
  SciTegic04301217312D

 28 31  0  0  0  0            999 V2000
   -5.5348    2.3542    0.0000 C   0  0
   -5.5359    1.5268    0.0000 C   0  0
   -4.8211    1.1140    0.0000 C   0  0
   -4.1047    1.5273    0.0000 C   0  0
   -4.1075    2.3578    0.0000 C   0  0
   -4.8229    2.7670    0.0000 C   0  0
   -4.8194    0.2912    0.0000 C   0  0
   -5.5356   -0.1206    0.0000 C   0  0
   -5.5362   -0.9448    0.0000 C   0  0
   -4.8213   -1.3583    0.0000 N   0  0
   -4.1043   -0.9415    0.0000 C   0  0
   -4.1073   -0.1187    0.0000 N   0  0
   -3.3885   -1.3517    0.0000 N   0  0
   -2.6754   -0.9368    0.0000 C   0  0
   -1.9629   -1.3479    0.0000 C   0  0
   -1.2502   -0.9337    0.0000 C   0  0
   -1.2525   -0.1078    0.0000 C   0  0
   -2.6830   -0.1144    0.0000 C   0  0
   -3.3946    2.7730    0.0000 O   0  0
   -3.3977    3.5980    0.0000 C   0  0
   -2.6848    4.0201    0.0000 C   0  0
   -1.9688    3.6034    0.0000 C   0  0
   -1.9657    2.7784    0.0000 C   0  0
   -1.2497    2.3686    0.0000 C   0  0
   -1.2466    1.5436    0.0000 C   0  0
   -1.9595    1.1284    0.0000 N   0  0
   -1.9564    0.3034    0.0000 C   0  0
   -0.5305    1.1338    0.0000 O   0  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  2  0
  5  6  2  0
 22 23  1  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  2  0
M  END

><pIC50 value against TTDC00187>
5.75696195131371

><pIC50 value against TTDS00090>
5.99139982823808

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
    1.3611   -8.8250    0.0000 C   0  0
    1.3599   -9.6523    0.0000 C   0  0
    2.0747  -10.0652    0.0000 C   0  0
    2.7912   -9.6519    0.0000 C   0  0
    2.7883   -8.8213    0.0000 C   0  0
    2.0729   -8.4122    0.0000 C   0  0
    2.0764  -10.8880    0.0000 C   0  0
    1.3602  -11.2997    0.0000 C   0  0
    1.3597  -12.1240    0.0000 C   0  0
    2.0746  -12.5375    0.0000 N   0  0
    2.7915  -12.1207    0.0000 C   0  0
    2.7885  -11.2978    0.0000 N   0  0
    3.5073  -12.5309    0.0000 N   0  0
    4.2204  -12.1160    0.0000 C   0  0
    4.9330  -12.5270    0.0000 C   0  0
    5.6456  -12.1129    0.0000 C   0  0
    5.6433  -11.2870    0.0000 C   0  0
    4.2128  -11.2935    0.0000 C   0  0
    3.5012   -8.4061    0.0000 O   0  0
    3.4981   -7.5811    0.0000 C   0  0
    4.2110   -7.1660    0.0000 C   0  0
    4.9270   -7.5758    0.0000 C   0  0
    4.9302   -8.4008    0.0000 C   0  0
    5.6462   -8.8106    0.0000 C   0  0
    5.6493   -9.6356    0.0000 N   0  0
    4.9364  -10.0507    0.0000 C   0  0
    4.9395  -10.8757    0.0000 C   0  0
    6.3653  -10.0454    0.0000 C   0  0
    7.0782   -9.6302    0.0000 C   0  0
    7.7942  -10.0400    0.0000 C   0  0
    7.0751   -8.8052    0.0000 C   0  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 29 31  1  0
M  END

