
  SciTegic06011109532D

 14 16  0  0  0  0            999 V2000
    2.2859  -10.2867    0.0000 C   0  0
    2.2847  -11.1140    0.0000 C   0  0
    2.9995  -11.5268    0.0000 C   0  0
    2.9977   -9.8740    0.0000 C   0  0
    3.7130  -10.2830    0.0000 C   0  0
    3.7133  -11.1141    0.0000 C   0  0
    4.5037  -11.3706    0.0000 N   0  0
    4.9920  -10.6982    0.0000 N   0  0
    4.5033  -10.0260    0.0000 C   0  0
    1.5714   -9.8744    0.0000 C   0  0
    1.4849   -9.0548    0.0000 C   0  0
    0.6779   -8.8834    0.0000 N   0  0
    0.2656   -9.5981    0.0000 N   0  0
    0.8178  -10.2108    0.0000 N   0  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  1 10  1  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
M  END

><pIC50 value against TTDC00187>
5.83773438570198

><pIC50 value against TTDC00139>
6.30715308072277

$$$$

  SciTegic01161211242D

 26 28  0  0  0  0            999 V2000
    9.0138   -5.3854    0.0000 N   0  0
    9.0125   -6.2130    0.0000 C   0  0
    9.7255   -6.6258    0.0000 C   0  0
   10.4448   -6.2125    0.0000 N   0  0
   10.4417   -5.3814    0.0000 C   0  0
    9.7235   -4.9725    0.0000 C   0  0
   11.1541   -4.9653    0.0000 N   0  0
   11.8703   -5.3748    0.0000 C   0  0
    9.7241   -7.4508    0.0000 N   0  0
   10.4379   -7.8645    0.0000 C   0  0  2  0  0  0
   10.4366   -8.6895    0.0000 C   0  0
    9.7222   -9.0969    0.0000 C   0  0
    9.7205   -9.9211    0.0000 C   0  0
   10.4348  -10.3356    0.0000 C   0  0
   11.1523   -9.9199    0.0000 C   0  0
   11.1506   -9.0970    0.0000 N   0  0
   11.8614   -6.1953    0.0000 C   0  0
   12.6424   -6.4613    0.0000 C   0  0
   13.1366   -5.8006    0.0000 N   0  0
   12.6610   -5.1265    0.0000 N   0  0
    8.2975   -6.6244    0.0000 C   0  0
   11.1531   -7.4533    0.0000 C   0  0
   12.8863   -7.2493    0.0000 C   0  0
   10.4346  -11.1606    0.0000 F   0  0
    7.5802   -7.0355    0.0000 N   0  0
    9.7197   -4.1475    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  8 17  1  0
  7  8  1  0
  3  9  1  0
  4  5  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20  8  2  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 10 22  1  1
 10 11  1  0
 18 23  1  0
  5  6  2  0
 14 24  1  0
 11 12  2  0
 21 25  3  0
  6  1  1  0
  6 26  1  0
M  END

><pIC50 value against TTDC00187>
8.52287874528034

><pIC50 value against TTDC00139>
6.56863623584101

$$$$

  SciTegic01181116592D

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

><pIC50 value against TTDC00187>
5.76421912967244

><pIC50 value against TTDC00139>
7.34678748622466

$$$$

  SciTegic06011109532D

 22 25  0  0  0  0            999 V2000
    1.5191  -17.4586    0.0000 C   0  0
    1.5179  -18.2856    0.0000 C   0  0
    2.2325  -18.6985    0.0000 C   0  0
    2.2307  -17.0458    0.0000 C   0  0
    2.9460  -17.4549    0.0000 C   0  0
    2.9463  -18.2857    0.0000 C   0  0
    3.7365  -18.5423    0.0000 N   0  0
    4.2248  -17.8701    0.0000 N   0  0
    3.7360  -17.1979    0.0000 C   0  0
    0.8045  -17.0462    0.0000 C   0  0
    0.7180  -16.2269    0.0000 C   0  0
   -0.0886  -16.0552    0.0000 N   0  0
   -0.5010  -16.7699    0.0000 N   0  0
    0.0512  -17.3827    0.0000 N   0  0
   -0.5038  -15.3426    0.0000 C   0  0
   -0.0941  -14.6266    0.0000 C   0  0
    0.7313  -14.6282    0.0000 C   0  0
    1.1410  -13.9133    0.0000 C   0  0
    0.7257  -13.1994    0.0000 C   0  0
   -0.1033  -13.2052    0.0000 C   0  0
   -0.5092  -13.9210    0.0000 C   0  0
    1.9660  -13.9106    0.0000 Cl  0  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  1 10  1  0
 18 22  1  0
M  END

