0
   -1.9659   -9.5047    0.0000 C   0  0
   -2.6812   -9.0955    0.0000 C   0  0
   -4.1813  -10.5905    0.0000 N   0  0
   -3.3943  -10.3357    0.0000 C   0  0
   -3.3945   -9.5077    0.0000 C   0  0
   -4.1836   -9.2537    0.0000 C   0  0
   -4.6668   -9.9252    0.0000 N   0  0
   -1.2534   -9.0897    0.0000 C   0  0
   -0.5826   -9.5684    0.0000 S   0  0
    0.0831   -9.0795    0.0000 C   0  0
   -0.1777   -8.2956    0.0000 N   0  0
   -1.0036   -8.3027    0.0000 N   0  0
    0.8692   -9.3297    0.0000 N   0  0
    1.5777   -8.9078    0.0000 C   0  0
    2.2979   -9.3103    0.0000 C   0  0  2  0  0  0
    3.0065   -8.8879    0.0000 C   0  0
    3.7267   -9.2904    0.0000 C   0  0
    3.7327  -10.1145    0.0000 C   0  0
    4.4520  -10.5169    0.0000 C   0  0
    5.1616  -10.0945    0.0000 C   0  0
    5.1474   -9.2653    0.0000 C   0  0
    4.4276   -8.8666    0.0000 C   0  0
    2.3094  -10.1352    0.0000 N   0  0
    5.8823  -10.4960    0.0000 F   0  0
  2  3  1  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 12 15  1  0
  3  4  2  0
 15 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  7  1  0
 20 21  1  0
  3 10  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  6  7  2  0
 23 24  2  0
 24 19  1  0
  1  2  2  0
 17 25  1  6
  6  1  1  0
 22 26  1  0
M  END

><pIC50 value against TTDC00088>
7.13076828026902

><pIC50 value against TTDC00132>
6.43415218132648

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   17.2923  -11.4767    0.0000 C   0  0
   16.4673  -11.4823    0.0000 C   0  0
   16.0577  -12.1965    0.0000 C   0  0
   16.4747  -12.9061    0.0000 C   0  0
   17.2993  -12.9042    0.0000 C   0  0
   17.7050  -12.1877    0.0000 C   0  0
   11.0122  -12.5750    0.0000 C   0  0
   11.0131  -13.4040    0.0000 N   0  0
   11.7302  -13.8182    0.0000 C   0  0
   12.4471  -13.4045    0.0000 N   0  0
   11.7328  -12.1621    0.0000 C   0  0
   12.4468  -12.5743    0.0000 C   0  0
   13.1651  -12.1635    0.0000 C   0  0
   13.1624  -11.3320    0.0000 C   0  0
   12.4437  -10.9175    0.0000 C   0  0
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   13.8812  -10.9188    0.0000 C   0  0
   14.6015  -11.3294    0.0000 S   0  0
   15.2190  -10.7717    0.0000 C   0  0
   14.8752  -10.0250    0.0000 N   0  0
   14.0557  -10.1064    0.0000 C   0  0
   16.0524  -10.7704    0.0000 N   0  0
   16.4596  -10.0566    0.0000 C   0  0
   17.2843  -10.0517    0.0000 C   0  0  2  0  0  0
   17.7000  -10.7617    0.0000 C   0  0
   17.6922   -9.3344    0.0000 N   0  0
   16.0649  -13.6241    0.0000 C   0  0
   15.2381  -13.6282    0.0000 F   0  0
   16.4818  -14.3381    0.0000 F   0  0
   15.6463  -14.3351    0.0000 F   0  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 18 19  1  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
 10 12  1  0
 17 18  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 11  7  1  0
 19 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 25  1  1  0
  6  1  1  0
 24 26  1  1
 12 13  2  0
  4 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 27 29  1  0
  3  4  2  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
6.86646109162978

><pIC50 value against TTDC00132>
7.45593195564972

$$$$

  SciTegic12011114592D

 27 30  0  0  0  0            999 V2000
   -2.4169   -2.2485    0.0000 C   0  0
   -1.7005   -1.8352    0.0000 C   0  0
   -1.7034   -1.0047    0.0000 C   0  0
   -2.4187   -0.5955    0.0000 C   0  0
   -3.1318   -1.8357    0.0000 C   0  0
   -3.1294   -1.0101    0.0000 C   0  0
   -3.8421   -0.5971    0.0000 C   0  0
   -4.5576   -1.0086    0.0000 C   0  0
   -4.5559   -1.8373    0.0000 N   0  0
   -3.8426   -2.2465    0.0000 C   0  0
   -0.9904   -0.5895    0.0000 C   0  0
   -0.2744   -0.9993    0.0000 N   0  0
   -0.9936    0.2355    0.0000 O   0  0
    0.4385   -0.5841    0.0000 C   0  0  1  0  0  0
    0.4354    0.2409    0.0000 C   0  0
    1.1510    0.6521    0.0000 C   0  0
    1.1482    1.4763    0.0000 C   0  0
    0.4317    1.8869    0.0000 C   0  0
   -0.2836    1.4673    0.0000 C   0  0
   -0.2773    0.6445    0.0000 C   0  0
    1.8613    1.8912    0.0000 Cl  0  0
    0.4275    2.7119    0.0000 Cl  0  0
    1.1545   -0.9939    0.0000 C   0  0
    1.3712   -1.7921    0.0000 C   0  0
    2.1673   -1.5756    0.0000 N   0  0
    1.9507   -0.7795    0.0000 C   0  0
    2.8833   -1.9854    0.0000 C   0  0
 11 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 17 21  1  0
 10  5  2  0
 18 22  1  0
  1  2  2  0
 14 23  1  1
 23 24  1  0
  3 11  1  0
  5  1  1  0
 11 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
  5  6  1  0
 25 27  1  0
M  END

><pIC50 value against TTDC00088>
6.44369749923271

><pIC50 value against TTDC00132>
8.15490195998574

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
   -3.7253  -13.9527    0.0000 C   0  0
   -3.0088  -13.5394    0.0000 C   0  0
   -3.0117  -12.7088    0.0000 C   0  0
   -3.7271  -12.2997    0.0000 C   0  0
   -5.2271  -13.7947    0.0000 N   0  0
   -4.4401  -13.5398    0.0000 C   0  0
   -4.4404  -12.7119    0.0000 C   0  0
   -5.2285  -12.4577    0.0000 C   0  0
   -5.7126  -13.1293    0.0000 N   0  0
   -5.4858  -11.6738    0.0000 C   0  0
   -2.2992  -12.2938    0.0000 C   0  0
   -1.6284  -12.7726    0.0000 S   0  0
   -0.9628  -12.2837    0.0000 C   0  0
   -1.2235  -11.4998    0.0000 N   0  0
   -2.0494  -11.5069    0.0000 N   0  0
   -0.1766  -12.5339    0.0000 N   0  0
    0.5319  -12.1120    0.0000 C   0  0
    1.2520  -12.5145    0.0000 C   0  0  2  0  0  0
    1.9607  -12.0921    0.0000 C   0  0
    2.6808  -12.4946    0.0000 C   0  0
    2.6869  -13.3187    0.0000 C   0  0
    3.4062  -13.7211    0.0000 C   0  0
    4.1158  -13.2986    0.0000 C   0  0
    4.1016  -12.4695    0.0000 C   0  0
    3.3818  -12.0708    0.0000 C   0  0
    1.2635  -13.3394    0.0000 N   0  0
    4.8088  -12.0446    0.0000 Cl  0  0
  2  3  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  6  7  2  0
 22 23  2  0
  3 11  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
  6  1  1  0
 24 27  1  0
M  END