><pIC50 value against TTDC00187>
5.82390874094432

><pIC50 value against TTDS00090>
6.72124639904717

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   11.3077  -25.6439    0.0000 C   0  0
   12.1297  -25.5717    0.0000 C   0  0
   10.9853  -24.8844    0.0000 N   0  0
   11.6077  -24.3430    0.0000 N   0  0
   12.3179  -24.7697    0.0000 C   0  0
   13.0404  -24.3681    0.0000 N   0  0
   13.0539  -23.5399    0.0000 C   0  0
   12.3390  -23.1151    0.0000 C   0  0
   11.6194  -23.5191    0.0000 C   0  0
   12.7142  -26.1508    0.0000 C   0  0
   12.6980  -26.9767    0.0000 N   0  0
   13.4041  -27.4019    0.0000 C   0  0
   14.1268  -27.0022    0.0000 N   0  0
   14.1390  -26.1730    0.0000 C   0  0
   13.4323  -25.7516    0.0000 C   0  0
   10.8830  -26.3511    0.0000 N   0  0
   14.8594  -25.7708    0.0000 N   0  0
   15.5678  -26.1937    0.0000 C   0  0  1  0  0  0
   16.2882  -25.7915    0.0000 C   0  0
   16.9960  -26.2159    0.0000 C   0  0
   17.7158  -25.8145    0.0000 C   0  0
   17.7281  -24.9886    0.0000 C   0  0
   17.0147  -24.5660    0.0000 C   0  0
   16.2977  -24.9699    0.0000 C   0  0
   15.5560  -27.0186    0.0000 C   0  0
   18.4480  -24.5856    0.0000 F   0  0
   16.2645  -27.4413    0.0000 C   0  0
   14.8357  -27.4207    0.0000 C   0  0
 13 14  1  0
  6  7  2  0
 14 15  2  0
 15 10  1  0
  2 10  1  0
  3  1  2  0
  1 16  1  0
  7  8  1  0
 14 17  1  0
  1  2  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
  9  4  1  0
 19 20  2  0
 20 21  1  0
  4  5  1  0
 21 22  2  0
 10 11  2  0
 22 23  1  0
  2  5  2  0
 23 24  2  0
 24 19  1  0
 11 12  1  0
 18 25  1  1
  5  6  1  0
 22 26  1  0
 12 13  2  0
 25 27  1  0
  4  3  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00187>
9.22184874961636

><pIC50 value against TTDS00090>
6.79588001734407

$$$$

  SciTegic04301217312D

 36 39  0  0  0  0            999 V2000
   15.6625   -0.7333    0.0000 O   0  0
   15.0792   -1.3208    0.0000 S   0  0
   15.8796   -1.5323    0.0000 O   0  0
    8.6569    2.3792    0.0000 C   0  0
    8.6557    1.5518    0.0000 C   0  0
    9.3706    1.1390    0.0000 C   0  0
   10.0870    1.5523    0.0000 C   0  0
   10.0841    2.3828    0.0000 C   0  0
    9.3688    2.7920    0.0000 C   0  0
    9.3722    0.3162    0.0000 C   0  0
    8.6560   -0.0956    0.0000 C   0  0
    8.6555   -0.9198    0.0000 C   0  0
    9.3704   -1.3333    0.0000 N   0  0
   10.0873   -0.9165    0.0000 C   0  0
   10.0844   -0.0937    0.0000 N   0  0
   10.8032   -1.3267    0.0000 N   0  0
   11.5163   -0.9118    0.0000 C   0  0
   12.2288   -1.3229    0.0000 C   0  0
   12.9414   -0.9087    0.0000 C   0  0
   12.9392   -0.0828    0.0000 C   0  0
   11.5086   -0.0894    0.0000 C   0  0
   10.7971    2.7980    0.0000 O   0  0
   10.7939    3.6230    0.0000 C   0  0
   11.5069    4.0451    0.0000 C   0  0
   12.2229    3.6284    0.0000 C   0  0
   12.2260    2.8034    0.0000 C   0  0
   12.9420    2.3936    0.0000 C   0  0
   12.9451    1.5686    0.0000 N   0  0
   12.2322    1.1534    0.0000 C   0  0
   12.2353    0.3284    0.0000 C   0  0
   13.6611    1.1588    0.0000 C   0  0
   13.6541    0.3288    0.0000 O   0  0
   14.3681   -0.0846    0.0000 C   0  0
   14.3671   -0.9096    0.0000 C   0  0
   15.0801   -2.1479    0.0000 C   0  0
   14.3660   -2.5612    0.0000 C   0  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 20 30  1  0
 10 11  2  0
 30 21  2  0
 21 17  1  0
  8 22  1  0
 11 12  1  0
 22 23  1  0
  6  7  2  0
 23 24  1  0
 12 13  2  0
 24 25  1  0
  2  1  2  0
 25 26  2  0
 13 14  1  0
 26 27  1  0
  7  8  1  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
  6 10  1  0
 28 31  1  0
  4  5  2  0
 20 32  1  0
 14 16  1  0
 32 33  1  0
  8  9  2  0
 33 34  1  0
 34  2  1  0
 16 17  1  0
  2 35  1  0
  9  4  1  0
 35 36  1  0
M  END

