
  SciTegic01161211243D

 25 28  0  0  0  0            999 V2000
    3.4266  -13.4013    0.0000 C   0  0
    3.4254  -14.2289    0.0000 C   0  0
    4.1383  -14.6418    0.0000 C   0  0
    4.1363  -12.9885    0.0000 C   0  0
    4.8545  -13.3974    0.0000 C   0  0
    4.8556  -14.2247    0.0000 C   0  0
    5.5715  -14.6357    0.0000 N   0  0
    6.2868  -14.2204    0.0000 C   0  0
    6.2817  -13.3899    0.0000 N   0  0
    5.5653  -12.9827    0.0000 C   0  0
    7.0030  -14.6299    0.0000 S   0  0
    7.7158  -14.2143    0.0000 C   0  0
    8.4291  -14.6277    0.0000 C   0  0
    9.1413  -14.2129    0.0000 C   0  0
    9.1383  -13.3870    0.0000 C   0  0
    8.4170  -12.9777    0.0000 C   0  0
    7.7077  -13.3949    0.0000 C   0  0
    5.5606  -12.1577    0.0000 N   0  0
    6.2727  -11.7411    0.0000 C   0  0
    7.0294  -12.0741    0.0000 C   0  0
    7.5779  -11.4579    0.0000 C   0  0
    7.1614  -10.7458    0.0000 N   0  0
    6.3554  -10.9220    0.0000 N   0  0
    8.3989  -11.5395    0.0000 C   0  0
    9.8504  -12.9706    0.0000 Cl  0  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 15 25  1  0
M  END

><pIC50 value against TTDS00247>
6.69680394257951

><pIC50 value against TTDC00006>
8.22184874961636

$$$$

  SciTegic01161211263D

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

><pIC50 value against TTDS00247>
6.01772876696043

><pIC50 value against TTDC00006>
5.25963731050576

$$$$

  SciTegic01161211243D

 24 27  0  0  0  0            999 V2000
    3.2662   -0.0687    0.0000 C   0  0
    3.2649   -0.8962    0.0000 C   0  0
    3.9779   -1.3092    0.0000 C   0  0
    3.9759    0.3441    0.0000 C   0  0
    4.6941   -0.0647    0.0000 C   0  0
    4.6951   -0.8921    0.0000 C   0  0
    5.4110   -1.3030    0.0000 N   0  0
    6.1264   -0.8878    0.0000 C   0  0
    6.1213   -0.0573    0.0000 N   0  0
    5.4048    0.3499    0.0000 C   0  0
    6.8425   -1.2973    0.0000 N   0  0
    7.5552   -0.8817    0.0000 C   0  0
    8.2686   -1.2951    0.0000 C   0  0
    8.9808   -0.8802    0.0000 C   0  0
    8.9778   -0.0543    0.0000 C   0  0
    8.2565    0.3548    0.0000 C   0  0
    7.5473   -0.0623    0.0000 C   0  0
    5.4002    1.1749    0.0000 N   0  0
    6.1123    1.5914    0.0000 C   0  0
    6.8688    1.2585    0.0000 C   0  0
    7.4174    1.8747    0.0000 C   0  0
    7.0009    2.5869    0.0000 N   0  0
    6.1950    2.4107    0.0000 N   0  0
    8.2384    1.7930    0.0000 C   0  0
  2  3  1  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00247>
6.40560744962457

><pIC50 value against TTDC00006>
7.61978875828839

$$$$

  SciTegic01161211252D

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

><pIC50 value against TTDS00247>
6.50863830616573

><pIC50 value against TTDC00006>
7.18708664335714

$$$$

  SciTegic01161211243D

 25 28  0  0  0  0            999 V2000
   12.2128   -0.0045    0.0000 C   0  0
   12.2116   -0.8321    0.0000 C   0  0
   12.9245   -1.2451    0.0000 C   0  0
   12.9225    0.4082    0.0000 C   0  0
   13.6407   -0.0005    0.0000 C   0  0
   13.6418   -0.8280    0.0000 C   0  0
   14.3577   -1.2389    0.0000 N   0  0
   15.0730   -0.8237    0.0000 C   0  0
   15.0679    0.0069    0.0000 N   0  0
   14.3515    0.4141    0.0000 C   0  0
   15.7892   -1.2331    0.0000 N   0  0
   16.5020   -0.8176    0.0000 C   0  0
   17.2153   -1.2309    0.0000 C   0  0
   17.9275   -0.8161    0.0000 C   0  0
   17.9245    0.0098    0.0000 C   0  0
   17.2032    0.4191    0.0000 C   0  0
   16.4939    0.0019    0.0000 C   0  0
   14.3468    1.2391    0.0000 N   0  0
   15.0589    1.6556    0.0000 C   0  0
   15.8156    1.3227    0.0000 C   0  0
   16.3641    1.9389    0.0000 C   0  0
   15.9476    2.6511    0.0000 N   0  0
   15.1416    2.4749    0.0000 N   0  0
   17.1851    1.8573    0.0000 C   0  0
   15.7927   -2.0581    0.0000 C   0  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 11 25  1  0
M  END

><pIC50 value against TTDS00247>
5.97510403989252

><pIC50 value against TTDC00006>
7.76955107862173

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   10.2027  -15.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016  -16.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164  -16.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146  -15.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6300  -15.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6307  -16.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3460  -16.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0611  -16.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0563  -15.5686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3404  -15.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7736  -16.8041    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360  -14.3364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0483  -13.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8027  -14.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3515  -13.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9352  -12.9187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1292  -13.0947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1724  -13.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4855  -16.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1975  -16.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9090  -16.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9044  -15.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1824  -15.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4739  -15.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6158  -15.1386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3333  -15.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0447  -15.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3394  -16.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  2  0  0  0  0 
  3  6  2  0  0  0  0 
  6  7  1  0  0  0  0 
  1  2  2  0  0  0  0 
  7  8  2  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 13  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 11 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 19 20  2  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  2  0  0  0  0 
 22 23  1  0  0  0  0 
  8 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 19  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 25  1  0  0  0  0 
 10 12  1  0  0  0  0 
 25 26  1  0  0  0  0 
  5  6  1  0  0  0  0 
 26 27  1  0  0  0  0 
 12 13  1  0  0  0  0 
 26 28  2  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.90031935889075