><pIC50 value against TTDC00187>
5.83863199776503

><pIC50 value against TTDC00139>
6.79588001734407

$$$$

  SciTegic12201110432D

 28 32  0  0  0  0            999 V2000
   -3.0032   -0.6303    0.0000 O   0  0
   -2.1962   -0.8018    0.0000 C   0  0
   -1.9413   -1.5864    0.0000 N   0  0
   -2.4933   -2.1995    0.0000 C   0  0
   -3.2779   -2.4545    0.0000 C   0  0
   -2.6648   -3.0065    0.0000 C   0  0
   -1.6442   -0.1887    0.0000 N   0  0
   -1.8991    0.5959    0.0000 C   0  0
   -2.6837    0.8509    0.0000 C   0  0
   -2.6837    1.6759    0.0000 N   0  0
   -1.8991    1.9308    0.0000 N   0  0
   -1.4142    1.2634    0.0000 C   0  0
   -0.5892    1.2634    0.0000 C   0  0
   -0.1043    0.5959    0.0000 N   0  0
    0.6804    0.8509    0.0000 C   0  0
    1.3948    0.4384    0.0000 C   0  0
    2.1093    0.8509    0.0000 C   0  0
    2.8238    0.4384    0.0000 C   0  0
    2.8238   -0.3866    0.0000 N   0  0
    3.5382   -0.7991    0.0000 C   0  0
    3.5382   -1.6241    0.0000 C   0  0
    2.8238   -2.0366    0.0000 O   0  0
    2.1093   -1.6241    0.0000 C   0  0
    2.1093   -0.7991    0.0000 C   0  0
    2.1093    1.6759    0.0000 C   0  0
    1.3948    2.0884    0.0000 C   0  0
    0.6804    1.6759    0.0000 C   0  0
   -0.1043    1.9308    0.0000 N   0  0
  2  1  2  0
  2  3  1  0
  2  7  1  0
  4  3  1  0
  4  6  1  0
  4  5  1  0
  5  6  1  0
  8  7  1  0
 12  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 12 11  2  0
 12 13  1  0
 13 28  2  0
 13 14  1  0
 15 14  1  0
 15 27  1  0
 15 16  2  0
 16 17  1  0
 17 25  2  0
 17 18  1  0
 18 19  1  0
 24 19  1  0
 20 19  1  0
 20 21  1  0
 21 22  1  0
 23 22  1  0
 23 24  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
M  END

><pIC50 value against TTDC00187>
9

><pIC50 value against TTDC00139>
8.52287874528034

$$$$

  SciTegic06011109532D

 22 25  0  0  0  0            999 V2000
   15.8694   -7.2333    0.0000 C   0  0
   15.8682   -8.0607    0.0000 C   0  0
   16.5831   -8.4735    0.0000 C   0  0
   16.5813   -6.8205    0.0000 C   0  0
   17.2966   -7.2297    0.0000 C   0  0
   17.2969   -8.0607    0.0000 C   0  0
   18.0874   -8.3173    0.0000 N   0  0
   18.5757   -7.6448    0.0000 N   0  0
   18.0869   -6.9727    0.0000 C   0  0
   15.1548   -6.8210    0.0000 N   0  0
   15.0724   -5.9963    0.0000 C   0  0
   14.2654   -5.8249    0.0000 C   0  0
   13.8530   -6.5395    0.0000 N   0  0
   14.4053   -7.1524    0.0000 N   0  0
   13.8437   -5.1158    0.0000 C   0  0
   14.2464   -4.3957    0.0000 C   0  0
   13.8242   -3.6869    0.0000 C   0  0
   14.2275   -2.9701    0.0000 C   0  0
   13.8060   -2.2618    0.0000 C   0  0
   12.9802   -2.2726    0.0000 C   0  0
   12.5777   -2.9976    0.0000 C   0  0
   13.0015   -3.7030    0.0000 C   0  0
 10 11  1  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  1 10  1  0
 21 22  2  0
 22 17  1  0
M  END

