
  SciTegic01181116592D

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

><pIC50 value against TTDC00187>
5.76421912967244

><pIC50 value against TTDS00270>
7.45593195564972

$$$$

  SciTegic01091216402D

 23 25  0  0  0  0            999 V2000
   13.5017   -1.1653    0.0000 C   0  0
   14.1639   -1.6557    0.0000 N   0  0
   14.8350   -1.1776    0.0000 N   0  0
   14.5876   -0.3915    0.0000 C   0  0
   13.7637   -0.3839    0.0000 N   0  0
   14.9928    0.3295    0.0000 N   0  0
   15.8185    0.3391    0.0000 C   0  0
   16.2363   -0.3710    0.0000 C   0  0
   17.0613   -0.3618    0.0000 C   0  0
   17.4667    0.3586    0.0000 C   0  0
   17.0410    1.0713    0.0000 C   0  0
   16.2175    1.0585    0.0000 C   0  0
   17.4474    1.7924    0.0000 O   0  0
   17.0237    2.5012    0.0000 C   0  0
   18.2942    0.3674    0.0000 O   0  0
   18.6978    1.0878    0.0000 C   0  0
   14.1547   -2.4787    0.0000 C   0  0
   13.4341   -2.8843    0.0000 N   0  0
   13.4261   -3.7093    0.0000 C   0  0
   14.1379   -4.1296    0.0000 C   0  0
   14.8593   -3.7190    0.0000 C   0  0
   14.8637   -2.8953    0.0000 C   0  0
   12.7140   -1.4131    0.0000 N   0  0
  1  2  1  0
 11 12  2  0
 12  7  1  0
  4  6  1  0
 13 14  1  0
 11 13  1  0
  6  7  1  0
  2  3  1  0
 15 16  1  0
 10 15  1  0
  7  8  2  0
  3  4  2  0
 17 18  2  0
  8  9  1  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
  5  1  2  0
 21 22  2  0
 22 17  1  0
  2 17  1  0
 10 11  1  0
  1 23  1  0
M  END

><pIC50 value against TTDC00187>
7.17392519729917

><pIC50 value against TTDS00270>
8.04575749056067

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDC00187>
6.43179827593301

><pIC50 value against TTDS00270>
6.69897000433602

$$$$

  SciTegic01091216402D

 43 45  0  0  0  0            999 V2000
   10.1819  -15.7291    0.0000 C   0  0
   10.1807  -16.5565    0.0000 C   0  0
   10.8956  -16.9694    0.0000 C   0  0
   11.6120  -16.5560    0.0000 C   0  0
   11.6091  -15.7255    0.0000 C   0  0
   10.8938  -15.3164    0.0000 C   0  0
    9.4635  -15.3124    0.0000 N   0  0
    9.4653  -14.4864    0.0000 C   0  0
    8.7548  -14.0742    0.0000 C   0  0
    8.0380  -14.4833    0.0000 N   0  0
    8.0362  -15.3093    0.0000 C   0  0
    8.7513  -15.7261    0.0000 C   0  0
    7.3250  -14.0683    0.0000 C   0  0
   12.3271  -16.9674    0.0000 N   0  0
   13.0409  -16.5538    0.0000 C   0  0
   13.7527  -16.9656    0.0000 C   0  0
   14.4660  -16.5527    0.0000 C   0  0
   14.4652  -15.7268    0.0000 N   0  0
   13.7450  -15.3156    0.0000 C   0  0
   13.0347  -15.7309    0.0000 N   0  0
   15.1810  -16.9644    0.0000 N   0  0
   15.8950  -16.5511    0.0000 C   0  0
   16.6099  -16.9628    0.0000 O   0  0
   15.8941  -15.7261    0.0000 N   0  0
   16.6081  -15.3128    0.0000 C   0  0
   17.3224  -15.7271    0.0000 C   0  0
   18.0359  -15.3146    0.0000 C   0  0
   18.0355  -14.4887    0.0000 C   0  0
   17.3155  -14.0771    0.0000 C   0  0
   16.6049  -14.4921    0.0000 C   0  0
   18.7506  -15.7266    0.0000 O   0  0
   19.4649  -15.3137    0.0000 C   0  0
   15.8887  -14.0827    0.0000 Cl  0  0
   17.3218  -16.5521    0.0000 Cl  0  0
   15.1818  -17.7894    0.0000 C   0  0
    7.3279  -13.2433    0.0000 C   0  0
   17.3117  -13.2521    0.0000 O   0  0
   18.0243  -12.8363    0.0000 C   0  0
   13.7204  -12.5362    0.0000 P   0  0
   14.4349  -12.1237    0.0000 O   0  0
   13.0060  -12.1237    0.0000 O   0  0
   13.3038  -13.2488    0.0000 O   0  0
   14.1288  -13.2488    0.0000 O   0  0
  2  3  1  0
 18 19  1  0
  5  6  2  0
 19 20  2  0
 20 15  1  0
  7 12  1  0
 17 21  1  0
  8  9  1  0
 21 22  1  0
  9 10  1  0
 22 23  2  0
 10 11  1  0
 22 24  1  0
 11 12  1  0
 24 25  1  0
  1  7  1  0
 25 26  2  0
  6  1  1  0
 26 27  1  0
 10 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
  4 14  1  0
 29 30  2  0
 30 25  1  0
  1  2  2  0
 27 31  1  0
 14 15  1  0
 31 32  1  0
  3  4  2  0
 30 33  1  0
 15 16  2  0
 26 34  1  0
 21 35  1  0
 16 17  1  0
 13 36  1  0
  4  5  1  0
 29 37  1  0
 17 18  2  0
 37 38  1  0
 39 41  1  0
 39 40  2  0
 39 42  1  0
 39 43  1  0
M  END

