
  CDK    9/16/09,10:7

 21 23  0  0  0  0  0  0  0  0999 V2000
   -5.3649  -14.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532  -13.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532  -12.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373  -12.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373  -11.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215  -12.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2215  -13.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056  -14.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939  -13.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939  -12.9596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780  -12.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663  -12.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3663  -13.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780  -14.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495  -14.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040  -13.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571  -14.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752  -14.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446  -15.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344  -15.0153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9373  -14.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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 
  4  6  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7  8  1  0  0  0  0 
  8  9  1  0  0  0  0 
  9 10  2  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 14  2  0  0  0  0 
  9 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 15 16  2  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 17 19  2  0  0  0  0 
 19 20  1  0  0  0  0 
 15 20  1  0  0  0  0 
  7 21  1  0  0  0  0 
  2 21  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
7

><pIC50 value against TTDS00247>
5.69250396208679

$$$$

  CDK    9/16/09,9:57

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.4236  -12.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224  -13.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1372  -14.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8537  -13.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508  -12.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1354  -12.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7076  -14.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7070  -14.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9921  -15.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9911  -16.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7057  -16.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4229  -16.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4204  -15.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1385  -16.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2299  -17.3757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0373  -17.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4479  -16.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8941  -16.2179    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.5688  -14.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3750  -18.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2792  -14.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9813  -13.3738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1596  -14.8046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1957  -18.3818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1330  -11.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.82390874094432

><pIC50 value against TTDS00247>
5.74472749489669

$$$$

  CDK    6/4/10,11:41

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

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDS00247>
5.21467016498923

$$$$

  CDK    9/16/09,9:57

 22 24  0  0  0  0  0  0  0  0999 V2000
   13.0236    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0224    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7372    1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4537    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4508    2.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7354    3.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3076    1.3607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3070    0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5921    0.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5911   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3057   -1.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0229   -0.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0204    0.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7385   -1.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8299   -1.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6373   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0479   -1.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941   -0.7679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.9750   -2.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4919   -3.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1688    1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7330    3.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 16 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 19 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
  6 22  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.61978875828839

><pIC50 value against TTDS00247>
5.65169513695184

$$$$

  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 TTDC00088>
5.39794000867204

><pIC50 value against TTDS00247>
5.88272870434424

$$$$

  CDK    9/16/09,9:57

 21 23  0  0  0  0  0  0  0  0999 V2000
   -3.6889    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6901    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753    1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    1.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617    2.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4049    1.0607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4055    0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204   -0.1746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1214   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6896   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6921   -0.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -1.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8826   -2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0752   -2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6646   -1.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2184   -1.0679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8444   -1.5908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9795    3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5437    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  6 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
  4 21  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.95860731484178

><pIC50 value against TTDS00247>
6.45842075605342

$$$$

          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
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    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
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    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 TTDS00247>
9.08092190762393

$$$$

  CDK    9/16/09,9:57

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.4236  -20.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4224  -20.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1372  -21.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8537  -20.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8508  -20.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1354  -19.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076  -21.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7070  -22.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9921  -22.5996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9911  -23.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057  -23.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4229  -23.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4204  -22.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1385  -23.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2299  -24.6507    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0373  -24.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4479  -24.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941  -23.4929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1330  -18.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2  3  1  0  0  0  0 
 10 11  2  0  0  0  0 
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  2  0  0  0  0 
  8  9  2  0  0  0  0 
  6 19  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.61047953415362