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  SciTegic01161211243D

 27 30  0  0  0  0            999 V2000
    2.8034    1.1092    0.0000 C   0  0
    2.8021    0.2816    0.0000 C   0  0
    3.5151   -0.1313    0.0000 C   0  0
    3.5131    1.5219    0.0000 C   0  0
    4.2312    1.1132    0.0000 C   0  0
    4.2323    0.2858    0.0000 C   0  0
    4.9481   -0.1252    0.0000 N   0  0
    5.6636    0.2901    0.0000 C   0  0
    5.6585    1.1207    0.0000 N   0  0
    4.9420    1.5279    0.0000 C   0  0
    6.3797   -0.1193    0.0000 S   0  0
    4.9373    2.3528    0.0000 N   0  0
    5.6495    2.7693    0.0000 C   0  0
    6.4060    2.4364    0.0000 C   0  0
    6.9546    3.0527    0.0000 C   0  0
    6.5380    3.7648    0.0000 N   0  0
    5.7322    3.5886    0.0000 N   0  0
    6.3832   -0.9443    0.0000 C   0  0
    5.6689   -1.3589    0.0000 C   0  0
    5.6720   -2.1831    0.0000 C   0  0
    6.3888   -2.5934    0.0000 C   0  0
    7.1039   -2.1734    0.0000 C   0  0
    7.0971   -1.3505    0.0000 C   0  0
    6.3934   -3.4184    0.0000 N   0  0
    7.1101   -3.8268    0.0000 C   0  0
    7.1146   -4.6518    0.0000 C   0  0
    7.8223   -3.4104    0.0000 O   0  0
 12 13  1  0
 13 14  1  0
  3  6  2  0
  6  7  1  0
  1  2  2  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 11 18  1  0
  8  9  1  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
M  END

><pIC50 value against TTDS00247>
6.55752023093555

><pIC50 value against TTDC00006>
7.61978875828839

$$$$

  SciTegic01161211243D

 29 32  0  0  0  0            999 V2000
    8.9584  -19.7210    0.0000 C   0  0
    8.9570  -20.5486    0.0000 C   0  0
    9.6700  -20.9615    0.0000 C   0  0
    9.6680  -19.3083    0.0000 C   0  0
   10.3862  -19.7170    0.0000 C   0  0
   10.3872  -20.5444    0.0000 C   0  0
   11.1031  -20.9553    0.0000 N   0  0
   11.8184  -20.5401    0.0000 C   0  0
   11.8134  -19.7095    0.0000 N   0  0
   11.0969  -19.3023    0.0000 C   0  0
   12.5346  -20.9495    0.0000 S   0  0
   11.0922  -18.4774    0.0000 N   0  0
   11.8044  -18.0609    0.0000 C   0  0
   12.5609  -18.3938    0.0000 C   0  0
   13.1094  -17.7776    0.0000 C   0  0
   12.6930  -17.0655    0.0000 N   0  0
   11.8871  -17.2417    0.0000 N   0  0
   13.9304  -17.8592    0.0000 C   0  0
   12.5381  -21.7744    0.0000 C   0  0
   11.8238  -22.1890    0.0000 C   0  0
   11.8269  -23.0132    0.0000 C   0  0
   12.5436  -23.4235    0.0000 C   0  0
   13.2587  -23.0035    0.0000 C   0  0
   13.2520  -22.1806    0.0000 C   0  0
   12.5482  -24.2484    0.0000 N   0  0
   13.2650  -24.6568    0.0000 C   0  0
   13.2696  -25.4818    0.0000 C   0  0
   13.9771  -24.2404    0.0000 O   0  0
   12.5574  -25.8982    0.0000 C   0  0
  3  6  2  0
  6  7  1  0
  1  2  2  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 15 18  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
  8 11  1  0
 23 24  2  0
 24 19  1  0
  2  3  1  0
 22 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 26 28  2  0
 13 14  1  0
 27 29  1  0
M  END

><pIC50 value against TTDS00247>
6.14266750356873

><pIC50 value against TTDC00006>
9

$$$$

  Mrv0541 04051115152D          

 33 36  0  0  0  0            999 V2000
   -0.0454   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704   -1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3553   -2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4745   -5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -4.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251   -3.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607   -2.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    0.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    0.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    3.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    5.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4579   -0.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096   -0.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1253   -0.9397    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0197   -3.1455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -3.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -4.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6540   -5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -4.6528    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1758   -2.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    1.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.3702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.8452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  2  0  0  0  0
 16  4  1  0  0  0  0
 31  4  1  0  0  0  0
 32  4  1  0  0  0  0
  5  6  2  0  0  0  0
 25  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 23  7  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 30  1  0  0  0  0
 32 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
9.39794000867204