><pIC50 value against TTDC00088>
7.76955107862173

><pIC50 value against TTDC00132>
7.72124639904717

$$$$

  SciTegic05231210502D

 42 47  0  0  0  0            999 V2000
    4.8801   -0.8963    0.0000 C   0  0
    4.3281   -0.2832    0.0000 C   0  0
    4.5830    0.5014    0.0000 N   0  0
    4.0981    1.1688    0.0000 C   0  0
    4.5830    1.8363    0.0000 N   0  0
    5.3677    1.5813    0.0000 C   0  0
    6.0821    1.9938    0.0000 C   0  0
    6.7966    1.5813    0.0000 N   0  0
    6.7966    0.7563    0.0000 C   0  0
    7.5111    0.3438    0.0000 O   0  0
    8.2255    0.7563    0.0000 C   0  0
    8.2255    1.5813    0.0000 C   0  0
    8.9400    1.9938    0.0000 C   0  0
    9.6545    1.5813    0.0000 C   0  0
    9.6545    0.7563    0.0000 C   0  0
   10.3690    0.3438    0.0000 N   0  0
   11.0834    0.7563    0.0000 C   0  0
   11.0834    1.5813    0.0000 O   0  0
   11.7979    0.3438    0.0000 C   0  0
   12.5124    0.7563    0.0000 C   0  0
   13.2268    0.3438    0.0000 C   0  0
   13.2268   -0.4812    0.0000 C   0  0
   13.9413   -0.8937    0.0000 O   0  0
   13.9413   -1.7187    0.0000 C   0  0
   14.6558   -2.1312    0.0000 C   0  0
   14.6558   -2.9562    0.0000 N   0  0
   15.3703   -3.3687    0.0000 C   0  0
   15.3703   -4.1937    0.0000 C   0  0
   14.6558   -4.6062    0.0000 O   0  0
   13.9413   -4.1937    0.0000 C   0  0
   13.9413   -3.3687    0.0000 C   0  0
   12.5124   -0.8937    0.0000 C   0  0
   11.7979   -0.4812    0.0000 C   0  0
    8.9400    0.3438    0.0000 C   0  0
    6.0821    0.3438    0.0000 C   0  0
    5.3677    0.7563    0.0000 C   0  0
    3.2731    1.1688    0.0000 C   0  0
    2.7882    0.5014    0.0000 N   0  0
    2.0036    0.7563    0.0000 O   0  0
    2.0036    1.5813    0.0000 N   0  0
    2.7882    1.8363    0.0000 C   0  0
    3.0431    2.6209    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 26 31  1  0
 22 32  1  0
 32 33  2  0
 19 33  1  0
 15 34  2  0
 11 34  1  0
  9 35  1  0
 35 36  2  0
  3 36  1  0
  6 36  1  0
  4 37  1  0
 37 38  2  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 37 41  1  0
 41 42  1  0
M  END

><pIC50 value against TTDC00088>
5.45593195564972

><pIC50 value against TTDC00132>
6.01999662841625

$$$$

  SciTegic01161211262D

 27 30  0  0  0  0            999 V2000
    9.5789  -15.7402    0.0000 C   0  0
   10.2953  -15.3269    0.0000 C   0  0
   10.2925  -14.4963    0.0000 C   0  0
    9.5771  -14.0872    0.0000 C   0  0
    8.0770  -15.5822    0.0000 N   0  0
    8.8641  -15.3273    0.0000 C   0  0
    8.8638  -14.4994    0.0000 C   0  0
    8.0747  -14.2453    0.0000 C   0  0
    7.5915  -14.9168    0.0000 N   0  0
   11.0050  -14.0813    0.0000 C   0  0
   11.6757  -14.5601    0.0000 S   0  0
   12.3414  -14.0712    0.0000 C   0  0
   12.0807  -13.2873    0.0000 N   0  0
   11.2547  -13.2944    0.0000 N   0  0
   13.1276  -14.3214    0.0000 N   0  0
   13.8361  -13.8995    0.0000 C   0  0
   14.5562  -14.3020    0.0000 C   0  0  2  0  0  0
   15.2649  -13.8796    0.0000 C   0  0
   15.9850  -14.2821    0.0000 C   0  0
   15.9910  -15.1062    0.0000 C   0  0
   16.7103  -15.5086    0.0000 C   0  0
   17.4200  -15.0861    0.0000 C   0  0
   17.4058  -14.2570    0.0000 C   0  0
   16.6859  -13.8583    0.0000 C   0  0
   14.5677  -15.1269    0.0000 N   0  0
   16.6703  -13.0334    0.0000 Cl  0  0
   18.1407  -15.4877    0.0000 Cl  0  0
 10 11  1  0
 12 13  2  0
 13 14  1  0
 14 10  2  0
 12 15  1  0
  3  4  2  0
 15 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  7  1  0
 20 21  1  0
  3 10  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  6  7  2  0
 23 24  2  0
 24 19  1  0
  1  2  2  0
 17 25  1  6
  6  1  1  0
 24 26  1  0
  2  3  1  0
 22 27  1  0
M  END

><pIC50 value against TTDC00088>
6.4907974776689

><pIC50 value against TTDC00132>
7.39794000867204

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4028   -3.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1666   -3.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685   -1.0475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3643   -4.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1570   -4.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3546   -5.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -5.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -6.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2890   -5.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630   -4.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172   -4.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -4.9566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -4.4683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -3.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2971   -3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6551   -2.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3975   -1.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0382   -2.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832   -1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1626   -0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3575   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2808   -1.9014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
  3 10  1  0  0  0  0 
  5  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  9 11  1  0  0  0  0 
  3  4  2  0  0  0  0 
 11 12  1  0  0  0  0 
  4  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
 18 17  2  0  0  0  0 
 19 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 18  1  0  0  0  0 
 17 14  1  0  0  0  0 
 21 23  1  0  0  0  0 
 24 25  2  0  0  0  0 
 18 19  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 28  2  0  0  0  0 
 27 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
 27 28  1  0  0  0  0 
 15 16  1  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDC00132>
6

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   -3.7544   -9.0194    0.0000 C   0  0
   -3.0380   -8.6060    0.0000 C   0  0
   -3.0409   -7.7755    0.0000 C   0  0
   -3.7562   -7.3664    0.0000 C   0  0
   -5.2563   -8.8613    0.0000 N   0  0
   -4.4693   -8.6065    0.0000 C   0  0
   -4.4695   -7.7786    0.0000 C   0  0
   -5.2577   -7.5243    0.0000 C   0  0
   -5.7418   -8.1960    0.0000 N   0  0
   -5.5150   -6.7405    0.0000 C   0  0
   -2.3284   -7.3605    0.0000 C   0  0
   -1.6576   -7.8393    0.0000 S   0  0
   -0.9919   -7.3504    0.0000 C   0  0
   -1.2527   -6.5664    0.0000 N   0  0
   -2.0786   -6.5735    0.0000 N   0  0
   -0.2058   -7.6006    0.0000 N   0  0
    0.5027   -7.1786    0.0000 C   0  0
    1.2229   -7.5812    0.0000 C   0  0  2  0  0  0
    1.9315   -7.1587    0.0000 C   0  0
    2.6517   -7.5612    0.0000 C   0  0
    2.6577   -8.3853    0.0000 C   0  0
    3.3770   -8.7878    0.0000 C   0  0
    4.0866   -8.3653    0.0000 C   0  0
    4.0724   -7.5361    0.0000 C   0  0
    3.3526   -7.1375    0.0000 C   0  0
    1.2344   -8.4061    0.0000 N   0  0
    3.3369   -6.3126    0.0000 C   0  0
    4.0434   -5.8866    0.0000 F   0  0
    2.6147   -5.9137    0.0000 F   0  0
    3.3292   -5.4875    0.0000 F   0  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  6  7  2  0
 22 23  2  0
  3 11  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
  6  1  1  0
 25 27  1  0
  2  3  1  0
 27 28  1  0
 27 29  1  0
 11 12  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
6.70333480973847

><pIC50 value against TTDC00132>
6.30891850787703

$$$$

  SciTegic01161211252D

 35 39  0  0  0  0            999 V2000
   -2.6169   -5.7569    0.0000 C   0  0
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 32 35  1  0
M  END