><pIC50 value against TTDC00187>
6.0467236633327

><pIC50 value against TTDC00139>
6.28066871301627

$$$$

  SciTegic01161211262D

 25 27  0  0  0  0            999 V2000
    2.6980    2.5071    0.0000 N   0  0
    2.6968    1.6795    0.0000 C   0  0
    3.4097    1.2666    0.0000 C   0  0
    4.1291    1.6800    0.0000 N   0  0
    4.1259    2.5111    0.0000 C   0  0
    3.4077    2.9199    0.0000 C   0  0
    4.8383    2.9272    0.0000 N   0  0
    5.5544    2.5177    0.0000 C   0  0
    3.4083    0.4416    0.0000 N   0  0
    4.1221    0.0279    0.0000 C   0  0  2  0  0  0
    4.1207   -0.7971    0.0000 C   0  0
    3.4064   -1.2044    0.0000 N   0  0
    3.4047   -2.0286    0.0000 C   0  0
    4.1191   -2.4431    0.0000 C   0  0
    4.8366   -2.0274    0.0000 C   0  0
    4.8347   -1.2045    0.0000 N   0  0
    5.5455    1.6972    0.0000 C   0  0
    6.3265    1.4312    0.0000 C   0  0
    6.8209    2.0919    0.0000 N   0  0
    6.3452    2.7659    0.0000 N   0  0
    1.9816    1.2681    0.0000 C   0  0
    4.8372    0.4392    0.0000 C   0  0
    6.5705    0.6432    0.0000 C   0  0
    4.1187   -3.2681    0.0000 F   0  0
    1.2643    0.8570    0.0000 N   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  8 17  1  0
  7  8  1  0
  3  9  1  0
  4  5  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20  8  2  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 10 22  1  1
 10 11  1  0
 18 23  1  0
  5  6  2  0
 14 24  1  0
 11 12  2  0
 21 25  3  0
M  END

><pIC50 value against TTDC00187>
8.52287874528034

><pIC50 value against TTDC00139>
5.73518217699046

$$$$

  SciTegic06011109532D

 21 24  0  0  0  0            999 V2000
    9.1319   -6.4500    0.0000 C   0  0
    9.1307   -7.2773    0.0000 C   0  0
    9.8456   -7.6902    0.0000 C   0  0
    9.8438   -6.0372    0.0000 C   0  0
   10.5591   -6.4463    0.0000 C   0  0
   10.5594   -7.2774    0.0000 C   0  0
   11.3499   -7.5340    0.0000 N   0  0
   11.8382   -6.8615    0.0000 N   0  0
   11.3494   -6.1893    0.0000 C   0  0
    8.4173   -6.0376    0.0000 N   0  0
    8.3349   -5.2129    0.0000 C   0  0
    7.5279   -5.0416    0.0000 C   0  0
    7.1155   -5.7562    0.0000 N   0  0
    7.6678   -6.3691    0.0000 N   0  0
    7.1062   -4.3324    0.0000 C   0  0
    7.5089   -3.6124    0.0000 C   0  0
    8.3309   -3.6046    0.0000 C   0  0
    8.7336   -2.8854    0.0000 C   0  0
    8.3113   -2.1756    0.0000 C   0  0
    7.4822   -2.1896    0.0000 C   0  0
    7.0832   -2.9093    0.0000 C   0  0
  1 10  1  0
 10 11  1  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
M  END