><pIC50 value against TTDC00006>
5.57954914089393

$$$$

  SciTegic01161211243D

 24 27  0  0  0  0            999 V2000
   -5.6297   -6.3935    0.0000 C   0  0
   -5.6310   -7.2210    0.0000 C   0  0
   -4.9180   -7.6340    0.0000 C   0  0
   -4.9200   -5.9807    0.0000 C   0  0
   -4.2019   -6.3895    0.0000 C   0  0
   -4.2009   -7.2169    0.0000 C   0  0
   -3.4849   -7.6278    0.0000 N   0  0
   -2.7696   -7.2126    0.0000 C   0  0
   -2.7747   -6.3821    0.0000 N   0  0
   -3.4912   -5.9749    0.0000 C   0  0
   -2.0534   -7.6221    0.0000 O   0  0
   -1.3407   -7.2065    0.0000 C   0  0
   -0.6273   -7.6199    0.0000 C   0  0
    0.0848   -7.2050    0.0000 C   0  0
    0.0818   -6.3791    0.0000 C   0  0
   -0.6394   -5.9699    0.0000 C   0  0
   -1.3487   -6.3870    0.0000 C   0  0
   -3.4958   -5.1499    0.0000 N   0  0
   -2.7837   -4.7334    0.0000 C   0  0
   -2.0271   -5.0663    0.0000 C   0  0
   -1.4786   -4.4501    0.0000 C   0  0
   -1.8950   -3.7379    0.0000 N   0  0
   -2.7010   -3.9141    0.0000 N   0  0
   -0.6576   -4.5317    0.0000 C   0  0
  2  3  1  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00247>
5.89008413697621

><pIC50 value against TTDC00006>
7.44369749923271

$$$$

  Mrv0541 04051115152D          

 26 30  0  0  0  0            999 V2000
   -0.0881    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1053   -0.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8282   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767   -1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1726    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738   -0.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5270   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -1.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2923   -0.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6194    0.3054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7946    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -0.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0558   -1.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2959    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0016    1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7938    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -0.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    0.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915   -0.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2355    0.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    0.9245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
 20  1  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
 21  3  2  0  0  0  0
  4  6  1  0  0  0  0
 23  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  5  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  2  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 16 12  1  0  0  0  0
 14 13  1  0  0  0  0
 21 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 26 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.60205999132796

><pIC50 value against TTDC00006>
8.39794000867204

$$$$

  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 TTDS00247>
5.21467016498923

><pIC50 value against TTDC00006>
5.95860731484178

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
    1.3752    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6607    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    2.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0896    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041    0.1838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186    1.4213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    1.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    1.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6620    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2330    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -0.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5186   -1.0537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8041   -1.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179   -2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -2.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5753   -3.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984   -1.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -1.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 16  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 20 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 22  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
7.09151498112135

><pIC50 value against TTDC00006>
7.23657200643706

$$$$

  CDK    9/16/09,9:55

 30 31  0  0  0  0  0  0  0  0999 V2000
    4.6999   -2.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319   -4.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130   -5.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110   -5.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237   -6.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5385   -5.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5447   -5.1548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175   -7.2119    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.2595   -4.7435    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340   -3.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1212   -3.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274   -2.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4146   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4002   -4.7304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -3.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8422   -2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5549   -2.6799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8484   -1.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9871   -2.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2681   -2.6560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -2.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8406   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8344   -3.4745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089   -2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -3.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -2.2251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  2  0  0  0  0 
 15 11  1  0  0  0  0 
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  1  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 23 25  2  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  1  0  0  0  0 
 13  1  2  0  0  0  0 
 24 27  1  1  0  0  0 
  7  2  1  0  0  0  0 
 26 28  1  0  0  0  0 
  1 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  2  3  2  0  0  0  0 
 28 30  2  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.39794000867204

><pIC50 value against TTDC00006>
5.69897000433602

$$$$

  SciTegic01161211243D

 30 34  0  0  0  0            999 V2000
   -4.4061    1.2467    0.0000 C   0  0
   -4.4074    0.4191    0.0000 C   0  0
   -3.6944    0.0062    0.0000 C   0  0
   -3.6964    1.6594    0.0000 C   0  0
   -2.9782    1.2507    0.0000 C   0  0
   -2.9772    0.4233    0.0000 C   0  0
   -2.2612    0.0123    0.0000 N   0  0
   -1.5459    0.4276    0.0000 C   0  0
   -1.5510    1.2582    0.0000 N   0  0
   -2.2675    1.6654    0.0000 C   0  0
   -0.8297    0.0181    0.0000 S   0  0
   -2.2721    2.4904    0.0000 N   0  0
   -1.5600    2.9068    0.0000 C   0  0
   -0.8034    2.5740    0.0000 C   0  0
   -0.2549    3.1902    0.0000 C   0  0
   -0.6713    3.9023    0.0000 N   0  0
   -1.4773    3.7261    0.0000 N   0  0
    0.5662    3.1085    0.0000 C   0  0
   -0.8262   -0.8068    0.0000 C   0  0
   -1.5405   -1.2214    0.0000 C   0  0
   -1.5374   -2.0456    0.0000 C   0  0
   -0.8207   -2.4559    0.0000 C   0  0
   -0.1056   -2.0360    0.0000 C   0  0
   -0.1123   -1.2131    0.0000 C   0  0
   -0.8161   -3.2809    0.0000 N   0  0
   -0.0993   -3.6893    0.0000 C   0  0
   -0.0947   -4.5143    0.0000 C   0  0
    0.6128   -3.2729    0.0000 O   0  0
   -0.4987   -5.2319    0.0000 C   0  0
    0.3263   -5.2274    0.0000 C   0  0
  6  7  1  0
  1  2  2  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 15 18  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
  8 11  1  0
 23 24  2  0
 24 19  1  0
  2  3  1  0
 22 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 26 28  2  0
 29 27  1  0
 30 29  1  0
 27 30  1  0
 13 14  1  0
  3  6  2  0
M  END