><pIC50 value against TTDC00088>
7.10237290870956

><pIC50 value against TTDC00132>
6.3840499483436

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   11.5789  -10.6610    0.0000 C   0  0
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   12.2925   -9.4172    0.0000 C   0  0
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   10.0770  -10.5030    0.0000 N   0  0
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 23 24  2  0
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  1  2  2  0
 17 25  1  6
  6  1  1  0
 22 26  1  0
M  END

><pIC50 value against TTDC00088>
7.38721614328026

><pIC50 value against TTDC00132>
7.61978875828839

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
    8.0706   -4.5110    0.0000 C   0  0
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   13.0594   -3.8977    0.0000 N   0  0
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  2  3  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
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  3  4  2  0
 13 16  1  0
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 16 17  1  0
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 17 18  1  0
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 18 19  1  0
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 22 23  2  0
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 23 24  1  0
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 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
  6  1  1  0
 21 27  1  0
M  END

><pIC50 value against TTDC00088>
7.24412514432751

><pIC50 value against TTDC00132>
7.32790214206428

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
   11.4206    0.6848    0.0000 C   0  0
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   11.4187    2.3378    0.0000 C   0  0
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M  END

><pIC50 value against TTDC00088>
6.86966623150499

><pIC50 value against TTDC00132>
6.74232142513082

$$$$

  Mrv0541 04051115152D          

 27 30  0  0  0  0            999 V2000
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   -0.6826    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6  1  2  0  0  0  0
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 22  2  1  0  0  0  0
 17  3  1  0  0  0  0
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 15  5  2  0  0  0  0
 17  6  1  0  0  0  0
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 19  8  1  0  0  0  0
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M  END

><pIC50 value against TTDC00088>
7.33724216831843

><pIC50 value against TTDC00132>
7.95860731484177

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    0.7769  -17.7270    0.0000 C   0  0
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    3.6501  -19.3394    0.0000 F   0  0
   -5.5908  -18.2840    0.0000 O   0  0
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 19  1  1  0
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M  END

><pIC50 value against TTDC00088>
6.54515513999149

><pIC50 value against TTDC00132>
7.56863623584101

$$$$

          11290714372D 1   1.00000     0.00000     0

 30 32  0     0  0            999 V2000
   14.3336  -18.6203    0.0000 C   0  0  0  0  0  0           0  0  0
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   15.0508  -14.8963    0.0000 C   0  0  0  0  0  0           0  0  0
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   14.3330  -13.6622    0.0000 Cl  0  0  0  0  0  0           0  0  0
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 10  6  1  0     0  0
 19 20  2  0     0  0
 20 16  1  0     0  0
 17  4  1  0     0  0
  2  3  1  0     0  0
 10 11  1  0     0  0
  5 22  1  0     0  0
 22 26  1  0     0  0
  6  7  2  0     0  0
 26 23  1  0     0  0
 23  1  1  0     0  0
  8 12  1  0     0  0
 18 24  1  0     0  0
  7  5  1  0     0  0
 24 25  3  0     0  0
 12 13  1  0     0  0
  3  4  1  0     0  0
  6 27  1  0     0  0
 13 14  1  0     0  0
 27 28  1  0     0  0
  5  8  2  0     0  0
 28 29  1  0     0  0
 13 15  2  0     0  0
 29 30  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.23957751657679

><pIC50 value against TTDC00132>
5.5016894462104

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00088>
9.44369749923271

><pIC50 value against TTDC00132>
8.82390874094432

$$$$

  SciTegic12011114592D

 30 33  0  0  0  0            999 V2000
   10.1694    1.6209    0.0000 C   0  0
   11.5995    0.7940    0.0000 C   0  0
   11.5966    1.6245    0.0000 C   0  0
   10.8813    2.0336    0.0000 C   0  0
   12.3097    2.0398    0.0000 C   0  0
   13.0841    1.7463    0.0000 S   0  0
   13.5987    2.3912    0.0000 C   0  0
   13.1443    3.0799    0.0000 N   0  0
   12.3491    2.8605    0.0000 N   0  0
   14.4228    2.3540    0.0000 N   0  0
   14.8027    1.6216    0.0000 C   0  0
   15.6268    1.5844    0.0000 C   0  0  2  0  0  0
   16.0067    0.8520    0.0000 C   0  0
   16.0712    2.2795    0.0000 N   0  0
   15.5624    0.1569    0.0000 C   0  0
   14.7387    0.1967    0.0000 C   0  0
   14.2945   -0.4976    0.0000 C   0  0
   14.6743   -1.2309    0.0000 C   0  0
   15.5029   -1.2657    0.0000 C   0  0
   15.9434   -0.5706    0.0000 C   0  0
   14.2309   -1.9266    0.0000 C   0  0
   13.4067   -1.8905    0.0000 F   0  0
   14.6118   -2.6585    0.0000 F   0  0
   13.8125   -2.6375    0.0000 F   0  0
   10.8876    0.3799    0.0000 C   0  0
   10.1682    0.7935    0.0000 C   0  0
    9.5525    0.2371    0.0000 N   0  0
    9.8914   -0.5204    0.0000 C   0  0
   10.7165   -0.4321    0.0000 C   0  0
    9.4803   -1.2356    0.0000 O   0  0
 12 14  1  1
  2  3  1  0
 13 15  1  0
 15 16  2  0
  3  4  2  0
 16 17  1  0
  6  7  1  0
 17 18  2  0
  7  8  2  0
 18 19  1  0
  8  9  1  0
 19 20  2  0
 20 15  1  0
  9  5  2  0
 18 21  1  0
  4  1  1  0
 21 22  1  0
  7 10  1  0
 21 23  1  0
 25  2  2  0
 21 24  1  0
 25 26  1  0
 10 11  1  0
  3  5  1  0
 11 12  1  0
  5  6  1  0
 12 13  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
  1 26  2  0
 28 30  2  0
M  END

><pIC50 value against TTDC00088>
6.72124639904717

><pIC50 value against TTDC00132>
7.69897000433602

$$$$

  SciTegic01161211252D

 29 32  0  0  0  0            999 V2000
   -2.8669  -15.6194    0.0000 C   0  0
   -2.1505  -15.2060    0.0000 C   0  0
   -2.1534  -14.3755    0.0000 C   0  0
   -2.8687  -13.9664    0.0000 C   0  0
   -4.3688  -15.4613    0.0000 N   0  0
   -3.5818  -15.2065    0.0000 C   0  0
   -3.5820  -14.3786    0.0000 C   0  0
   -4.3711  -14.1245    0.0000 C   0  0
   -4.8543  -14.7960    0.0000 N   0  0
   -1.4409  -13.9605    0.0000 C   0  0
   -0.7701  -14.4393    0.0000 S   0  0
   -0.1044  -13.9504    0.0000 C   0  0
   -0.3652  -13.1664    0.0000 N   0  0
   -1.1911  -13.1735    0.0000 N   0  0
    0.6817  -14.2006    0.0000 N   0  0
    1.3902  -13.7786    0.0000 C   0  0
    2.1104  -14.1812    0.0000 C   0  0  2  0  0  0
    2.8190  -13.7587    0.0000 C   0  0
    3.5392  -14.1612    0.0000 C   0  0
    3.5452  -14.9853    0.0000 C   0  0
    4.2645  -15.3878    0.0000 C   0  0
    4.9741  -14.9653    0.0000 C   0  0
    4.9599  -14.1361    0.0000 C   0  0
    4.2401  -13.7375    0.0000 C   0  0
    2.1219  -15.0061    0.0000 N   0  0
    5.6948  -15.3668    0.0000 C   0  0
    5.7074  -16.1918    0.0000 F   0  0
    6.4029  -14.9435    0.0000 F   0  0
    6.4042  -15.7792    0.0000 F   0  0
 13 14  1  0
 14 10  2  0
 12 15  1  0
  3  4  2  0
 15 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  7  1  0
 20 21  1  0
  3 10  1  0
 21 22  2  0
 11 12  1  0
 22 23  1  0
  6  7  2  0
 23 24  2  0
 24 19  1  0
  1  2  2  0
 17 25  1  6
  6  1  1  0
 22 26  1  0
  2  3  1  0
 26 27  1  0
 10 11  1  0
 26 28  1  0
 12 13  2  0
 26 29  1  0
M  END