><pIC50 value against TTDC00187>
6.95860731484177

><pIC50 value against TTDS00090>
7.03151705144607

$$$$

  SciTegic04301217312D

 33 36  0  0  0  0            999 V2000
   -5.5556    2.3584    0.0000 C   0  0
   -5.5568    1.5310    0.0000 C   0  0
   -4.8419    1.1181    0.0000 C   0  0
   -4.1255    1.5315    0.0000 C   0  0
   -4.1284    2.3620    0.0000 C   0  0
   -4.8437    2.7711    0.0000 C   0  0
   -4.8403    0.2953    0.0000 C   0  0
   -5.5565   -0.1164    0.0000 C   0  0
   -5.5570   -0.9406    0.0000 C   0  0
   -4.8421   -1.3541    0.0000 N   0  0
   -4.1252   -0.9374    0.0000 C   0  0
   -4.1281   -0.1145    0.0000 N   0  0
   -3.4093   -1.3475    0.0000 N   0  0
   -2.6962   -0.9327    0.0000 C   0  0
   -1.9837   -1.3437    0.0000 C   0  0
   -1.2711   -0.9295    0.0000 C   0  0
   -1.2733   -0.1037    0.0000 C   0  0
   -2.7039   -0.1102    0.0000 C   0  0
   -3.4154    2.7772    0.0000 O   0  0
   -3.4186    3.6022    0.0000 C   0  0
   -2.7056    4.0243    0.0000 C   0  0
   -1.9896    3.6076    0.0000 C   0  0
   -1.9865    2.7826    0.0000 C   0  0
   -1.2705    2.3728    0.0000 C   0  0
   -1.2674    1.5478    0.0000 N   0  0
   -1.9803    1.1326    0.0000 C   0  0
   -1.9772    0.3076    0.0000 C   0  0
   -0.5514    1.1380    0.0000 C   0  0
   -0.5584    0.3080    0.0000 O   0  0
    0.1556   -0.1054    0.0000 C   0  0
    0.1546   -0.9304    0.0000 C   0  0
    0.8686   -1.3438    0.0000 O   0  0
    0.8676   -2.1688    0.0000 C   0  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
  7  8  2  0
 32 33  1  0
M  END

><pIC50 value against TTDC00187>
7.20760831050175

><pIC50 value against TTDS00090>
7.60205999132796

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDC00187>
7.17392519729917

><pIC50 value against TTDS00090>
8.55284196865778

$$$$

  SciTegic04301217312D

 29 32  0  0  0  0            999 V2000
   10.3319  -21.0458    0.0000 C   0  0
   10.3307  -21.8732    0.0000 C   0  0
   11.0456  -22.2860    0.0000 C   0  0
   11.7620  -21.8727    0.0000 C   0  0
   11.7591  -21.0422    0.0000 C   0  0
   11.0438  -20.6330    0.0000 C   0  0
   11.0472  -23.1088    0.0000 C   0  0
   10.3310  -23.5206    0.0000 C   0  0
   10.3305  -24.3448    0.0000 C   0  0
   11.0454  -24.7583    0.0000 N   0  0
   11.7623  -24.3415    0.0000 C   0  0
   11.7594  -23.5187    0.0000 N   0  0
   12.4782  -24.7517    0.0000 N   0  0
   13.1913  -24.3368    0.0000 C   0  0
   13.9038  -24.7479    0.0000 C   0  0
   14.6164  -24.3337    0.0000 C   0  0
   14.6142  -23.5078    0.0000 C   0  0
   13.1836  -23.5144    0.0000 C   0  0
   12.4721  -20.6270    0.0000 O   0  0
   12.4689  -19.8020    0.0000 C   0  0
   13.1819  -19.3868    0.0000 C   0  0
   13.8979  -19.7966    0.0000 C   0  0
   13.9010  -20.6216    0.0000 C   0  0
   14.6170  -21.0314    0.0000 C   0  0
   14.6201  -21.8564    0.0000 N   0  0
   13.9072  -22.2716    0.0000 C   0  0
   13.9103  -23.0966    0.0000 C   0  0
   15.3361  -22.2662    0.0000 C   0  0
   15.3291  -23.0962    0.0000 Cl  0  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
M  END