><pIC50 value against TTDS00247>
6.33629907461035

><pIC50 value against TTDC00006>
9

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   -5.8590  -17.9252    0.0000 C   0  0
   -5.8603  -18.7528    0.0000 C   0  0
   -5.1473  -19.1656    0.0000 N   0  0
   -4.4280  -18.7523    0.0000 C   0  0
   -4.4312  -17.9212    0.0000 N   0  0
   -5.1493  -17.5123    0.0000 C   0  0
   -3.7131  -19.1641    0.0000 N   0  0
   -2.9991  -18.7509    0.0000 C   0  0
   -2.2867  -19.1677    0.0000 C   0  0
   -1.5730  -18.7552    0.0000 C   0  0
   -1.5733  -17.9294    0.0000 C   0  0
   -2.2931  -17.5177    0.0000 C   0  0
   -3.0038  -17.9325    0.0000 C   0  0
   -5.1532  -16.6874    0.0000 C   0  0
   -4.4866  -16.1987    0.0000 S   0  0
   -4.7450  -15.4150    0.0000 C   0  0
   -5.5702  -15.4192    0.0000 N   0  0
   -5.8214  -16.2050    0.0000 C   0  0
   -6.5403  -16.6098    0.0000 C   0  0
   -4.2632  -14.7453    0.0000 N   0  0
   -0.8598  -17.5153    0.0000 N   0  0
   -0.1477  -17.9287    0.0000 C   0  0
    0.5636  -17.5182    0.0000 C   0  0
    0.5661  -16.6927    0.0000 O   0  0
   -0.1492  -16.2797    0.0000 C   0  0
   -0.8668  -16.6920    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 14  2  0
  8  9  2  0
 18 19  1  0
  4  5  1  0
 16 20  1  0
  9 10  1  0
 11 21  1  0
 21 22  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDS00247>
6.08618614761628

><pIC50 value against TTDC00006>
8.09691001300806

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00247>
6.52287874528034

><pIC50 value against TTDC00006>
5.56863623584101

$$$$

  SciTegic01161211273D

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

><pIC50 value against TTDS00247>
5.82390874094432

><pIC50 value against TTDC00006>
5.09691001300806

$$$$

  CDK    9/16/09,10:6

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.3764  -14.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3776  -15.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628  -15.9194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463  -15.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492  -14.6755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646  -14.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670  -13.4414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538  -13.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988  -13.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514  -12.7434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632  -12.0301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696  -12.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722  -12.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312  -15.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4826  -15.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1977  -15.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1943  -16.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086  -17.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234  -16.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195  -15.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046  -15.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0911  -15.9201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051  -15.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5178  -15.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227  -16.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8087  -17.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0898  -16.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390  -17.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  4 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  2  0  0  0  0 
  3  4  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 16 17  2  0  0  0  0 
  8  9  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 21  2  0  0  0  0 
 21 16  1  0  0  0  0 
 22 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
  9 10  2  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12  8  2  0  0  0  0 
  6  1  1  0  0  0  0 
 22 27  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  1  0  0  0  0 
  2 22  1  0  0  0  0 
 10 13  1  0  0  0  0 
 25 28  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7.69897000433602

><pIC50 value against TTDC00006>
7.85387196432176

$$$$

  CDK    9/16/09,9:55

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.9407   -4.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7932   -4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -4.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245   -4.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -3.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5063   -3.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9396   -4.7799    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -2.3039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0798   -3.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3655   -3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371   -3.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6565   -4.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674   -4.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832   -4.7738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -5.6029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6523   -2.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3672   -1.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9382   -1.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2277   -4.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882   -4.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -4.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -4.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6302   -4.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -3.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -4.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9360   -5.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5210   -5.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7147   -5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7567   -4.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0949   -4.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
  4  5  2  0  0  0  0 
 14 17  1  0  0  0  0 
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 13  1  2  0  0  0  0 
  7  2  1  0  0  0  0 
  1 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 29  2  0  0  0  0 
 29 30  1  0  0  0  0 
 30 25  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 31  1  0  0  0  0 
 15 11  1  0  0  0  0 
 31 32  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
7

><pIC50 value against TTDC00006>
5.52287874528034

$$$$

  SciTegic02211115552D

 20 23  0  0  0  0            999 V2000
   11.4048   -2.3045    0.0000 C   0  0
   11.4036   -3.1305    0.0000 C   0  0
   12.1173   -3.5427    0.0000 C   0  0
   12.1155   -1.8924    0.0000 N   0  0
   12.8297   -2.3009    0.0000 C   0  0
   12.8300   -3.1305    0.0000 C   0  0
   13.6191   -3.3867    0.0000 N   0  0
   14.1067   -2.7153    0.0000 N   0  0
   13.6187   -2.0443    0.0000 C   0  0
   13.8743   -1.2648    0.0000 C   0  0
   14.6575   -1.0099    0.0000 N   0  0
   13.3900   -0.5986    0.0000 C   0  0
   13.8738    0.0680    0.0000 C   0  0
   14.6601   -0.1879    0.0000 C   0  0
   15.2727    0.3647    0.0000 C   0  0
   15.1002    1.1730    0.0000 C   0  0
   14.3096    1.4192    0.0000 C   0  0
   13.6931    0.8743    0.0000 C   0  0
   15.7087    1.7281    0.0000 O   0  0
   16.4937    1.4787    0.0000 C   0  0
 10 11  1  0
  4  1  1  0
  5  6  1  0
 11 14  1  0
 13 12  1  0
 12 10  2  0
  9 10  1  0
  2  3  1  0
  3  6  2  0
 13 14  2  0
  1  2  2  0
 14 15  1  0
  5  4  2  0
 15 16  2  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
 18 13  1  0
  8  9  2  0
 16 19  1  0
  9  5  1  0
 19 20  1  0
M  END