><pIC50 value against TTDS00247>
5.52520118119937

$$$$

  SciTegic01181116592D

 22 25  0  0  0  0            999 V2000
    5.3899   -4.9157    0.0000 N   0  0
    4.9614   -6.7177    0.0000 C   0  0
    5.7875   -6.7236    0.0000 N   0  0
    4.4524   -6.0665    0.0000 C   0  0
    4.6460   -5.2627    0.0000 C   0  0
    4.0474   -4.6952    0.0000 C   0  0
    3.2550   -4.9301    0.0000 C   0  0
    3.0645   -5.7379    0.0000 C   0  0
    3.6645   -6.3019    0.0000 C   0  0
    6.1329   -5.2805    0.0000 C   0  0
    6.3099   -6.0863    0.0000 C   0  0
    7.1309   -6.1670    0.0000 C   0  0
    7.4615   -5.4110    0.0000 N   0  0
    6.8446   -4.8632    0.0000 N   0  0
    4.5479   -7.4291    0.0000 C   0  0
    3.7215   -7.4244    0.0000 C   0  0
    3.3061   -8.1364    0.0000 C   0  0
    3.7157   -8.8537    0.0000 C   0  0
    4.5452   -8.8545    0.0000 C   0  0
    4.9570   -8.1418    0.0000 C   0  0
    2.2744   -5.9757    0.0000 N   0  0
    5.7822   -8.1430    0.0000 Cl  0  0
  1 10  1  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
  8 21  1  0
 10 11  1  0
 20 22  1  0
M  END

><pIC50 value against TTDC00088>
7.05551732784983

><pIC50 value against TTDS00247>
5.73518217699046

$$$$

  CDK    9/16/09,9:57

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.0014  -13.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026  -14.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2878  -14.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5713  -14.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742  -13.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896  -12.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174  -14.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7180  -15.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4329  -15.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4339  -16.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193  -16.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0021  -16.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046  -15.7527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2865  -16.9861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951  -17.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3877  -17.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9771  -17.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309  -16.6471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562  -14.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500  -18.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1458  -14.9292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437  -13.8030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654  -15.2338    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293  -18.8109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920  -12.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  1  0  0  0  0 
  8  9  2  0  0  0  0 
  4 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
 16 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 19 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 19 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 19 23  1  0  0  0  0 
  5  6  2  0  0  0  0 
 20 24  1  0  0  0  0 
 11 12  1  0  0  0  0 
  6 25  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.82390874094432

><pIC50 value against TTDS00247>
5.39794000867204

$$$$

  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 TTDC00088>
6.4089353929735

><pIC50 value against TTDS00247>
6.08618614761628

$$$$

  SciTegic01181116592D

 23 26  0  0  0  0            999 V2000
   19.8185    1.7358    0.0000 N   0  0
   19.3900   -0.0662    0.0000 C   0  0
   20.2161   -0.0721    0.0000 N   0  0
   18.8810    0.5850    0.0000 C   0  0
   19.0746    1.3888    0.0000 C   0  0
   18.4760    1.9564    0.0000 C   0  0
   17.6836    1.7214    0.0000 C   0  0
   17.4931    0.9136    0.0000 C   0  0
   18.0931    0.3496    0.0000 C   0  0
   20.5615    1.3710    0.0000 C   0  0
   20.7385    0.5652    0.0000 C   0  0
   21.5595    0.4845    0.0000 C   0  0
   21.8901    1.2405    0.0000 N   0  0
   21.2733    1.7883    0.0000 N   0  0
   18.9765   -0.7776    0.0000 C   0  0
   18.1501   -0.7729    0.0000 C   0  0
   17.7347   -1.4850    0.0000 C   0  0
   18.1443   -2.2022    0.0000 C   0  0
   18.9738   -2.2030    0.0000 C   0  0
   19.3856   -1.4904    0.0000 C   0  0
   20.2108   -1.4916    0.0000 F   0  0
   16.7059    0.6775    0.0000 C   0  0
   15.9157    0.4396    0.0000 N   0  0
  4  5  2  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  1 10  1  0
 22 23  3  0
  8 22  1  0
M  END