><pIC50 value against TTDC00088>
7.61978875828839

><pIC50 value against TTDC00132>
8.22184874961636

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   17.0788    1.2476    0.0000 C   0  0
   16.2552    1.2514    0.0000 C   0  0
   15.8410    0.5423    0.0000 C   0  0
   16.2481   -0.1726    0.0000 C   0  0
   17.0703   -0.1761    0.0000 C   0  0
   17.4894    0.5326    0.0000 C   0  0
   17.4946    1.9602    0.0000 C   0  0
   10.8139    0.1732    0.0000 C   0  0
   10.8148   -0.6550    0.0000 N   0  0
   11.5313   -1.0688    0.0000 C   0  0
   12.2474   -0.6556    0.0000 C   0  0
   11.5339    0.5857    0.0000 C   0  0
   12.2471    0.1738    0.0000 C   0  0
   12.9648    0.5844    0.0000 C   0  0
   12.9621    1.4150    0.0000 C   0  0
   12.2440    1.8291    0.0000 C   0  0
   11.5336    1.4163    0.0000 C   0  0
   13.6801    1.8279    0.0000 C   0  0
   14.3998    1.4176    0.0000 S   0  0
   15.0166    1.9748    0.0000 C   0  0
   14.6732    2.7207    0.0000 C   0  0
   13.8545    2.6395    0.0000 N   0  0
   15.8492    1.9675    0.0000 N   0  0
   16.2634    2.6763    0.0000 C   0  0
   17.0877    2.6721    0.0000 C   0  0  1  0  0  0
   17.5010    3.3844    0.0000 N   0  0
   15.8314   -0.8859    0.0000 C   0  0
   15.0054   -0.8816    0.0000 F   0  0
   16.2407   -1.6032    0.0000 F   0  0
   15.4102   -1.5977    0.0000 F   0  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 17  1  0
 17 12  2  0
  8  9  2  0
 15 18  1  0
 19 20  1  0
  4  5  1  0
  9 10  1  0
  2  3  1  0
 10 11  2  0
 18 19  1  0
 20 21  2  0
 21 22  1  0
 22 18  2  0
 11 13  1  0
 20 23  1  0
 12  8  1  0
 23 24  1  0
  5  6  2  0
 24 25  1  0
  6  1  1  0
 25 26  1  1
 25  7  1  0
 12 13  1  0
  4 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  2  0
 27 29  1  0
  7  1  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
5.97061622231479

><pIC50 value against TTDC00132>
6.3936186348894

$$$$

  SciTegic05231210502D

 25 28  0  0  1  0            999 V2000
    4.8801   -1.1990    0.0000 C   0  0
    4.3281   -0.5859    0.0000 C   0  0
    4.5830    0.1987    0.0000 N   0  0
    4.0981    0.8661    0.0000 C   0  0
    4.5830    1.5336    0.0000 N   0  0
    5.3677    1.2786    0.0000 C   0  0
    6.0821    1.6911    0.0000 C   0  0
    6.7966    1.2786    0.0000 N   0  0
    6.7966    0.4536    0.0000 C   0  0
    6.0821    0.0411    0.0000 C   0  0
    6.0821   -0.7839    0.0000 C   0  0
    5.3677   -1.1964    0.0000 O   0  0
    6.7966   -1.1964    0.0000 N   0  0
    7.5503   -0.8608    0.0000 C   0  0
    8.1023   -1.4739    0.0000 C   0  0
    7.6898   -2.1884    0.0000 C   0  0  2  0  0  0
    8.0254   -2.9421    0.0000 N   0  0
    6.8828   -2.0169    0.0000 C   0  0
    5.3677    0.4536    0.0000 C   0  0
    3.2731    0.8661    0.0000 C   0  0
    2.7882    0.1987    0.0000 N   0  0
    2.0036    0.4536    0.0000 O   0  0
    2.0036    1.2786    0.0000 N   0  0
    2.7882    1.5336    0.0000 C   0  0
    3.0431    2.3182    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
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 16 17  1  6
 16 18  1  0
 13 18  1  0
 10 19  2  0
  3 19  1  0
  6 19  1  0
  4 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 20 24  1  0
 24 25  1  0
M  END

><pIC50 value against TTDC00088>
5.15490195998574

><pIC50 value against TTDC00132>
6.48945498979339

$$$$

  SciTegic01161211262D

 28 31  0  0  0  0            999 V2000
   -2.9086  -24.3902    0.0000 C   0  0
   -2.1922  -23.9769    0.0000 C   0  0
   -2.1950  -23.1463    0.0000 C   0  0
   -2.9104  -22.7372    0.0000 C   0  0
   -4.4105  -24.2322    0.0000 N   0  0
   -3.6234  -23.9773    0.0000 C   0  0
   -3.6237  -23.1494    0.0000 C   0  0
   -4.4119  -22.8952    0.0000 C   0  0
   -4.8960  -23.5668    0.0000 N   0  0
   -4.6691  -22.1113    0.0000 C   0  0
   -1.4825  -22.7313    0.0000 C   0  0
   -0.8118  -23.2101    0.0000 S   0  0
   -0.1461  -22.7212    0.0000 C   0  0
   -0.4068  -21.9373    0.0000 N   0  0
   -1.2328  -21.9444    0.0000 N   0  0
    0.6401  -22.9714    0.0000 N   0  0
    1.3486  -22.5495    0.0000 C   0  0
    2.0687  -22.9520    0.0000 C   0  0  2  0  0  0
    2.7774  -22.5296    0.0000 C   0  0
    3.4975  -22.9321    0.0000 C   0  0
    3.5035  -23.7562    0.0000 C   0  0
    4.2228  -24.1586    0.0000 C   0  0
    4.9325  -23.7361    0.0000 C   0  0
    4.9183  -22.9070    0.0000 C   0  0
    4.1984  -22.5083    0.0000 C   0  0
    2.0802  -23.7769    0.0000 N   0  0
    5.6532  -24.1377    0.0000 Cl  0  0
    4.1828  -21.6834    0.0000 Cl  0  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
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 16 17  1  0
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 17 18  1  0
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 18 19  1  0
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 19 20  1  0
  4  7  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
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 22 23  2  0
  3 11  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
  6  1  1  0
 23 27  1  0
  2  3  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00088>
7.15490195998574

><pIC50 value against TTDC00132>
7.74472749489669

$$$$

  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
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
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   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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 TTDC00088>
5.46980030179692

><pIC50 value against TTDC00132>
5.47625353318844

$$$$

  SciTegic01161211252D

 27 30  0  0  0  0            999 V2000
   -2.6628   -4.1694    0.0000 C   0  0
   -1.9463   -3.7560    0.0000 C   0  0
   -1.9492   -2.9255    0.0000 C   0  0
   -2.6646   -2.5164    0.0000 C   0  0
   -4.1646   -4.0113    0.0000 N   0  0
   -3.3776   -3.7565    0.0000 C   0  0
   -3.3779   -2.9286    0.0000 C   0  0
   -4.1660   -2.6743    0.0000 C   0  0
   -4.6501   -3.3460    0.0000 N   0  0
   -4.4233   -1.8905    0.0000 C   0  0
   -1.2367   -2.5105    0.0000 C   0  0
   -0.5659   -2.9893    0.0000 S   0  0
    0.0997   -2.5004    0.0000 C   0  0
   -0.1610   -1.7164    0.0000 N   0  0
   -0.9869   -1.7235    0.0000 N   0  0
    0.8859   -2.7506    0.0000 N   0  0
    1.5944   -2.3286    0.0000 C   0  0
    2.3145   -2.7312    0.0000 C   0  0  2  0  0  0
    3.0232   -2.3087    0.0000 C   0  0
    3.7433   -2.7112    0.0000 C   0  0
    3.7494   -3.5353    0.0000 C   0  0
    4.4687   -3.9378    0.0000 C   0  0
    5.1783   -3.5153    0.0000 C   0  0
    5.1641   -2.6861    0.0000 C   0  0
    4.4443   -2.2875    0.0000 C   0  0
    2.3260   -3.5561    0.0000 N   0  0
    3.0392   -3.9553    0.0000 F   0  0
  2  3  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  6  7  2  0
 22 23  2  0
  3 11  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
  6  1  1  0
 21 27  1  0
M  END