><pIC50 value against TTDS00247>
5.88272870434424

><pIC50 value against TTDC00006>
6.72124639904717

$$$$

  SciTegic01161211243D

 30 34  0  0  0  0            999 V2000
   10.4253    0.9717    0.0000 C   0  0
   10.4241    0.1441    0.0000 C   0  0
   11.1370   -0.2688    0.0000 C   0  0
   11.1350    1.3844    0.0000 C   0  0
   11.8532    0.9757    0.0000 C   0  0
   11.8543    0.1483    0.0000 C   0  0
   12.5702   -0.2627    0.0000 N   0  0
   13.2855    0.1526    0.0000 C   0  0
   13.2804    0.9832    0.0000 N   0  0
   12.5640    1.3904    0.0000 C   0  0
   14.0017   -0.2568    0.0000 S   0  0
   12.5593    2.2154    0.0000 N   0  0
   13.2714    2.6318    0.0000 C   0  0
   14.0281    2.2990    0.0000 C   0  0
   14.5766    2.9152    0.0000 C   0  0
   14.1601    3.6273    0.0000 N   0  0
   13.3541    3.4511    0.0000 N   0  0
   14.0052   -1.0818    0.0000 C   0  0
   13.2909   -1.4964    0.0000 C   0  0
   13.2941   -2.3206    0.0000 C   0  0
   14.0108   -2.7309    0.0000 C   0  0
   14.7258   -2.3110    0.0000 C   0  0
   14.7192   -1.4881    0.0000 C   0  0
   14.0153   -3.5559    0.0000 N   0  0
   14.7321   -3.9643    0.0000 C   0  0
   14.7367   -4.7893    0.0000 C   0  0
   15.4442   -3.5479    0.0000 O   0  0
   15.3950    2.8340    0.0000 C   0  0
   16.0651    2.3529    0.0000 C   0  0
   16.1468    3.1739    0.0000 C   0  0
  6  7  1  0
  1  2  2  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 11 18  1  0
  8  9  1  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 24 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  2  0
 29 28  1  0
 30 29  1  0
 28 30  1  0
 12 13  1  0
 13 14  1  0
  3  6  2  0
 15 28  1  0
M  END

><pIC50 value against TTDS00247>
5.76070052087311

><pIC50 value against TTDC00006>
9

$$$$

  CDK    9/16/09,9:55

 36 38  0  0  0  0  0  0  0  0999 V2000
   13.8070   -4.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6589   -4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6577   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3721   -5.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0881   -4.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0852   -4.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3703   -3.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8027   -5.3682    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.3678   -2.8937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9447   -3.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2309   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5168   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034   -4.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5223   -5.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2328   -4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9481   -5.3620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5254   -6.1907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5181   -2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2326   -2.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -2.4775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0944   -5.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3790   -4.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6663   -5.3752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9510   -4.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2383   -5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9481   -4.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5229   -4.9703    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8027   -4.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122   -5.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9393   -4.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8047   -3.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0854   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3651   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686   -4.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0886   -4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6501   -3.3143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  9  1  0  0  0  0 
  2 10  1  0  0  0  0 
 18 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 12 18  1  0  0  0  0 
  5  6  1  0  0  0  0 
  1 21  1  0  0  0  0 
 10 11  1  0  0  0  0 
 21 22  2  0  0  0  0 
  3  4  1  0  0  0  0 
 22 23  1  0  0  0  0 
 11 12  2  0  0  0  0 
 23 24  1  0  0  0  0 
  6  7  2  0  0  0  0 
 24 25  1  0  0  0  0 
 12 13  1  0  0  0  0 
 24 26  2  0  0  0  0 
 13  1  2  0  0  0  0 
 25 27  1  0  0  0  0 
  7  2  1  0  0  0  0 
 27 28  1  0  0  0  0 
  1 14  1  0  0  0  0 
 27 29  2  0  0  0  0 
  2  3  2  0  0  0  0 
 27 30  2  0  0  0  0 
 14 15  2  0  0  0  0 
 28 31  2  0  0  0  0 
 15 11  1  0  0  0  0 
 31 32  1  0  0  0  0 
  5  8  1  0  0  0  0 
 32 33  2  0  0  0  0 
 15 16  1  0  0  0  0 
 33 34  1  0  0  0  0 
  4  5  2  0  0  0  0 
 34 35  2  0  0  0  0 
 35 28  1  0  0  0  0 
 14 17  1  0  0  0  0 
 33 36  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDC00006>
5.39794000867204

$$$$

  SciTegic12131016252D

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

><pIC50 value against TTDS00247>
5.24033215531037

><pIC50 value against TTDC00006>
6.23210238398191

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00247>
6.72124639904717

><pIC50 value against TTDC00006>
6.79588001734407

$$$$

  CDK    9/16/09,10:6

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.9944   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9932   -5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -4.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224   -5.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -6.0574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -5.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466   -4.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1292   -4.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -3.5795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2798   -4.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796   -3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2784   -6.0643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357   -5.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1505   -6.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646   -5.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794   -6.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2901   -5.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -6.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0077   -6.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -7.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5748   -6.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337   -3.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -3.4008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0976   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6024   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8219   -2.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9225   -2.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7240   -7.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4366   -6.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3459   -3.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1709   -3.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9445   -4.1421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5943   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1876   -4.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6104   -5.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361   -5.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8374   -4.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4123   -4.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -6.2638    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0  0  0  0 
 10  5  1  0  0  0  0 
 18 23  1  0  0  0  0 
 19 20  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 
 10 11  1  0  0  0  0 
 11 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
  2  3  1  0  0  0  0 
  1 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 12 13  1  0  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 27 28  1  0  0  0  0 
 28 24  2  0  0  0  0 
  3  6  2  0  0  0  0 
 26 29  1  0  0  0  0 
  2 14  1  0  0  0  0 
 21 30  1  0  0  0  0 
  6  7  1  0  0  0  0 
 30 31  1  0  0  0  0 
 14 15  1  0  0  0  0 
 29 32  1  0  0  0  0 
  1  2  2  0  0  0  0 
 32 33  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 34  2  0  0  0  0 
  7  8  2  0  0  0  0 
 33 35  1  0  0  0  0 
 16 17  1  0  0  0  0 
 35 36  2  0  0  0  0 
  5  4  2  0  0  0  0 
 36 37  1  0  0  0  0 
 17 18  1  0  0  0  0 
 37 38  2  0  0  0  0 
 18 19  1  0  0  0  0 
 38 39  1  0  0  0  0 
  8  9  1  0  0  0  0 
 39 40  2  0  0  0  0 
 40 35  1  0  0  0  0 
  4  1  1  0  0  0  0 
 37 41  1  0  0  0  0 
M  END