><pIC50 value against TTDC00187>
5.8921119748172

><pIC50 value against TTDC00139>
5.8021683066711

$$$$

  SciTegic06011109532D

 21 24  0  0  0  0            999 V2000
   -1.9196   -0.8216    0.0000 C   0  0
   -1.9085   -1.6489    0.0000 C   0  0
   -1.1877   -2.0511    0.0000 C   0  0
   -1.2139   -0.3983    0.0000 C   0  0
   -0.4926   -0.7968    0.0000 C   0  0
   -0.4800   -1.6278    0.0000 C   0  0
    0.3142   -1.8726    0.0000 N   0  0
    0.7925   -1.1930    0.0000 N   0  0
    0.2938   -0.5282    0.0000 C   0  0
   -2.6402   -0.4199    0.0000 C   0  0
   -2.7348    0.4035    0.0000 C   0  0
   -3.5439    0.5631    0.0000 C   0  0
   -3.9460   -0.1577    0.0000 N   0  0
   -3.3847   -0.7623    0.0000 O   0  0
   -3.9731    1.2677    0.0000 C   0  0
   -3.5776    1.9917    0.0000 C   0  0
   -2.7512    2.0065    0.0000 C   0  0
   -2.3558    2.7296    0.0000 C   0  0
   -2.7851    3.4352    0.0000 C   0  0
   -3.6135    3.4086    0.0000 C   0  0
   -4.0058    2.6893    0.0000 C   0  0
  1 10  1  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
M  END

><pIC50 value against TTDC00187>
6.45469288353418

><pIC50 value against TTDC00139>
6.4907974776689

$$$$

  SciTegic06011109532D

 22 25  0  0  0  0            999 V2000
    3.9471   -0.7632    0.0000 C   0  0
    3.9582   -1.5905    0.0000 C   0  0
    4.6790   -1.9928    0.0000 C   0  0
    4.6527   -0.3400    0.0000 C   0  0
    5.3741   -0.7385    0.0000 C   0  0
    5.3867   -1.5694    0.0000 C   0  0
    6.1808   -1.8143    0.0000 N   0  0
    6.6592   -1.1346    0.0000 N   0  0
    6.1605   -0.4698    0.0000 C   0  0
    3.2265   -0.3615    0.0000 C   0  0
    3.1319    0.4619    0.0000 C   0  0
    2.3228    0.6215    0.0000 C   0  0
    1.9207   -0.0994    0.0000 N   0  0
    2.4819   -0.7040    0.0000 O   0  0
    1.8936    1.3260    0.0000 C   0  0
    2.2891    2.0500    0.0000 C   0  0
    3.1154    2.0648    0.0000 C   0  0
    3.5109    2.7880    0.0000 C   0  0
    3.0816    3.4935    0.0000 C   0  0
    2.2532    3.4669    0.0000 C   0  0
    1.8609    2.7476    0.0000 C   0  0
    6.4036    0.3186    0.0000 N   0  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  1 10  1  0
  9 22  1  0
M  END

><pIC50 value against TTDC00187>
7.79588001734407

><pIC50 value against TTDC00139>
7.58502665202918

$$$$

  SciTegic01161211242D

 26 28  0  0  0  0            999 V2000
   -4.1036   -5.5228    0.0000 N   0  0
   -4.1049   -6.3505    0.0000 C   0  0
   -3.3919   -6.7633    0.0000 C   0  0
   -2.6726   -6.3499    0.0000 N   0  0
   -2.6757   -5.5189    0.0000 C   0  0
   -3.3939   -5.1100    0.0000 C   0  0
   -1.9634   -5.1027    0.0000 N   0  0
   -1.2472   -5.5123    0.0000 C   0  0
   -3.3934   -7.5883    0.0000 N   0  0
   -2.6796   -8.0020    0.0000 C   0  0  2  0  0  0
   -2.6809   -8.8270    0.0000 C   0  0
   -3.3952   -9.2343    0.0000 N   0  0
   -3.3970  -10.0585    0.0000 C   0  0
   -2.6827  -10.4730    0.0000 C   0  0
   -1.9651  -10.0573    0.0000 C   0  0
   -1.9669   -9.2344    0.0000 N   0  0
   -1.2561   -6.3327    0.0000 C   0  0
   -0.4751   -6.5987    0.0000 C   0  0
    0.0191   -5.9381    0.0000 N   0  0
   -0.4565   -5.2640    0.0000 N   0  0
   -4.8199   -6.7618    0.0000 C   0  0
   -1.9644   -7.5907    0.0000 C   0  0
   -0.2312   -7.3867    0.0000 C   0  0
   -2.6829  -11.2980    0.0000 F   0  0
   -5.5372   -7.1729    0.0000 N   0  0
   -3.3978   -4.2850    0.0000 C   0  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  8 17  1  0
  7  8  1  0
  3  9  1  0
  4  5  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20  8  2  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 10 22  1  1
 10 11  1  0
 18 23  1  0
  5  6  2  0
 14 24  1  0
 11 12  2  0
 21 25  3  0
  6  1  1  0
  6 26  1  0
M  END

