
  SciTegic07061118172D

 30 33  0  0  0  0            999 V2000
   15.1319   -0.0333    0.0000 C   0  0
   15.1307   -0.8607    0.0000 C   0  0
   15.8456   -1.2735    0.0000 C   0  0
   16.5620   -0.8602    0.0000 C   0  0
   16.5591   -0.0297    0.0000 C   0  0
   15.8438    0.3795    0.0000 C   0  0
   14.4159   -1.2726    0.0000 O   0  0
   15.8454   -2.0985    0.0000 O   0  0
   17.2771   -1.2716    0.0000 O   0  0
   17.2784   -2.0966    0.0000 C   0  0
   15.1308   -2.5109    0.0000 C   0  0
   13.7018   -0.8595    0.0000 C   0  0
   15.8413    1.2045    0.0000 N   0  0
   16.5545    1.6191    0.0000 C   0  0
   17.2681    1.2063    0.0000 N   0  0
   17.9808    1.6203    0.0000 C   0  0
   17.9788    2.4462    0.0000 C   0  0
   17.2581    2.8563    0.0000 C   0  0
   16.5483    2.4400    0.0000 N   0  0
   18.6963    1.2096    0.0000 N   0  0
   19.4098    1.6239    0.0000 C   0  0
   20.1231    1.2095    0.0000 C   0  0
   20.1139    2.8595    0.0000 N   0  0
   19.4039    2.4436    0.0000 C   0  0
   20.8344    2.4490    0.0000 C   0  0
   20.8349    1.6268    0.0000 C   0  0
   21.5460    1.2179    0.0000 C   0  0
   22.2572    1.6301    0.0000 C   0  0
   22.2527    2.4554    0.0000 C   0  0
   21.5410    2.8606    0.0000 C   0  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  3  8  1  0
 16 17  2  0
 17 18  1  0
  4  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 21 22  2  0
 22 26  1  0
  8 11  1  0
 25 23  1  0
  5  6  2  0
 23 24  2  0
 24 21  1  0
  7 12  1  0
  6  1  1  0
 25 26  1  0
  6 13  1  0
 26 27  2  0
  1  2  2  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  2  7  1  0
 29 30  1  0
 30 25  2  0
M  END

><pIC50 value against TTDC00088>
6.14813039927023

><pIC50 value against TTDC00110>
5.67571754470231

$$$$

  CDK    9/16/09,9:49

 33 36  0  0  0  0  0  0  0  0999 V2000
   14.5546    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5533   -0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2663   -0.5163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9856   -0.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9825    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2643    1.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8383   -0.5149    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   16.7004   -0.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4145   -0.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660   -0.4345    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.7174    0.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3043    0.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4976    0.7208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5380    0.0936    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0223    0.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8397    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3239    1.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9877    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1627    2.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6821    1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4711    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1444    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4802    0.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6290    1.9195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4493    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9334    2.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6013    3.2491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7801    3.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2909    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0883    3.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9086    3.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7554    4.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2416    3.0711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  3  4  2  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  2  0  0  0  0 
  6  1  1  0  0  0  0 
  2  7  1  0  0  0  0 
  4  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
 12 13  1  0  0  0  0 
 13  9  2  0  0  0  0 
 11 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  2  0  0  0  0 
 18 19  1  0  0  0  0 
 19 20  2  0  0  0  0 
 20 15  1  0  0  0  0 
 18 21  1  0  0  0  0 
 17 22  1  0  0  0  0 
 22 23  2  0  0  0  0 
 22 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 24 29  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  1  0  0  0  0 
 27 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 30 32  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.26760624017703

><pIC50 value against TTDC00110>
6.36653154442041

$$$$

  CDK    9/16/09,9:54

 33 38  0  0  0  0  0  0  0  0999 V2000
   14.3887  -17.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0779  -18.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5876  -18.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2042  -17.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7203  -17.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4097  -18.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0507  -19.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7536  -18.7478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5532  -17.9347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4188  -17.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6040  -18.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2324  -17.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0194  -19.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2919  -18.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6030  -19.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6402  -19.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3723  -20.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0581  -19.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0883  -17.2427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8909  -17.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1274  -16.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4709  -16.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8288  -16.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0374  -16.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9110  -16.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4583  -15.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7350  -14.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224  -13.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9989  -13.5392    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9864  -12.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6972  -12.2861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2630  -12.3079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4207  -12.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  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 
 13 14  2  0  0  0  0 
 31 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.20065945054642