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDC00006>
9

$$$$

  Mrv0541 04051115152D          

 29 31  0  0  0  0            999 V2000
   -0.7359    2.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3765   -2.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6315   -2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175   -2.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031    0.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5695   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5644    1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794   -1.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7039   -0.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    0.6524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6182    0.9299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2405    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -3.7988    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0472    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.3424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    2.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  0  0  0  0
  2  3  2  0  0  0  0
  6  2  1  0  0  0  0
 14  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 12  8  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  2  0  0  0  0
 16 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 23 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END

><pIC50 value against TTDS00247>
6.81587664576033

><pIC50 value against TTDC00006>
5.73589084369419

$$$$

  SciTegic01161211243D

 29 32  0  0  0  0            999 V2000
    3.8986   -8.7902    0.0000 C   0  0
    3.8973   -9.6178    0.0000 C   0  0
    4.6102  -10.0307    0.0000 C   0  0
    4.6083   -8.3775    0.0000 C   0  0
    5.3264   -8.7862    0.0000 C   0  0
    5.3274   -9.6136    0.0000 C   0  0
    6.0433  -10.0245    0.0000 N   0  0
    6.7586   -9.6093    0.0000 C   0  0
    6.7536   -8.7788    0.0000 N   0  0
    6.0371   -8.3716    0.0000 C   0  0
    7.4748  -10.0187    0.0000 S   0  0
    6.0325   -7.5466    0.0000 N   0  0
    6.7445   -7.1302    0.0000 C   0  0
    7.5011   -7.4630    0.0000 C   0  0
    8.0496   -6.8468    0.0000 C   0  0
    7.6332   -6.1347    0.0000 N   0  0
    6.8273   -6.3110    0.0000 N   0  0
    8.8706   -6.9285    0.0000 C   0  0
    7.4783  -10.8437    0.0000 C   0  0
    6.7640  -11.2582    0.0000 C   0  0
    6.7671  -12.0824    0.0000 C   0  0
    7.4838  -12.4927    0.0000 C   0  0
    8.1989  -12.0727    0.0000 C   0  0
    8.1922  -11.2499    0.0000 C   0  0
    7.4884  -13.3176    0.0000 N   0  0
    6.7763  -13.7340    0.0000 S   0  0
    6.0587  -14.1387    0.0000 C   0  0
    7.1872  -14.4493    0.0000 O   0  0
    6.3644  -13.0192    0.0000 O   0  0
  3  6  2  0
  6  7  1  0
  1  2  2  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 15 18  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
  8 11  1  0
 23 24  2  0
 24 19  1  0
  2  3  1  0
 22 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 26 28  2  0
 13 14  1  0
 26 29  2  0
M  END

><pIC50 value against TTDS00247>
6.16685288808721

><pIC50 value against TTDC00006>
8.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00247>
9.08092190762393

><pIC50 value against TTDC00006>
9.22184874961636

$$$$

  SciTegic01161211243D

 23 26  0  0  0  0            999 V2000
    5.3474    0.0000    0.0000 C   0  0
    5.3460   -0.8276    0.0000 C   0  0
    6.0591   -1.2405    0.0000 C   0  0
    6.0571    0.4128    0.0000 C   0  0
    6.7752    0.0041    0.0000 C   0  0
    6.7763   -0.8234    0.0000 C   0  0
    7.4922   -1.2343    0.0000 N   0  0
    8.2077   -0.8191    0.0000 C   0  0
    8.2026    0.0114    0.0000 N   0  0
    7.4860    0.4187    0.0000 C   0  0
    7.4814    1.2437    0.0000 N   0  0
    8.1936    1.6603    0.0000 C   0  0
    8.9460    1.3292    0.0000 C   0  0
    9.4946    1.9454    0.0000 C   0  0
    9.0780    2.6576    0.0000 N   0  0
    8.2720    2.4813    0.0000 N   0  0
   10.3155    1.8638    0.0000 C   0  0
    8.9226   -1.2284    0.0000 C   0  0
    8.9247   -2.0545    0.0000 C   0  0
    9.6401   -2.4638    0.0000 C   0  0
   10.3538   -2.0484    0.0000 N   0  0
   10.3477   -1.2191    0.0000 C   0  0
    9.6316   -0.8134    0.0000 C   0  0
 10 11  1  0
  2  3  1  0
 11 12  1  0
 12 13  1  0
  5  6  1  0
  3  6  2  0
  6  7  1  0
  1  2  2  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 12  2  0
  7  8  2  0
 14 17  1  0
  5  4  2  0
  8  9  1  0
 18 19  2  0
  4  1  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  8 18  1  0
M  END

><pIC50 value against TTDS00247>
6.74232142513082

><pIC50 value against TTDC00006>
7.09151498112135

$$$$

  SciTegic01161211243D

 28 31  0  0  0  0            999 V2000
   11.1815    0.4812    0.0000 C   0  0
   11.1803   -0.3463    0.0000 C   0  0
   11.8932   -0.7592    0.0000 C   0  0
   11.8912    0.8941    0.0000 C   0  0
   12.6093    0.4853    0.0000 C   0  0
   12.6104   -0.3421    0.0000 C   0  0
   13.3263   -0.7530    0.0000 N   0  0
   14.0416   -0.3378    0.0000 C   0  0
   14.0366    0.4927    0.0000 N   0  0
   13.3202    0.8999    0.0000 C   0  0
   14.7578   -0.7473    0.0000 S   0  0
   14.7720   -1.5756    0.0000 C   0  0
   14.0662   -2.0016    0.0000 C   0  0
   14.0866   -2.8256    0.0000 C   0  0
   14.8118   -3.2207    0.0000 C   0  0
   15.5179   -2.7858    0.0000 C   0  0
   15.4939   -1.9633    0.0000 C   0  0
   13.3154    1.7249    0.0000 N   0  0
   14.0275    2.1414    0.0000 C   0  0
   14.7842    1.8085    0.0000 C   0  0
   15.3328    2.4247    0.0000 C   0  0
   14.9162    3.1369    0.0000 N   0  0
   14.1103    2.9607    0.0000 N   0  0
   16.1537    2.3431    0.0000 C   0  0
   14.8338   -4.0454    0.0000 O   0  0
   14.1306   -4.4768    0.0000 C   0  0
   13.3826   -3.2557    0.0000 O   0  0
   12.6582   -2.8610    0.0000 C   0  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
  2  3  1  0
 15 25  1  0
 11 12  1  0
 25 26  1  0
  5  6  1  0
 14 27  1  0
 12 13  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00247>
5.66154350639539