><pIC50 value against TTDC00187>
8.52287874528034

><pIC50 value against TTDC00139>
6.07058107428571

$$$$

  SciTegic06011109532D

 17 19  0  0  0  0            999 V2000
   12.3013  -10.1965    0.0000 C   0  0
   12.3124  -11.0238    0.0000 C   0  0
   13.0332  -11.4261    0.0000 C   0  0
   13.0069   -9.7733    0.0000 C   0  0
   13.7283  -10.1718    0.0000 C   0  0
   13.7409  -11.0027    0.0000 C   0  0
   14.5350  -11.2476    0.0000 N   0  0
   15.0134  -10.5679    0.0000 N   0  0
   14.5147   -9.9031    0.0000 C   0  0
   11.5807   -9.7948    0.0000 C   0  0
   11.4861   -8.9714    0.0000 C   0  0
   10.6770   -8.8118    0.0000 C   0  0
   10.2749   -9.5327    0.0000 N   0  0
   10.8361  -10.1373    0.0000 O   0  0
   10.3303   -8.0632    0.0000 C   0  0
   10.8054   -7.3887    0.0000 C   0  0
   10.4587   -6.6400    0.0000 C   0  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
  5  4  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  4  1  1  0
  1 10  1  0
 10 11  2  0
  5  6  1  0
 12 15  1  0
  2  3  1  0
 15 16  1  0
  3  6  2  0
 16 17  1  0
M  END

><pIC50 value against TTDC00187>
6.31695296176115

><pIC50 value against TTDC00139>
5.62598525970809

$$$$

  SciTegic06011109532D

 23 26  0  0  0  0            999 V2000
   -3.6431  -11.6083    0.0000 C   0  0
   -3.6443  -12.4357    0.0000 C   0  0
   -2.9294  -12.8485    0.0000 C   0  0
   -2.9312  -11.1955    0.0000 C   0  0
   -2.2159  -11.6047    0.0000 C   0  0
   -2.2156  -12.4357    0.0000 C   0  0
   -1.4251  -12.6923    0.0000 N   0  0
   -0.9368  -12.0198    0.0000 N   0  0
   -1.4256  -11.3477    0.0000 C   0  0
   -4.3577  -11.1960    0.0000 N   0  0
   -4.4401  -10.3713    0.0000 C   0  0
   -5.2471  -10.1999    0.0000 C   0  0
   -5.6595  -10.9145    0.0000 N   0  0
   -5.1072  -11.5274    0.0000 N   0  0
   -5.6688   -9.4908    0.0000 C   0  0
   -5.2661   -8.7707    0.0000 C   0  0
   -5.6883   -8.0619    0.0000 C   0  0
   -5.2855   -7.3419    0.0000 C   0  0
   -4.4597   -7.3355    0.0000 C   0  0
   -4.0570   -6.6163    0.0000 C   0  0
   -4.4793   -5.9065    0.0000 C   0  0
   -5.3084   -5.9204    0.0000 C   0  0
   -5.7074   -6.6402    0.0000 C   0  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
  1 10  1  0
 21 22  1  0
 10 11  1  0
 22 23  2  0
 23 18  1  0
M  END

><pIC50 value against TTDC00187>
6.19111413264019

><pIC50 value against TTDC00139>
5.71444269099223

$$$$

  SciTegic06011109532D

 21 24  0  0  0  0            999 V2000
    8.6861  -12.7542    0.0000 C   0  0
    8.6849  -13.5815    0.0000 C   0  0
    9.3997  -13.9946    0.0000 C   0  0
    9.3979  -12.3414    0.0000 C   0  0
   10.1134  -12.7506    0.0000 C   0  0
   10.1137  -13.5815    0.0000 C   0  0
   10.9040  -13.8382    0.0000 N   0  0
   11.3925  -13.1656    0.0000 N   0  0
   10.9036  -12.4936    0.0000 C   0  0
    7.9716  -12.3418    0.0000 C   0  0
    7.8851  -11.5222    0.0000 C   0  0
    7.0781  -11.3507    0.0000 N   0  0
    6.6657  -12.0654    0.0000 N   0  0
    7.2179  -12.6785    0.0000 N   0  0
    6.6629  -10.6376    0.0000 C   0  0
    7.0726   -9.9215    0.0000 C   0  0
    7.8983   -9.9232    0.0000 C   0  0
    8.3079   -9.2081    0.0000 C   0  0
    7.8928   -8.4941    0.0000 C   0  0
    7.0634   -8.4999    0.0000 C   0  0
    6.6575   -9.2158    0.0000 C   0  0
  1 10  1  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
M  END