><pIC50 value against TTDC00187>
5.54030602352203

><pIC50 value against TTDS00270>
6.1249387366083

$$$$

          11290713132D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    2.8985   -3.5416    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8974   -4.3690    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6122   -4.7819    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3286   -4.3685    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3258   -3.5380    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6104   -3.1289    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1826   -4.7809    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4615   -5.1896    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7436   -5.5962    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0356   -5.1739    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6817   -5.5797    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.6890   -6.4056    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0271   -6.8239    0.0000 N   0  0  0  0  0  0           0  0  0
    0.7415   -6.4155    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4064   -6.8131    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0438   -4.7799    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0450   -5.6049    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7576   -4.3663    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4727   -4.7777    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4693   -5.6011    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1836   -6.0124    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8984   -5.5987    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8944   -4.7694    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1796   -4.3619    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1845   -6.8374    0.0000 C   0  0  3  0  0  0           0  0  0
    7.1791   -7.6583    0.0000 F   0  0  0  0  0  0           0  0  0
    8.0095   -6.8396    0.0000 F   0  0  0  0  0  0           0  0  0
    6.3595   -6.8392    0.0000 F   0  0  0  0  0  0           0  0  0
    7.1740   -3.5369    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8859   -3.1258    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8824   -2.3044    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1669   -1.8929    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4534   -2.3090    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4554   -3.1366    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0387   -3.1228    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5956   -1.8898    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3113   -2.3002    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5932   -1.0648    0.0000 C   0  0  0  0  0  0           0  0  0
  8  9  1  0     0  0
 18 19  1  0     0  0
  4  5  1  0     0  0
 19 20  2  0     0  0
  9 10  2  0     0  0
 20 21  1  0     0  0
  2  3  1  0     0  0
 21 22  2  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
 11 12  2  0     0  0
 21 25  1  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  1  0     0  0
 25 27  1  0     0  0
  1  2  2  0     0  0
 25 28  1  0     0  0
 13 14  2  0     0  0
 24 29  1  0     0  0
 29 30  1  0     0  0
 14  9  1  0     0  0
  2  7  1  0     0  0
 12 15  1  0     0  0
  3  4  2  0     0  0
  4 16  1  0     0  0
 29 34  1  0     0  0
 30 31  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
  7  8  3  0     0  0
  5 35  1  0     0  0
 16 17  2  0     0  0
 31 36  1  6     0  0
 36 37  1  0     0  0
 16 18  1  0     0  0
 36 38  1  0     0  0
M  END