><pIC50 value against TTDC00006>
7.76955107862173

$$$$

  SciTegic06011109532D

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

><pIC50 value against TTDS00247>
8.31966448658544

><pIC50 value against TTDC00006>
9

$$$$

  SciTegic01161211243D

 29 32  0  0  0  0            999 V2000
    2.1617  -19.5155    0.0000 C   0  0
    2.1605  -20.3431    0.0000 C   0  0
    2.8734  -20.7560    0.0000 C   0  0
    2.8714  -19.1027    0.0000 C   0  0
    3.5896  -19.5115    0.0000 C   0  0
    3.5907  -20.3389    0.0000 C   0  0
    4.3065  -20.7499    0.0000 N   0  0
    5.0219  -20.3346    0.0000 C   0  0
    5.0168  -19.5040    0.0000 N   0  0
    4.3004  -19.0968    0.0000 C   0  0
    5.7381  -20.7440    0.0000 S   0  0
    4.2957  -18.2718    0.0000 N   0  0
    5.0078  -17.8554    0.0000 C   0  0
    5.7645  -18.1882    0.0000 C   0  0
    6.3130  -17.5720    0.0000 C   0  0
    5.8965  -16.8599    0.0000 N   0  0
    5.0905  -17.0361    0.0000 N   0  0
    7.1339  -17.6536    0.0000 C   0  0
    5.7416  -21.5690    0.0000 C   0  0
    5.0273  -21.9836    0.0000 C   0  0
    5.0304  -22.8078    0.0000 C   0  0
    5.7472  -23.2181    0.0000 C   0  0
    6.4622  -22.7981    0.0000 C   0  0
    6.4556  -21.9752    0.0000 C   0  0
    5.7517  -24.0431    0.0000 N   0  0
    5.0396  -24.4595    0.0000 C   0  0
    6.4684  -24.4515    0.0000 C   0  0
    6.4731  -25.2765    0.0000 C   0  0
    7.1806  -24.0351    0.0000 O   0  0
  3  6  2  0
  6  7  1  0
  1  2  2  0
  7  8  2  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  5  4  2  0
 15 18  1  0
  8  9  1  0
 11 19  1  0
  4  1  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
  8 11  1  0
 23 24  2  0
 24 19  1  0
  2  3  1  0
 22 25  1  0
 10 12  1  0
 25 26  1  0
  5  6  1  0
 25 27  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
 27 29  2  0
M  END

><pIC50 value against TTDS00247>
6.09908693226233

><pIC50 value against TTDC00006>
9

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00247>
5.52287874528034

><pIC50 value against TTDC00006>
5.22184874961636

$$$$

          11280715542D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.4792    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1542   -0.1500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8792   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2667    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875    0.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -3.1167    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1542    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542    0.7625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6042   -4.5292    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6500   -0.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6292   -2.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8667    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -0.7625    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0042   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -2.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2250   -4.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2500   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0250   -1.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2125   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5667   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7 12  1  0     0  0
  8  6  1  0     0  0
  9 13  1  0     0  0
 10 19  1  0     0  0
 11  4  1  0     0  0
 12 18  1  0     0  0
 13  6  2  0     0  0
 14  2  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17 22  1  0     0  0
 18 23  2  0     0  0
 19 16  1  0     0  0
 20 15  1  0     0  0
 21 11  1  0     0  0
 22 21  2  0     0  0
 23 21  1  0     0  0
 24 10  1  0     0  0
 25 14  1  0     0  0
 26 14  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 27  1  0     0  0
  5  8  2  0     0  0
  4  9  2  0     0  0
 29 28  1  0     0  0
 17 12  2  0     0  0
 20 10  1  0     0  0
M  END

><pIC50 value against TTDS00247>
6.14874165128093

><pIC50 value against TTDC00006>
7.32790214206428

$$$$

  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 TTDS00247>
6.52287874528034

><pIC50 value against TTDC00006>
5.60554831917378

$$$$

  SciTegic07111214002D

 27 27  0  0  0  0            999 V2000
    0.6861    1.0084    0.0000 C   0  0
    0.6849    0.1810    0.0000 C   0  0
    1.3997   -0.2319    0.0000 N   0  0
    2.1162    0.1815    0.0000 C   0  0
    2.1133    1.0120    0.0000 C   0  0
    1.3979    1.4211    0.0000 C   0  0
    2.8313   -0.2299    0.0000 N   0  0
    3.5451    0.1837    0.0000 C   0  0
    4.2956   -0.1495    0.0000 C   0  0
    4.8467    0.4645    0.0000 C   0  0
    4.4331    1.1783    0.0000 N   0  0
    3.6264    1.0054    0.0000 N   0  0
    5.6673    0.3795    0.0000 C   0  0
    1.3955    2.2461    0.0000 C   0  0
   -0.0285    1.4207    0.0000 C   0  0
   -0.7425    1.8325    0.0000 N   0  0
   -0.0299   -0.2309    0.0000 N   0  0
   -0.7440    0.1821    0.0000 C   0  0
   -1.4588   -0.2298    0.0000 C   0  0
   -2.1730    0.1833    0.0000 C   0  0
   -2.8878   -0.2287    0.0000 C   0  0
   -3.6019    0.1844    0.0000 C   0  0
   -4.3167   -0.2275    0.0000 O   0  0
   -0.7434    1.0071    0.0000 C   0  0
   -4.0208    0.9042    0.0000 C   0  0
   -3.1958    0.9042    0.0000 C   0  0
    4.2563    3.0625    0.0000 Cl  0  0
  6  1  1  0
 10 13  1  0
  1  2  2  0
  6 14  1  0
  4  7  1  0
  1 15  1  0
  3  4  2  0
 15 16  3  0
  7  8  1  0
  2 17  1  0
  8  9  1  0
 17 18  1  0
 18 19  1  0
  4  5  1  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  1  0
  9 10  2  0
 22 23  1  0
 10 11  1  0
 18 24  1  0
 11 12  1  0
 22 25  1  0
 12  8  2  0
 22 26  1  0
M  END