><pIC50 value against TTDC00088>
7.79588001734407

><pIC50 value against TTDS00247>
5.26760624017703

$$$$

  SciTegic12111210002D

 38 43  0  0  0  0            999 V2000
    2.5000    0.8625    0.0000 C   0  0
    3.2125   -0.3750    0.0000 C   0  0
    1.7833    1.2750    0.0000 C   0  0
    2.5000    0.0375    0.0000 N   0  0
    3.2125   -1.2000    0.0000 C   0  0
    1.0708    0.8625    0.0000 C   0  0
    1.7833    2.1000    0.0000 C   0  0
    3.2125    1.2750    0.0000 N   0  0
    0.3542    1.2750    0.0000 C   0  0
    1.0708    2.5125    0.0000 C   0  0
    2.5000    2.5125    0.0000 N   0  0
    3.9292   -1.6125    0.0000 C   0  0
    2.6000   -1.7542    0.0000 O   0  0
   -2.5042    2.1000    0.0000 N   0  0
   -3.9333    1.2750    0.0000 N   0  0
    1.0708    0.0375    0.0000 O   0  0
    3.9292    0.0375    0.0000 C   0  0
    3.2125    2.1000    0.0000 C   0  0
    0.3542    2.1000    0.0000 C   0  0
    3.7542   -2.4208    0.0000 O   0  0
    2.9375   -2.5083    0.0000 C   0  0
    4.6417   -1.2000    0.0000 C   0  0
    4.6417   -0.3750    0.0000 C   0  0
   -1.0750   -1.2000    0.0000 O   0  0
   -3.9333    2.1000    0.0000 C   0  0
   -3.2167    0.8625    0.0000 C   0  0
   -3.2167    2.5125    0.0000 C   0  0
   -2.5042    1.2750    0.0000 C   0  0
    0.3542   -0.3750    0.0000 C   0  0
    3.9292    0.8625    0.0000 Cl  0  0
   -0.3583    2.5125    0.0000 O   0  0
    0.3542   -1.2000    0.0000 C   0  0
   -0.3583    0.0375    0.0000 C   0  0
   -1.7875    2.5125    0.0000 C   0  0
   -1.0750    2.1000    0.0000 C   0  0
   -4.6458    0.8625    0.0000 C   0  0
   -0.3583   -1.6125    0.0000 C   0  0
   -1.0750   -0.3750    0.0000 C   0  0
  2  4  1  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
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  7  3  2  0
  8  1  2  0
  9  6  2  0
 10  7  1  0
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 12  5  2  0
 13  5  1  0
 14 34  1  0
 15 26  1  0
 16  6  1  0
 17  2  2  0
 18  8  1  0
 19  9  1  0
 20 12  1  0
 21 13  1  0
 22 23  2  0
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 25 27  1  0
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 27 14  1  0
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 29 16  1  0
 30 17  1  0
 31 19  1  0
 32 29  1  0
 33 29  1  0
 34 35  1  0
 35 31  1  0
 36 15  1  0
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 38 33  1  0
  7 11  1  0
 19 10  2  0
 22 12  1  0
 20 21  1  0
 24 38  1  0
 15 25  1  0
M  END

><pIC50 value against TTDC00088>
5

><pIC50 value against TTDS00247>
9

$$$$

  CDK    9/16/09,9:57

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.3736  -13.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724  -13.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9421  -15.4871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411  -16.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557  -16.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1799  -17.5382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3979  -16.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2292  -14.6625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9313  -13.5363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1096  -14.9671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0 
 11 12  1  0  0  0  0 
  6  1  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13  8  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 14  1  0  0  0  0 
 14 15  1  0  0  0  0 
  2  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
  7  8  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 17 18  1  0  0  0  0 
 18 14  2  0  0  0  0 
  8  9  2  0  0  0  0 
  6 19  1  0  0  0  0 
  4  5  1  0  0  0  0 
  4 20  1  0  0  0  0 
  9 10  1  0  0  0  0 
 20 21  1  0  0  0  0 
  2  3  1  0  0  0  0 
 20 22  1  0  0  0  0 
 10 11  2  0  0  0  0 
 20 23  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.78198995701564