><pIC50 value against TTDC00110>
5.13076828026902

$$$$

  CDK    9/16/09,9:54

 33 38  0  0  0  0  0  0  0  0999 V2000
   15.6724  -20.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3616  -20.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8713  -21.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4879  -19.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0040  -20.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6933  -21.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3343  -21.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0373  -21.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8369  -20.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024  -20.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8877  -21.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5160  -20.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3030  -21.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5756  -21.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8866  -21.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9239  -22.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6559  -23.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3418  -22.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3720  -19.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1745  -19.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4110  -19.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7546  -18.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1125  -19.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3211  -18.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1947  -18.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7420  -17.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0186  -17.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0060  -16.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2826  -16.2445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.2701  -15.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5466  -15.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9809  -14.9914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9683  -14.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  7  8  1  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  2  0  0  0  0 
  3  6  2  0  0  0  0 
 30 32  1  0  0  0  0 
 13 14  2  0  0  0  0 
 32 33  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.27572413039921

><pIC50 value against TTDC00110>
5.17392519729917

$$$$

  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 TTDC00088>
5.08618614761628

><pIC50 value against TTDC00110>
6.85387196432176

$$$$

          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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    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 TTDC00110>
6.98716277529483

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDC00088>
8.67162039656126

><pIC50 value against TTDC00110>
6.71331903064507

$$$$

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

><pIC50 value against TTDC00088>
5.46980030179692

><pIC50 value against TTDC00110>
6.23657200643706

$$$$

          05270816392D 1   1.00000     0.00000     0

 34 37  0     1  0            999 V2000
    0.8816   -8.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4618   -9.4205    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8757  -10.1374    0.0000 N   0  0  0  0  0  0           0  0  0
    1.7007  -10.1441    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1176   -9.4248    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7084   -8.7123    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1120  -10.8595    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9379  -10.8639    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4174  -11.5333    0.0000 S   0  0  0  0  0  0           0  0  0
    4.2046  -11.2813    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2090  -10.4553    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4246  -10.1951    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8691  -11.7636    0.0000 S   0  0  0  0  0  0           0  0  0
    5.5837  -11.3521    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.0084  -10.5211    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.8709  -11.3459    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8726  -10.5194    0.0000 N   0  0  3  0  0  0           0  0  0
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    8.4362  -10.5173    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5858  -10.1044    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2987  -10.5195    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7184  -10.1073    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3600   -9.4167    0.0000 Br  0  0  0  0  0  0           0  0  0
   12.0120  -10.1110    0.0000 N   0  0  0  0  0  0           0  0  0
   10.5858   -9.2826    0.0000 O   0  0  0  0  0  0           0  0  0
   11.2959  -11.3413    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7312  -12.5802    0.0000 O   0  0  0  0  0  0           0  0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  4  7  1  0     0  0
  7  8  1  0     0  0
  8  9  1  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12  8  2  0     0  0
 10 13  1  0     0  0
 13 14  1  0     0  0
 14 15  2  0     0  0
 15 16  1  0     0  0
 16 17  2  0     0  0
 17 18  1  0     0  0
 18 19  2  0     0  0
 19 14  1  0     0  0
 16 20  1  0     0  0
 20 21  1  0     0  0
 21 22  1  0     0  0
 21 26  1  0     0  0
 22 23  1  0     0  0
 23 24  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 24 27  1  0     0  0
 27 28  1  0     0  0
 17 29  1  0     0  0
  1  2  2  0     0  0
  2 30  1  0     0  0
  2  3  1  0     0  0
 28 31  1  0     0  0
  3  4  2  0     0  0
 27 32  2  0     0  0
  4  5  1  0     0  0
 28 33  1  6     0  0
 20 34  2  0     0  0
M  END

><pIC50 value against TTDC00088>
6.63827216398241

><pIC50 value against TTDC00110>
6.76955107862173

$$$$

  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
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   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
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   10.0007  -19.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    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 TTDC00110>
5.48148606012211

$$$$