><pIC50 value against TTDS00247>
7.58502665202918

><pIC50 value against TTDC00006>
8.92081875395237

$$$$

  SciTegic01161211233D

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

><pIC50 value against TTDS00247>
6.20065945054642

><pIC50 value against TTDC00006>
5.24412514432751

$$$$

  SciTegic12111210002D

 32 34  0  0  0  0            999 V2000
    0.1958    4.8792    0.0000 C   0  0
    0.1958    5.7042    0.0000 C   0  0
   -1.2333    2.4083    0.0000 C   0  0
   -0.5208   -3.7792    0.0000 C   0  0
   -0.5208   -2.9542    0.0000 C   0  0
   -1.2333    3.2333    0.0000 N   0  0
   -1.2333   -2.5417    0.0000 C   0  0
    0.9083    4.4667    0.0000 C   0  0
   -1.9500    1.9958    0.0000 N   0  0
   -0.5208    4.4667    0.0000 C   0  0
    0.1958   -2.5417    0.0000 N   0  0
   -1.2333   -1.7167    0.0000 C   0  0
   -0.5208    3.6458    0.0000 C   0  0
   -0.5208    1.9958    0.0000 O   0  0
    0.1958   -4.1917    0.0000 O   0  0
   -1.9500   -1.3042    0.0000 O   0  0
    1.0208    5.7042    0.0000 F   0  0
    0.1958    6.5292    0.0000 F   0  0
   -0.6292    5.7042    0.0000 F   0  0
    0.9083    3.6458    0.0000 C   0  0
   -1.2333   -4.1917    0.0000 N   0  0
   -1.9500    1.1708    0.0000 C   0  0
   -1.9500   -0.4792    0.0000 C   0  0
    0.1958   -1.7167    0.0000 C   0  0
    0.1958    3.2333    0.0000 C   0  0
    1.6250    4.8792    0.0000 Cl  0  0
   -0.5208   -1.3042    0.0000 C   0  0
   -1.2333    0.7583    0.0000 C   0  0
   -2.6625    0.7583    0.0000 C   0  0
   -1.2333   -0.0667    0.0000 C   0  0
   -2.6625   -0.0667    0.0000 C   0  0
   -1.2333   -5.0167    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  5  1  0
  5  7  2  0
  6 13  1  0
  7 12  1  0
  8  1  1  0
  9  3  1  0
 10  1  2  0
 11 24  2  0
 12 16  1  0
 13 10  1  0
 14  3  2  0
 15  4  2  0
 16 23  1  0
 17  2  1  0
 18  2  1  0
 19  2  1  0
 20  8  2  0
 21  4  1  0
 22  9  1  0
 23 30  1  0
 24 27  1  0
 25 13  2  0
 26  8  1  0
 27 12  2  0
 28 22  1  0
 29 22  2  0
 30 28  2  0
 31 29  1  0
 32 21  1  0
 25 20  1  0
 23 31  2  0
  5 11  1  0
M  END

><pIC50 value against TTDS00247>
6.4089353929735

><pIC50 value against TTDC00006>
5.42021640338319

$$$$

  SciTegic01161211243D

 24 27  0  0  0  0            999 V2000
    2.5329   -6.3936    0.0000 C   0  0
    2.5317   -7.2211    0.0000 C   0  0
    3.2446   -7.6340    0.0000 C   0  0
    3.2426   -5.9808    0.0000 C   0  0
    3.9608   -6.3895    0.0000 C   0  0
    3.9619   -7.2169    0.0000 C   0  0
    4.6778   -7.6279    0.0000 N   0  0
    5.3931   -7.2126    0.0000 C   0  0
    5.3880   -6.3822    0.0000 N   0  0
    4.6716   -5.9750    0.0000 C   0  0
    6.1093   -7.6222    0.0000 S   0  0
    6.8220   -7.2066    0.0000 C   0  0
    7.5354   -7.6200    0.0000 C   0  0
    8.2476   -7.2051    0.0000 C   0  0
    8.2445   -6.3792    0.0000 C   0  0
    7.5233   -5.9700    0.0000 C   0  0
    6.8140   -6.3871    0.0000 C   0  0
    4.6669   -5.1500    0.0000 N   0  0
    5.3790   -4.7334    0.0000 C   0  0
    6.1357   -5.0664    0.0000 C   0  0
    6.6842   -4.4502    0.0000 C   0  0
    6.2677   -3.7379    0.0000 N   0  0
    5.4617   -3.9142    0.0000 N   0  0
    7.5051   -4.5318    0.0000 C   0  0
  2  3  1  0
 11 12  1  0
  5  6  1  0
 12 13  2  0
  3  6  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
  1  2  2  0
 15 16  1  0
  7  8  2  0
 16 17  2  0
 17 12  1  0
  5  4  2  0
 10 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  4  1  1  0
  9 10  2  0
 10  5  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 19  2  0
  8 11  1  0
 21 24  1  0
M  END

><pIC50 value against TTDS00247>
6.09691001300806

><pIC50 value against TTDC00006>
7.69897000433602

$$$$