><pIC50 value against TTDC00088>
6.98296666070122

><pIC50 value against TTDC00132>
6.70333480973847

$$$$

  SciTegic12011114592D

 26 29  0  0  0  0            999 V2000
   -2.8044   -8.4360    0.0000 C   0  0
   -2.0880   -8.0227    0.0000 C   0  0
   -2.0909   -7.1922    0.0000 C   0  0
   -2.8062   -6.7830    0.0000 C   0  0
   -3.5193   -8.0232    0.0000 C   0  0
   -3.5169   -7.1976    0.0000 C   0  0
   -4.2296   -6.7846    0.0000 C   0  0
   -4.9451   -7.1961    0.0000 C   0  0
   -4.9434   -8.0248    0.0000 N   0  0
   -4.2301   -8.4340    0.0000 C   0  0
   -1.3779   -6.7770    0.0000 C   0  0
   -0.6619   -7.1868    0.0000 N   0  0
   -1.3811   -5.9520    0.0000 O   0  0
    0.0510   -6.7716    0.0000 C   0  0  1  0  0  0
    0.0479   -5.9466    0.0000 C   0  0
    0.7635   -5.5354    0.0000 C   0  0
    0.7607   -4.7112    0.0000 C   0  0
    0.0442   -4.3006    0.0000 C   0  0
   -0.6711   -4.7202    0.0000 C   0  0
   -0.6648   -5.5430    0.0000 C   0  0
    1.4738   -4.2963    0.0000 Cl  0  0
    0.0400   -3.4756    0.0000 Cl  0  0
    0.7670   -7.1814    0.0000 C   0  0
    0.9825   -7.9752    0.0000 C   0  0
    1.7786   -7.7587    0.0000 N   0  0
    1.5620   -6.9626    0.0000 C   0  0
  5  6  1  0
 11 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 17 21  1  0
 10  5  2  0
 18 22  1  0
  1  2  2  0
 14 23  1  1
 23 24  1  0
  3 11  1  0
  5  1  1  0
 11 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
M  END

><pIC50 value against TTDC00088>
6.16749108729376

><pIC50 value against TTDC00132>
8.15490195998574

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    8.7914  -13.6152    0.0000 C   0  0
    9.5078  -13.2019    0.0000 C   0  0
    9.5050  -12.3713    0.0000 C   0  0
    8.7896  -11.9622    0.0000 C   0  0
    7.2895  -13.4572    0.0000 N   0  0
    8.0766  -13.2023    0.0000 C   0  0
    8.0763  -12.3744    0.0000 C   0  0
    7.2881  -12.1202    0.0000 C   0  0
    6.8040  -12.7918    0.0000 N   0  0
    7.0309  -11.3363    0.0000 C   0  0
   10.2175  -11.9563    0.0000 C   0  0
   10.8882  -12.4351    0.0000 S   0  0
   11.5539  -11.9462    0.0000 C   0  0
   11.2932  -11.1623    0.0000 N   0  0
   10.4672  -11.1694    0.0000 N   0  0
   12.3401  -12.1964    0.0000 N   0  0
   13.0486  -11.7745    0.0000 C   0  0
   13.7687  -12.1770    0.0000 C   0  0  2  0  0  0
   14.4774  -11.7546    0.0000 C   0  0
   15.1975  -12.1571    0.0000 C   0  0
   15.2035  -12.9812    0.0000 C   0  0
   15.9228  -13.3836    0.0000 C   0  0
   16.6325  -12.9611    0.0000 C   0  0
   16.6183  -12.1320    0.0000 C   0  0
   15.8984  -11.7333    0.0000 C   0  0
   13.7802  -13.0019    0.0000 N   0  0
   17.3254  -11.7071    0.0000 C   0  0
   18.0470  -12.1070    0.0000 F   0  0
   17.3110  -10.8822    0.0000 F   0  0
   18.0375  -11.2875    0.0000 F   0  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  6  7  2  0
 22 23  2  0
  3 11  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
  6  1  1  0
 24 27  1  0
  2  3  1  0
 27 28  1  0
 27 29  1  0
 11 12  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
7.45593195564972

><pIC50 value against TTDC00132>
8.21467016498923

$$$$

          05080814042D 1   1.00000     0.00000     0

 32 35  0     0  0            999 V2000
   -2.3879  -18.5387    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3554  -19.3616    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6275  -19.7432    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9318  -19.3029    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9684  -18.4770    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6966  -18.0991    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2729  -18.0329    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3097  -17.2088    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3856  -16.7647    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0420  -16.8285    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1179  -17.1450    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1525  -17.9677    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8838  -18.3480    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5802  -17.9038    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5406  -17.0755    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8087  -16.6990    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3109  -18.2775    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0437  -18.6569    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9202  -19.1722    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2003  -19.6847    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1653  -20.5091    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2247  -19.6158    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5660  -20.8909    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2624  -20.4485    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1187  -18.1558    0.0000 Cl  0  0  0  0  0  0           0  0  0
   -3.0527  -19.8025    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7833  -19.4189    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4806  -19.8598    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2484  -19.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7755  -20.1891    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.3346  -20.8865    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5351  -20.6826    0.0000 S   0  0  0  0  0  0           0  0  0
 15 16  2  0     0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 17 18  3  0     0  0
 14 17  1  0     0  0
  8  9  1  0     0  0
 13 19  1  0     0  0
  4  5  1  0     0  0
  4 20  1  0     0  0
  8 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 19 22  1  0     0  0
 22 24  1  0     0  0
  9 11  1  0     0  0
 21 23  1  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
  1 25  1  0     0  0
  6  1  1  0     0  0
  2 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
 28 29  2  0     0  0
 13 14  2  0     0  0
  5  7  1  0     0  0
 14 15  1  0     0  0
  3  4  2  0     0  0
 29 30  1  0     0  0
 30 31  2  0     0  0
 31 32  1  0     0  0
 32 28  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.5103227083363

><pIC50 value against TTDC00132>
5.43203309317685

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   -1.9378  -21.6735    0.0000 C   0  0
   -1.2213  -21.2602    0.0000 C   0  0
   -1.2242  -20.4297    0.0000 C   0  0
   -1.9396  -20.0205    0.0000 C   0  0
   -0.5117  -20.0147    0.0000 C   0  0
    0.1591  -20.4934    0.0000 S   0  0
    0.8247  -20.0045    0.0000 C   0  0
    0.5640  -19.2206    0.0000 N   0  0
   -0.2619  -19.2277    0.0000 N   0  0
    1.6109  -20.2547    0.0000 N   0  0
    2.3194  -19.8328    0.0000 C   0  0
    3.0395  -20.2353    0.0000 C   0  0  2  0  0  0
    3.7482  -19.8129    0.0000 C   0  0
    4.4683  -20.2154    0.0000 C   0  0
    4.4744  -21.0395    0.0000 C   0  0
    5.1937  -21.4419    0.0000 C   0  0
    5.9033  -21.0195    0.0000 C   0  0
    5.8891  -20.1903    0.0000 C   0  0
    5.1693  -19.7916    0.0000 C   0  0
    3.0510  -21.0602    0.0000 N   0  0
   -2.6496  -21.2630    0.0000 C   0  0
   -2.6529  -20.4327    0.0000 C   0  0
   -3.3724  -20.0223    0.0000 C   0  0
   -4.0891  -20.4410    0.0000 C   0  0
   -4.0818  -21.2744    0.0000 N   0  0
   -3.3617  -21.6811    0.0000 C   0  0
    6.6240  -21.4210    0.0000 C   0  0
    6.6366  -22.2459    0.0000 F   0  0
    7.3321  -20.9977    0.0000 F   0  0
    7.4167  -21.6333    0.0000 F   0  0
 13 14  1  0
  2  3  1  0
 14 15  2  0
 15 16  1  0
  3  4  2  0
 16 17  2  0
  5  6  1  0
 17 18  1  0
  7  8  2  0
 18 19  2  0
 19 14  1  0
  8  9  1  0
 12 20  1  6
  9  5  2  0
  4 22  1  0
 21 22  1  0
  7 10  1  0
 22 23  2  0
  1  2  2  0
 23 24  1  0
 10 11  1  0
 24 25  2  0
  3  5  1  0
 25 26  1  0
 26 21  2  0
 11 12  1  0
 17 27  1  0
  6  7  1  0
 27 28  1  0
 12 13  1  0
 27 29  1  0
 21  1  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
7.30102999566398