><pIC50 value against TTDC00187>
6.54668165995296

><pIC50 value against TTDC00139>
7.13667713987954

$$$$

  SciTegic06011109532D

 22 25  0  0  0  0            999 V2000
   15.8444  -12.4583    0.0000 C   0  0
   15.8432  -13.2857    0.0000 C   0  0
   16.5581  -13.6985    0.0000 C   0  0
   16.5563  -12.0455    0.0000 C   0  0
   17.2716  -12.4547    0.0000 C   0  0
   17.2719  -13.2857    0.0000 C   0  0
   18.0624  -13.5423    0.0000 N   0  0
   18.5507  -12.8698    0.0000 N   0  0
   18.0619  -12.1977    0.0000 C   0  0
   15.1298  -12.0460    0.0000 C   0  0
   15.0433  -11.2263    0.0000 C   0  0
   14.2364  -11.0546    0.0000 N   0  0
   13.8240  -11.7696    0.0000 N   0  0
   14.3762  -12.3824    0.0000 N   0  0
   13.8212  -10.3417    0.0000 C   0  0
   14.2309   -9.6257    0.0000 C   0  0
   15.0566   -9.6273    0.0000 C   0  0
   15.4663   -8.9121    0.0000 C   0  0
   15.0510   -8.1983    0.0000 C   0  0
   14.2217   -8.2041    0.0000 C   0  0
   13.8158   -8.9198    0.0000 C   0  0
   18.3166  -11.4130    0.0000 N   0  0
 10 11  2  0
  5  6  1  0
  2  3  1  0
  3  6  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
  1  2  2  0
 12 15  1  0
  5  4  2  0
 15 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  1 10  1  0
  9 22  1  0
M  END

><pIC50 value against TTDC00187>
7.04095860767891

><pIC50 value against TTDC00139>
6.59859945921846

$$$$

  SciTegic01161211242D

 25 27  0  0  0  0            999 V2000
    1.6622  -13.0073    0.0000 N   0  0
    1.6609  -13.8348    0.0000 C   0  0
    2.3739  -14.2477    0.0000 C   0  0
    3.0931  -13.8344    0.0000 N   0  0
    3.0900  -13.0032    0.0000 C   0  0
    2.3719  -12.5945    0.0000 C   0  0
    3.8024  -12.5872    0.0000 N   0  0
    4.5185  -12.9967    0.0000 C   0  0
    2.3724  -15.0727    0.0000 N   0  0
    3.0862  -15.4864    0.0000 C   0  0  2  0  0  0
    3.0849  -16.3114    0.0000 C   0  0
    2.3706  -16.7186    0.0000 C   0  0
    2.3688  -17.5428    0.0000 C   0  0
    3.0831  -17.9574    0.0000 C   0  0
    3.8007  -17.5416    0.0000 C   0  0
    3.7988  -16.7188    0.0000 N   0  0
    4.5097  -13.8172    0.0000 C   0  0
    5.2907  -14.0831    0.0000 C   0  0
    5.7849  -13.4224    0.0000 N   0  0
    5.3093  -12.7485    0.0000 N   0  0
    0.9459  -14.2463    0.0000 C   0  0
    3.8014  -15.0750    0.0000 C   0  0
    5.5346  -14.8712    0.0000 C   0  0
    3.0828  -18.7824    0.0000 F   0  0
    0.2286  -14.6573    0.0000 N   0  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
  5  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
 16 11  1  0
  8 17  1  0
  7  8  1  0
  3  9  1  0
  4  5  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20  8  2  0
  9 10  1  0
  2 21  1  0
  2  3  1  0
 10 22  1  1
 10 11  1  0
 18 23  1  0
  5  6  2  0
 14 24  1  0
 11 12  2  0
 21 25  3  0
M  END

><pIC50 value against TTDC00187>
8.52287874528034

><pIC50 value against TTDC00139>
6.16749108729376

$$$$