><pIC50 value against TTDC00187>
7.08618614761628

><pIC50 value against TTDS00090>
7.11350927482752

$$$$

  SciTegic04301217312D

 28 31  0  0  0  0            999 V2000
    8.1027   -3.3375    0.0000 C   0  0
    8.1016   -4.1648    0.0000 C   0  0
    8.8164   -4.5777    0.0000 C   0  0
    9.5328   -4.1644    0.0000 C   0  0
    9.5300   -3.3338    0.0000 C   0  0
    8.8146   -2.9247    0.0000 C   0  0
    8.8181   -5.4005    0.0000 C   0  0
    8.1019   -5.8122    0.0000 C   0  0
    8.1013   -6.6365    0.0000 C   0  0
    8.8162   -7.0500    0.0000 N   0  0
    9.5332   -6.6332    0.0000 C   0  0
    9.5302   -5.8103    0.0000 N   0  0
   10.2490   -7.0434    0.0000 N   0  0
   10.9621   -6.6285    0.0000 C   0  0
   11.6746   -7.0395    0.0000 C   0  0
   12.3873   -6.6254    0.0000 C   0  0
   12.3850   -5.7995    0.0000 C   0  0
   10.9545   -5.8060    0.0000 C   0  0
   10.2429   -2.9186    0.0000 C   0  0
   10.2398   -2.0936    0.0000 O   0  0
   10.9527   -1.6785    0.0000 C   0  0
   11.6687   -2.0883    0.0000 C   0  0
   11.6718   -2.9133    0.0000 C   0  0
   12.3878   -3.3231    0.0000 C   0  0
   12.3909   -4.1481    0.0000 N   0  0
   11.6780   -4.5632    0.0000 C   0  0
   11.6811   -5.3882    0.0000 C   0  0
   13.1070   -4.5579    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00187>
5.76955107862173

><pIC50 value against TTDS00090>
6.67778070526608

$$$$

  SciTegic04301217312D

 37 41  0  0  0  0            999 V2000
   16.3027    2.2000    0.0000 C   0  0
   16.3016    1.3727    0.0000 C   0  0
   17.0164    0.9598    0.0000 C   0  0
   17.7328    1.3731    0.0000 C   0  0
   17.7300    2.2037    0.0000 C   0  0
   17.0146    2.6128    0.0000 C   0  0
   17.0181    0.1370    0.0000 C   0  0
   16.3019   -0.2747    0.0000 C   0  0
   16.3013   -1.0990    0.0000 C   0  0
   17.0162   -1.5125    0.0000 N   0  0
   17.7332   -1.0957    0.0000 C   0  0
   17.7302   -0.2728    0.0000 N   0  0
   18.4490   -1.5059    0.0000 N   0  0
   19.1621   -1.0910    0.0000 C   0  0
   19.8746   -1.5020    0.0000 C   0  0
   20.5873   -1.0879    0.0000 C   0  0
   20.5850   -0.2620    0.0000 C   0  0
   19.1545   -0.2685    0.0000 C   0  0
   18.4429    2.6189    0.0000 O   0  0
   18.4398    3.4439    0.0000 C   0  0
   19.1527    3.8590    0.0000 C   0  0
   19.8687    3.4492    0.0000 C   0  0
   19.8718    2.6242    0.0000 C   0  0
   20.5878    2.2144    0.0000 C   0  0
   20.5909    1.3894    0.0000 N   0  0
   19.8780    0.9743    0.0000 C   0  0
   19.8811    0.1493    0.0000 C   0  0
   21.3070    0.9796    0.0000 C   0  0
   21.3000    0.1496    0.0000 O   0  0
   22.0139   -0.2637    0.0000 C   0  0
   22.0129   -1.0887    0.0000 C   0  0
   22.7269   -1.5021    0.0000 N   0  0
   21.2980   -1.5004    0.0000 O   0  0
   22.8142   -2.3203    0.0000 C   0  0
   23.6210   -2.4929    0.0000 C   0  0
   24.0344   -1.7788    0.0000 C   0  0
   23.4830   -1.1652    0.0000 C   0  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
  7  8  2  0
 31 33  2  0
 32 34  1  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 32  1  0
M  END