><pIC50 value against TTDS00247>
6.00392634551472

$$$$

  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
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   -1.1188   -3.4844    0.0000 O   0  0
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    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
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  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
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 23 24  2  0
 24 18  1  0
  9 10  1  0
 24 25  1  0
 13 14  2  0
 21 26  1  0
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 26 27  1  0
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 27 28  1  0
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 14 10  1  0
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 34 35  2  0
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 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 TTDS00247>
8.31966448658544

$$$$

  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
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   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  1  2  2  0  0  0  0
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  1 14  1  0  0  0  0
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 11  2  1  0  0  0  0
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 10  4  1  0  0  0  0
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  6 22  2  0  0  0  0
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 13  7  1  0  0  0  0
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 10  9  2  0  0  0  0
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 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 TTDS00247>
6.52287874528034

$$$$

  SciTegic07151116502D

 41 42  0  0  0  0            999 V2000
    3.2041    1.4370    0.0000 C   0  0
    4.0280    1.4358    0.0000 C   0  0
    4.4390    2.1475    0.0000 N   0  0
    4.0275    2.8609    0.0000 C   0  0
    3.2005    2.8580    0.0000 C   0  0
    2.7932    2.1457    0.0000 C   0  0
   -0.5026   -0.7104    0.0000 C   0  0
    0.3212   -0.7115    0.0000 N   0  0
    0.7323    0.0002    0.0000 C   0  0
    0.3207    0.7135    0.0000 N   0  0
   -0.5062    0.7107    0.0000 C   0  0
   -0.9136   -0.0016    0.0000 C   0  0
    1.5573    0.0041    0.0000 N   0  0
    1.9667    0.7210    0.0000 C   0  0
    2.7914    0.7212    0.0000 C   0  0
   -0.9153   -1.4254    0.0000 C   0  0
   -1.7410   -1.4219    0.0000 C   0  0
   -2.2225   -0.7554    0.0000 N   0  0
   -2.2261   -2.0905    0.0000 S   0  0
   -3.0121   -1.8342    0.0000 C   0  0
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  1  2  2  0
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 14 15  1  0
 15  1  1  0
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  4  5  1  0
 17 18  1  0
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  2  3  1  0
 20 21  2  0
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 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  2  0
 25 20  1  0
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 29 30  1  0
 30 31  1  0
 30 32  2  0
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 29 34  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  2  0
 36 40  1  0
 36 41  1  0
M  END

><pIC50 value against TTDC00088>
5.85387196432176

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

  SciTegic01161211233D

 31 34  0  0  0  0            999 V2000
   -2.7764    1.9292    0.0000 C   0  0
   -2.7776    1.1018    0.0000 C   0  0
   -2.0628    0.6890    0.0000 C   0  0
   -1.3463    1.1023    0.0000 C   0  0
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   -2.0646    2.3420    0.0000 C   0  0
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   -3.4928   -0.1394    0.0000 O   0  0
   -0.6363    2.3480    0.0000 C   0  0
   -0.6394    3.1730    0.0000 O   0  0
    0.7927    2.3534    0.0000 C   0  0
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    2.2216    2.3588    0.0000 C   0  0
    2.9336    1.9472    0.0000 C   0  0
    3.6460    2.3617    0.0000 C   0  0
    3.6433    3.1876    0.0000 C   0  0
    2.9223    3.5972    0.0000 C   0  0
    2.2128    3.1804    0.0000 C   0  0
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    1.5087    1.9436    0.0000 N   0  0
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  3  4  2  0
 30 14  1  0
 14 15  2  0
  7  8  1  0
 15 16  1  0
  7  9  2  0
 16 17  2  0
  4  5  1  0
 17 18  1  0
  5 10  1  0
 18 19  2  0
 19 14  1  0
  2  3  1  0
 17 20  1  0
 10 31  1  0
 16 21  1  0
 21 22  2  0
  5  6  2  0
 10 11  2  0
 22 25  1  0
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 23 21  1  0
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 31 12  1  0
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 12 30  1  0
  2  7  1  0
 12 13  2  0
 24 29  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
M  CHG  2   7   1   8  -1
M  END