><pIC50 value against TTDC00132>
8.52287874528034

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
   20.4917   -8.5872    0.0000 C   0  0
   20.5036   -9.4117    0.0000 C   0  0
   21.2221   -9.8102    0.0000 C   0  0
   21.9296   -9.3859    0.0000 C   0  0
   21.9156   -8.5645    0.0000 C   0  0
   21.1947   -8.1621    0.0000 C   0  0
   16.2474   -7.1246    0.0000 C   0  0
   16.2446   -6.2941    0.0000 C   0  0
   15.5267   -5.8800    0.0000 C   0  0
   14.8163   -6.2928    0.0000 C   0  0
   16.9627   -5.8812    0.0000 C   0  0
   17.6823   -6.2915    0.0000 S   0  0
   18.2976   -5.7354    0.0000 C   0  0
   17.9557   -4.9884    0.0000 N   0  0
   17.1372   -5.0696    0.0000 C   0  0
   19.0241   -6.1420    0.0000 N   0  0
   19.0366   -6.9660    0.0000 C   0  0
   19.7572   -7.3651    0.0000 C   0  0  2  0  0  0
   19.7719   -8.1870    0.0000 C   0  0
   20.4635   -6.9399    0.0000 N   0  0
   15.3532   -8.3471    0.0000 O   0  0
   15.5298   -7.5352    0.0000 C   0  0
   14.8168   -7.1228    0.0000 C   0  0
   14.1987   -7.6838    0.0000 N   0  0
   14.5364   -8.4285    0.0000 C   0  0
   22.6517   -9.7868    0.0000 C   0  0
   22.6657  -10.6126    0.0000 F   0  0
   23.3600   -9.3618    0.0000 F   0  0
   23.3649  -10.1994    0.0000 F   0  0
   14.1239   -9.1441    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 TTDC00088>
6.86012091359876

><pIC50 value against TTDC00132>
8.09691001300806

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    8.8247  -19.4860    0.0000 C   0  0
    9.5412  -19.0727    0.0000 C   0  0
    9.5383  -18.2422    0.0000 C   0  0
    8.8229  -17.8330    0.0000 C   0  0
    7.3229  -19.3280    0.0000 N   0  0
    8.1099  -19.0732    0.0000 C   0  0
    8.1096  -18.2452    0.0000 C   0  0
    7.3215  -17.9910    0.0000 C   0  0
    6.8374  -18.6627    0.0000 N   0  0
    7.0642  -17.2072    0.0000 C   0  0
   10.2508  -17.8272    0.0000 C   0  0
   10.9216  -18.3059    0.0000 S   0  0
   11.5872  -17.8170    0.0000 C   0  0
   11.3265  -17.0331    0.0000 N   0  0
   10.5006  -17.0402    0.0000 N   0  0
   12.3734  -18.0672    0.0000 N   0  0
   13.0819  -17.6453    0.0000 C   0  0
   13.8020  -18.0478    0.0000 C   0  0  2  0  0  0
   14.5107  -17.6254    0.0000 C   0  0
   15.2308  -18.0279    0.0000 C   0  0
   15.2369  -18.8520    0.0000 C   0  0
   15.9562  -19.2544    0.0000 C   0  0
   16.6658  -18.8320    0.0000 C   0  0
   16.6516  -18.0028    0.0000 C   0  0
   15.9318  -17.6041    0.0000 C   0  0
   13.8135  -18.8727    0.0000 N   0  0
   17.3865  -19.2335    0.0000 C   0  0
   17.3991  -20.0584    0.0000 F   0  0
   18.0946  -18.8102    0.0000 F   0  0
   18.0958  -19.6458    0.0000 F   0  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  6  7  2  0
 22 23  2  0
  3 11  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
  6  1  1  0
 23 27  1  0
  2  3  1  0
 27 28  1  0
 27 29  1  0
 11 12  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
7.76955107862173

><pIC50 value against TTDC00132>
8.25963731050576

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    8.6654    1.0678    0.0000 C   0  0
    7.8411    1.0576    0.0000 C   0  0
    7.4388    0.3391    0.0000 C   0  0
    7.8590   -0.3676    0.0000 C   0  0
    8.6824   -0.3595    0.0000 C   0  0
    9.0850    0.3594    0.0000 C   0  0
    2.3872   -0.0438    0.0000 C   0  0
    2.3880   -0.8720    0.0000 N   0  0
    3.1045   -1.2858    0.0000 C   0  0
    3.8207   -0.8726    0.0000 C   0  0
    3.1071    0.3688    0.0000 C   0  0
    3.8205   -0.0432    0.0000 C   0  0
    4.5382    0.3675    0.0000 C   0  0
    4.5354    1.1982    0.0000 C   0  0
    3.8174    1.6122    0.0000 C   0  0
    3.1068    1.1994    0.0000 C   0  0
    5.2534    1.6110    0.0000 C   0  0
    5.9731    1.2007    0.0000 S   0  0
    6.5901    1.7579    0.0000 C   0  0
    6.2466    2.5039    0.0000 N   0  0
    5.4280    2.4226    0.0000 C   0  0
    7.4227    1.7649    0.0000 N   0  0
    7.8247    2.4807    0.0000 C   0  0
    8.6476    2.4907    0.0000 C   0  0  2  0  0  0
    9.0672    1.7848    0.0000 C   0  0
    9.0521    3.2082    0.0000 N   0  0
    7.4540   -1.0874    0.0000 C   0  0
    6.6281   -1.0967    0.0000 F   0  0
    7.8750   -1.7981    0.0000 F   0  0
    7.0336   -1.7980    0.0000 F   0  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 11  2  0
 14 17  1  0
 18 19  1  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
 10 12  1  0
 17 18  1  0
 19 20  2  0
 20 21  1  0
 21 17  2  0
 11  7  1  0
 19 22  1  0
  2  3  1  0
 22 23  1  0
  5  6  2  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  6  1  1  0
 24 26  1  1
 25  1  1  0
 12 13  2  0
  4 27  1  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 27 29  1  0
  3  4  2  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
7.90657831483777