><pIC50 value against TTDC00187>
6.25963731050576

><pIC50 value against TTDS00270>
5.55284196865778

$$$$

  SciTegic01091216402D

 26 29  0  0  0  0            999 V2000
   -4.1102  -20.7667    0.0000 C   0  0
   -3.4481  -21.2572    0.0000 N   0  0
   -2.7769  -20.7791    0.0000 N   0  0
   -3.0242  -19.9929    0.0000 C   0  0
   -3.8483  -19.9853    0.0000 N   0  0
   -2.6191  -19.2720    0.0000 N   0  0
   -1.7934  -19.2624    0.0000 C   0  0
   -1.3755  -19.9724    0.0000 C   0  0
   -0.5505  -19.9632    0.0000 C   0  0
   -0.1452  -19.2428    0.0000 C   0  0
   -0.5708  -18.5302    0.0000 C   0  0
   -1.3944  -18.5429    0.0000 C   0  0
   -3.4572  -22.0802    0.0000 C   0  0
   -4.1778  -22.4857    0.0000 N   0  0
   -4.1858  -23.3107    0.0000 C   0  0
   -3.4740  -23.7311    0.0000 C   0  0
   -2.7526  -23.3204    0.0000 C   0  0
   -2.7481  -22.4969    0.0000 C   0  0
   -4.8979  -21.0145    0.0000 N   0  0
   -0.1330  -20.6713    0.0000 N   0  0
   -0.5401  -21.3908    0.0000 C   0  0
   -0.1228  -22.0992    0.0000 C   0  0
    0.7032  -22.0943    0.0000 O   0  0
    1.1103  -21.3747    0.0000 C   0  0
    0.6913  -20.6601    0.0000 C   0  0
   -1.8189  -17.8347    0.0000 F   0  0
  4  6  1  0
 13 14  2  0
  6  7  1  0
 14 15  1  0
  2  3  1  0
 15 16  2  0
  7  8  2  0
 16 17  1  0
  3  4  2  0
 17 18  2  0
 18 13  1  0
  2 13  1  0
  8  9  1  0
  1 19  1  0
 20 21  1  0
  4  5  1  0
  9 10  2  0
  5  1  2  0
 10 11  1  0
  1  2  1  0
 11 12  2  0
 20 25  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
  9 20  1  0
 12  7  1  0
 12 26  1  0
M  END

><pIC50 value against TTDC00187>
6.22914798835786

><pIC50 value against TTDS00270>
7.43179827593301

$$$$

  CDK    9/16/09,9:55

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

><pIC50 value against TTDC00187>
5.44369749923271

><pIC50 value against TTDS00270>
5.21467016498923

$$$$

          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 TTDC00187>
8.32790214206428

><pIC50 value against TTDS00270>
7.63827216398241

$$$$

  SciTegic01161211242D

 26 30  0  0  0  0            999 V2000
    9.3934   -6.0712    0.0000 C   0  0
    9.1744   -5.2707    0.0000 C   0  0
    8.4582   -4.8584    0.0000 N   0  0
    7.4671   -6.5971    0.0000 C   0  0
    6.7569   -7.0143    0.0000 C   0  0
    6.7630   -7.8397    0.0000 C   0  0
    7.4853   -8.2459    0.0000 N   0  0
    8.1847   -7.0052    0.0000 C   0  0
    8.1965   -7.8239    0.0000 C   0  0
    8.9787   -8.0657    0.0000 N   0  0
    9.4504   -7.3965    0.0000 C   0  0
    8.9596   -6.7412    0.0000 C   0  0
    9.8292   -4.7648    0.0000 O   0  0
   10.1043   -6.4813    0.0000 C   0  0
   10.1018   -7.3032    0.0000 C   0  0
   10.8120   -7.7132    0.0000 C   0  0
   11.5237   -7.3025    0.0000 C   0  0
   11.5207   -6.4775    0.0000 C   0  0
   10.8100   -6.0711    0.0000 C   0  0
   12.2409   -7.7150    0.0000 O   0  0
    7.2474   -5.8000    0.0000 C   0  0
    7.6576   -5.0773    0.0000 C   0  0
    7.2369   -4.3629    0.0000 C   0  0
    6.4062   -4.3699    0.0000 C   0  0
    5.9979   -5.0974    0.0000 C   0  0
    6.4210   -5.8089    0.0000 C   0  0
 11 12  2  0
 12  8  1  0
  4  5  1  0
  2 13  2  0
 12  1  1  0
  1 14  1  0
  5  6  2  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  9  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
 17 20  1  0
  3 22  1  0
 21 22  2  0
  8  4  2  0
 22 23  1  0
  4 21  1  0
 23 24  2  0
  9 10  1  0
 24 25  1  0
 10 11  1  0
 25 26  2  0
 26 21  1  0
M  END

><pIC50 value against TTDC00187>
12

><pIC50 value against TTDS00270>
6.72124639904717

$$$$

  CDK    9/16/09,9:55

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

><pIC50 value against TTDC00187>
5.88605664769316

><pIC50 value against TTDS00270>
5.2839966563652

$$$$