><pIC50 value against TTDC00088>
6.15490195998574

><pIC50 value against TTDS00247>
6.72124639904717

$$$$

          11280715012D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
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    3.9375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  6  1  0     0  0
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 27 18  1  0     0  0
  8 10  1  0     0  0
 21 23  2  0     0  0
  2  9  2  0     0  0
 17 24  1  0     0  0
 14 12  1  0     0  0
M  END

><pIC50 value against TTDC00088>
8.04575749056067

><pIC50 value against TTDS00247>
5.95860731484178

$$$$

  SciTegic01181116592D

 25 28  0  0  0  0            999 V2000
   13.0791   -4.9573    0.0000 N   0  0
   12.6506   -6.7594    0.0000 C   0  0
   13.4767   -6.7652    0.0000 N   0  0
   12.1416   -6.1081    0.0000 C   0  0
   12.3353   -5.3043    0.0000 C   0  0
   11.7366   -4.7368    0.0000 C   0  0
   10.9442   -4.9718    0.0000 C   0  0
   10.7537   -5.7796    0.0000 C   0  0
   11.3537   -6.3436    0.0000 C   0  0
   13.8221   -5.3222    0.0000 C   0  0
   13.9991   -6.1280    0.0000 C   0  0
   14.8201   -6.2087    0.0000 C   0  0
   15.1507   -5.4527    0.0000 N   0  0
   14.5339   -4.9049    0.0000 N   0  0
   12.2371   -7.4708    0.0000 C   0  0
   11.4108   -7.4660    0.0000 C   0  0
   10.9954   -8.1780    0.0000 C   0  0
   11.4050   -8.8954    0.0000 C   0  0
   12.2344   -8.8962    0.0000 C   0  0
   12.6462   -8.1835    0.0000 C   0  0
   13.4714   -8.1846    0.0000 Cl  0  0
    9.9644   -6.0165    0.0000 N   0  0
    9.2398   -5.6217    0.0000 C   0  0
    8.5355   -6.0518    0.0000 C   0  0
    9.2194   -4.7968    0.0000 O   0  0
  4  2  1  0
  5  6  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  5  1  1  0
  6  7  2  0
 15 16  2  0
 11  3  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  2  3  2  0
 18 19  1  0
  8  9  2  0
 19 20  2  0
 20 15  1  0
  2 15  1  0
  9  4  1  0
 20 21  1  0
 10 11  1  0
  8 22  1  0
  1 10  1  0
 22 23  1  0
 23 24  1  0
  4  5  2  0
 23 25  2  0
M  END

><pIC50 value against TTDC00088>
7.42021640338319

><pIC50 value against TTDS00247>
6.03151705144607

$$$$

  Mrv0541 04051115152D          

 27 29  0  0  0  0            999 V2000
   -1.4788    3.6993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    2.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643    1.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1932    2.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    1.2243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0498    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -0.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    0.2418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7643   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6108   -2.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2518   -2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6647   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -0.0132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -1.2507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.8382    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8081   -1.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8081   -2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8081    0.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
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  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
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  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  0  0  0  0
 17 11  2  0  0  0  0
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 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

><pIC50 value against TTDC00088>
8.39794000867204

><pIC50 value against TTDS00247>
6.61978875828839

$$$$

  CDK    9/16/09,9:54

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3262  -17.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150  -17.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253  -18.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426  -16.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592  -17.5528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3483  -18.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900  -18.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6937  -18.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4931  -17.6088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606  -17.5397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472  -18.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1751  -17.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9619  -18.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7690  -16.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9767  -15.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8534  -15.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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 
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 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 TTDS00247>
5.42021640338319

$$$$