><pIC50 value against TTDC00132>
8.30980391997149

$$$$

          11280715062D 1   1.00000     0.00000     0

 37 43  0     1  0            999 V2000
    0.3167    3.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4042    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    3.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6542    5.1792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1083    1.8250    0.0000 N   0  0  0  0  0  0           0  0  0
    1.6000    3.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    2.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8750    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167    3.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    3.9458    0.0000 N   0  0  3  0  0  0           0  0  0
    3.7000    3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792    1.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7750    4.8542    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6083    1.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5208    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1500   -0.6625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.1833   -1.4792    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.2583   -3.1292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7167    4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9125   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5250   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9583   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -3.9542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.2583    3.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    2.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4208   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3750    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  2  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  3  1  0     0  0
 10  2  1  0     0  0
 11  4  1  0     0  0
 12 11  2  0     0  0
 13  9  1  0     0  0
 14 13  1  0     0  0
 15 14  1  0     0  0
 16 18  1  0     0  0
 17 10  1  0     0  0
 18 13  2  0     0  0
 19  6  2  0     0  0
 20  5  2  0     0  0
 21 12  1  0     0  0
 22 17  2  0     0  0
 23 11  1  0     0  0
 24 36  1  0     0  0
 25 24  1  6     0  0
 26 30  1  0     0  0
 27 14  1  0     0  0
 28 25  1  0     0  0
 29 25  1  0     0  0
 30 29  1  0     0  0
 31 28  1  0     0  0
 26 32  1  1     0  0
 33 23  2  0     0  0
 34 33  1  0     0  0
 35 21  1  0     0  0
 36 37  1  0     0  0
 37 35  1  0     0  0
  6  7  1  0     0  0
 12  8  1  0     0  0
  9 10  2  0     0  0
 34 21  2  0     0  0
 22 18  1  0     0  0
 16 15  2  0     0  0
 31 26  1  0     0  0
M  END

><pIC50 value against TTDC00088>
5.98716277529483

><pIC50 value against TTDC00132>
5.26121944151563

$$$$

  SciTegic01161211252D

 26 29  0  0  0  0            999 V2000
   -2.8503    0.2056    0.0000 C   0  0
   -2.1338    0.6190    0.0000 C   0  0
   -2.1367    1.4495    0.0000 C   0  0
   -2.8521    1.8586    0.0000 C   0  0
   -4.3521    0.3637    0.0000 N   0  0
   -3.5651    0.6185    0.0000 C   0  0
   -3.5654    1.4464    0.0000 C   0  0
   -4.3535    1.7007    0.0000 C   0  0
   -4.8376    1.0290    0.0000 N   0  0
   -4.6108    2.4845    0.0000 C   0  0
   -1.4242    1.8645    0.0000 C   0  0
   -0.7534    1.3857    0.0000 S   0  0
   -0.0878    1.8746    0.0000 C   0  0
   -0.3485    2.6586    0.0000 N   0  0
   -1.1744    2.6515    0.0000 N   0  0
    0.6984    1.6244    0.0000 N   0  0
    1.4069    2.0464    0.0000 C   0  0
    2.1270    1.6438    0.0000 C   0  0  2  0  0  0
    2.8357    2.0663    0.0000 C   0  0
    3.5558    1.6638    0.0000 C   0  0
    3.5619    0.8397    0.0000 C   0  0
    4.2812    0.4372    0.0000 C   0  0
    4.9908    0.8597    0.0000 C   0  0
    4.9766    1.6889    0.0000 C   0  0
    4.2568    2.0875    0.0000 C   0  0
    2.1385    0.8189    0.0000 N   0  0
  6  1  1  0
  2  3  1  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  6  7  2  0
 22 23  2  0
  3 11  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
M  END

><pIC50 value against TTDC00088>
7.14266750356873

><pIC50 value against TTDC00132>
7.11918640771921

$$$$

  SciTegic12011114592D

 26 29  0  0  0  0            999 V2000
   11.5872   -8.5902    0.0000 C   0  0
   12.3037   -8.1769    0.0000 C   0  0
   12.3008   -7.3463    0.0000 C   0  0
   11.5854   -6.9372    0.0000 C   0  0
   10.8724   -8.1773    0.0000 C   0  0
   10.8747   -7.3518    0.0000 C   0  0
   10.1620   -6.9388    0.0000 C   0  0
    9.4466   -7.3502    0.0000 C   0  0
    9.4483   -8.1790    0.0000 N   0  0
   10.1615   -8.5882    0.0000 C   0  0
   13.0137   -6.9311    0.0000 C   0  0
   13.7297   -7.3409    0.0000 N   0  0
   13.0106   -6.1061    0.0000 O   0  0
   14.4427   -6.9258    0.0000 C   0  0  2  0  0  0
   14.4395   -6.1008    0.0000 C   0  0
   15.1552   -5.6896    0.0000 C   0  0
   15.1524   -4.8654    0.0000 C   0  0
   14.4358   -4.4547    0.0000 C   0  0
   13.7206   -4.8744    0.0000 C   0  0
   13.7268   -5.6972    0.0000 C   0  0
   15.8655   -4.4505    0.0000 Cl  0  0
   14.4316   -3.6297    0.0000 Cl  0  0
   15.1587   -7.3356    0.0000 C   0  0
   15.3742   -8.1293    0.0000 C   0  0
   16.1702   -7.9128    0.0000 N   0  0
   15.9537   -7.1167    0.0000 C   0  0
  5  6  1  0
 11 13  2  0
  2  3  1  0
 12 14  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  4  6  1  0
 19 20  2  0
 20 15  1  0
  9 10  1  0
 17 21  1  0
 10  5  2  0
 18 22  1  0
  1  2  2  0
 14 23  1  6
 23 24  1  0
  3 11  1  0
  5  1  1  0
 11 12  1  0
 24 25  1  0
 25 26  1  0
 26 23  1  0
M  END

><pIC50 value against TTDC00088>
5.0087739243075

><pIC50 value against TTDC00132>
6.95860731484177

$$$$

  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
    9.2336  -18.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    8.3992  -14.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6750  -14.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6624  -13.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9381  -13.2085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9256  -12.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6372  -11.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    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 
  7  8  2  0  0  0  0 
 15 16  2  0  0  0  0 
  9  5  1  0  0  0  0 
 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 
  5  4  2  0  0  0  0 
 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 TTDC00088>
5.44369749923271

><pIC50 value against TTDC00132>
5.04575749056067

$$$$

  SciTegic01161211252D

 31 34  0  0  0  0            999 V2000
   10.7262  -18.9728    0.0000 C   0  0
   11.3966  -19.4518    0.0000 S   0  0
   12.0622  -18.9629    0.0000 C   0  0
   11.8015  -18.1789    0.0000 N   0  0
   10.9756  -18.1860    0.0000 N   0  0
   12.8484  -19.2131    0.0000 N   0  0
   13.5569  -18.7911    0.0000 C   0  0
   14.2770  -19.1937    0.0000 C   0  0  2  0  0  0
   14.9857  -18.7712    0.0000 C   0  0
   15.7058  -19.1737    0.0000 C   0  0
   15.7119  -19.9978    0.0000 C   0  0
   16.4312  -20.4003    0.0000 C   0  0
   17.1408  -19.9778    0.0000 C   0  0
   17.1266  -19.1486    0.0000 C   0  0
   16.4068  -18.7500    0.0000 C   0  0
   14.2885  -20.0186    0.0000 N   0  0
   17.8615  -20.3793    0.0000 C   0  0
   17.8741  -21.2043    0.0000 F   0  0
   18.5696  -19.9560    0.0000 F   0  0
   18.6542  -20.5917    0.0000 F   0  0
   10.0064  -19.3759    0.0000 C   0  0
    9.2991  -18.9502    0.0000 C   0  0
    9.2825  -20.6001    0.0000 C   0  0
    9.9990  -20.1953    0.0000 C   0  0
    8.5685  -20.1784    0.0000 C   0  0
    8.5830  -19.3529    0.0000 C   0  0
    7.8765  -18.9295    0.0000 C   0  0
    7.1550  -19.3303    0.0000 C   0  0
    7.1444  -20.1590    0.0000 N   0  0
    7.8516  -20.5788    0.0000 C   0  0
    6.4466  -18.9075    0.0000 C   0  0
 15 10  1  0
  1  2  1  0
  8 16  1  6
  7  8  1  0
 13 17  1  0
  3  4  2  0
 17 18  1  0
  8  9  1  0
 17 19  1  0
  4  5  1  0
 17 20  1  0
  9 10  1  0
  1 21  1  0
  5  1  2  0
 21 22  2  0
 22 26  1  0
 10 11  2  0
 25 23  1  0
 23 24  2  0
 24 21  1  0
 11 12  1  0
  3  6  1  0
 25 26  1  0
 12 13  2  0
 26 27  2  0
  2  3  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  6  7  1  0
 29 30  1  0
 30 25  2  0
 14 15  2  0
 28 31  1  0
M  END

><pIC50 value against TTDC00088>
6.21681130892474

><pIC50 value against TTDC00132>
6.55284196865778

$$$$

  SciTegic01161211252D

 30 33  0  0  0  0            999 V2000
    0.5853   -9.1875    0.0000 C   0  0
    0.5973  -10.0124    0.0000 C   0  0
    1.3160  -10.4112    0.0000 C   0  0
    2.0238   -9.9866    0.0000 C   0  0
    2.0098   -9.1649    0.0000 C   0  0
    1.2887   -8.7623    0.0000 C   0  0
   -3.6607   -7.7245    0.0000 C   0  0
   -3.6635   -6.8935    0.0000 C   0  0
   -4.3818   -6.4792    0.0000 C   0  0
   -5.0926   -6.8923    0.0000 C   0  0
   -2.9452   -6.4805    0.0000 C   0  0
   -2.2252   -6.8909    0.0000 S   0  0
   -1.6098   -6.3346    0.0000 C   0  0
   -1.9517   -5.5873    0.0000 N   0  0
   -2.7706   -5.6686    0.0000 C   0  0
   -0.8829   -6.7414    0.0000 N   0  0
   -0.8705   -7.5657    0.0000 C   0  0
   -0.1494   -7.9651    0.0000 C   0  0  2  0  0  0
   -0.1349   -8.7872    0.0000 C   0  0
    0.5571   -7.5397    0.0000 N   0  0
   -4.5554   -8.9474    0.0000 N   0  0
   -4.3787   -8.1352    0.0000 C   0  0
   -5.0920   -7.7226    0.0000 C   0  0
   -5.7103   -8.2838    0.0000 N   0  0
   -5.3725   -9.0289    0.0000 N   0  0
   -4.0072   -9.5630    0.0000 N   0  0
    2.7463  -10.3876    0.0000 C   0  0
    2.7602  -11.2139    0.0000 F   0  0
    3.4548   -9.9626    0.0000 F   0  0
    3.4597  -10.8005    0.0000 F   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  2  0
 25 21  1  0
  5  6  2  0
 21 26  1  0
  6  1  1  0
  4 27  1  0
  1  2  2  0
 27 28  1  0
 22  7  2  0
 27 29  1  0
 11 12  1  0
 27 30  1  0
M  END

><pIC50 value against TTDC00088>
7.2572748686953

><pIC50 value against TTDC00132>
7.11350927482752

$$$$

  SciTegic01161211252D

 28 31  0  0  0  0            999 V2000
    8.4706  -24.5485    0.0000 C   0  0
    9.1870  -24.1352    0.0000 C   0  0
    9.1841  -23.3047    0.0000 C   0  0
    8.4688  -22.8955    0.0000 C   0  0
    6.9687  -24.3905    0.0000 N   0  0
    7.7557  -24.1357    0.0000 C   0  0
    7.7555  -23.3077    0.0000 C   0  0
    6.9673  -23.0535    0.0000 C   0  0
    6.4832  -23.7252    0.0000 N   0  0
    6.7100  -22.2697    0.0000 C   0  0
    9.8966  -22.8897    0.0000 C   0  0
   10.5674  -23.3684    0.0000 S   0  0
   11.2331  -22.8795    0.0000 C   0  0
   10.9723  -22.0956    0.0000 N   0  0
   10.1464  -22.1027    0.0000 N   0  0
   12.0192  -23.1297    0.0000 N   0  0
   12.7277  -22.7078    0.0000 C   0  0
   13.4479  -23.1103    0.0000 C   0  0  2  0  0  0
   14.1565  -22.6879    0.0000 C   0  0
   14.8767  -23.0904    0.0000 C   0  0
   14.8827  -23.9145    0.0000 C   0  0
   15.6020  -24.3169    0.0000 C   0  0
   16.3116  -23.8945    0.0000 C   0  0
   16.2974  -23.0653    0.0000 C   0  0
   15.5776  -22.6666    0.0000 C   0  0
   13.4594  -23.9352    0.0000 N   0  0
   17.0046  -22.6404    0.0000 F   0  0
   17.0323  -24.2961    0.0000 F   0  0
 11 12  1  0
 13 14  2  0
 14 15  1  0
 15 11  2  0
  3  4  2  0
 13 16  1  0
  5  6  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  1  0
  4  7  1  0
 20 21  2  0
  8 10  1  0
 21 22  1  0
  6  7  2  0
 22 23  2  0
  3 11  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 20  1  0
  1  2  2  0
 18 26  1  6
  6  1  1  0
  2  3  1  0
 24 27  1  0
 23 28  1  0
M  END

><pIC50 value against TTDC00088>
7.72124639904717

><pIC50 value against TTDC00132>
7.85387196432176

$$$$

  Mrv0541 04051115152D          

 27 30  0  0  0  0            999 V2000
   -2.6667    2.4255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    3.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    1.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367    0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3971    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1817    3.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6826   -4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -3.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -4.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -1.6995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0318   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -2.1120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  2  0  0  0  0
  1 18  1  0  0  0  0
 22  2  1  0  0  0  0
 17  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 15  5  2  0  0  0  0
 17  6  1  0  0  0  0
  7 10  1  0  0  0  0
 19  8  1  0  0  0  0
  8 23  2  0  0  0  0
  6  9  1  0  0  0  0
 10 26  1  0  0  0  0
 15 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 20 10  2  0  0  0  0
 21 13  1  0  0  0  0
 21  2  2  0  0  0  0
 22 11  2  0  0  0  0
 20 23  1  0  0  0  0
 13 24  1  0  0  0  0
 25 14  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
M  END

><pIC50 value against TTDC00088>
7.33724216831843

><pIC50 value against TTDC00132>
7.95860731484177

$$$$

  SciTegic01161211252D

 31 34  0  0  0  0            999 V2000
   11.2851  -17.8521    0.0000 C   0  0
   11.2970  -18.6767    0.0000 C   0  0
   12.0155  -19.0752    0.0000 C   0  0
   12.7230  -18.6509    0.0000 C   0  0
   12.7090  -17.8295    0.0000 C   0  0
   11.9881  -17.4271    0.0000 C   0  0
    7.0408  -16.3897    0.0000 C   0  0
    7.0380  -15.5590    0.0000 C   0  0
    6.3201  -15.1450    0.0000 C   0  0
    5.6096  -15.5578    0.0000 C   0  0
    7.7561  -15.1462    0.0000 C   0  0
    8.4757  -15.5565    0.0000 S   0  0
    9.0909  -15.0004    0.0000 C   0  0
    8.7491  -14.2534    0.0000 N   0  0
    7.9306  -14.3347    0.0000 C   0  0
    9.8175  -15.4070    0.0000 N   0  0
    9.8299  -16.2309    0.0000 C   0  0
   10.5507  -16.6302    0.0000 C   0  0  2  0  0  0
   10.5652  -17.4520    0.0000 C   0  0
   11.2569  -16.2050    0.0000 N   0  0
    6.1466  -17.6121    0.0000 N   0  0
    6.3232  -16.8003    0.0000 C   0  0
    5.6102  -16.3878    0.0000 C   0  0
    4.9921  -16.9489    0.0000 N   0  0
    5.3298  -17.6935    0.0000 C   0  0
   13.4452  -19.0518    0.0000 C   0  0
   13.4591  -19.8777    0.0000 F   0  0
   14.1534  -18.6268    0.0000 F   0  0
   14.1583  -19.4645    0.0000 F   0  0
    4.9174  -18.4092    0.0000 O   0  0
    6.6961  -18.2287    0.0000 C   0  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
 13 14  2  0
 21 31  1  0
M  END

><pIC50 value against TTDC00088>
6.55909091793478

><pIC50 value against TTDC00132>
7.81247927916354

$$$$