><pIC50 value against TTDC00187>
6.85387196432176

><pIC50 value against TTDS00090>
6.82390874094432

$$$$

  CDK    9/16/09,10:8

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.5375   -8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5375   -9.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2495   -9.4417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2495   -7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9615   -8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9615   -9.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7471   -9.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2327   -8.6214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472   -7.9532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522  -10.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7292  -10.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1332  -11.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591  -11.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3792  -10.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9727  -10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2041  -10.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0221  -10.7827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2324   -9.9081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1817  -11.5573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8236   -9.4469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086   -9.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1050   -8.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3941   -7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6778   -8.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -9.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3925   -9.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -7.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  2  0  0  0  0 
  1  4  2  0  0  0  0 
 13 14  1  0  0  0  0 
  2  3  2  0  0  0  0 
 14 15  2  0  0  0  0 
 15 10  1  0  0  0  0 
  3  6  1  0  0  0  0 
 14 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 16 19  1  0  0  0  0 
  9  5  2  0  0  0  0 
  2 20  1  0  0  0  0 
  5  4  1  0  0  0  0 
 21 20  1  6  0  0  0 
 21 22  1  0  0  0  0 
  7 10  1  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  2  0  0  0  0 
 11 12  1  0  0  0  0 
 21 26  1  0  0  0  0 
 22 23  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 
  1  2  1  0  0  0  0 
 24 27  1  1  0  0  0 
M  END

><pIC50 value against TTDC00187>
5.61978875828839

><pIC50 value against TTDS00090>
5.63827216398241

$$$$

  SciTegic04301217312D

 33 36  0  0  0  0            999 V2000
    5.9000    0.9833    0.0000 O   0  0
    6.3167    0.2667    0.0000 S   0  0
    1.3236    2.3167    0.0000 C   0  0
    1.3224    1.4893    0.0000 C   0  0
    2.0372    1.0765    0.0000 C   0  0
    2.7537    1.4898    0.0000 C   0  0
    2.7508    2.3203    0.0000 C   0  0
    2.0354    2.7295    0.0000 C   0  0
    2.0389    0.2537    0.0000 C   0  0
    1.3227   -0.1581    0.0000 C   0  0
    1.3222   -0.9823    0.0000 C   0  0
    2.0371   -1.3958    0.0000 N   0  0
    2.7540   -0.9790    0.0000 C   0  0
    2.7510   -0.1562    0.0000 N   0  0
    3.4698   -1.3892    0.0000 N   0  0
    4.1829   -0.9743    0.0000 C   0  0
    4.8955   -1.3854    0.0000 C   0  0
    5.6081   -0.9712    0.0000 C   0  0
    5.6058   -0.1453    0.0000 C   0  0
    4.1753   -0.1519    0.0000 C   0  0
    3.4637    2.7355    0.0000 O   0  0
    3.4606    3.5605    0.0000 C   0  0
    4.1735    3.9757    0.0000 C   0  0
    4.8895    3.5659    0.0000 C   0  0
    4.8927    2.7409    0.0000 C   0  0
    5.6087    2.3311    0.0000 C   0  0
    5.6118    1.5061    0.0000 N   0  0
    4.8989    1.0909    0.0000 C   0  0
    4.9020    0.2659    0.0000 C   0  0
    6.3278    1.0963    0.0000 C   0  0
    7.0348   -0.1471    0.0000 C   0  0
    7.7497    0.2646    0.0000 C   0  0
    7.1125    0.4833    0.0000 O   0  0
  4  5  1  0
 16 17  2  0
  2  1  2  0
 17 18  1  0
  9 10  2  0
 18 19  2  0
 19 29  1  0
  5  6  2  0
 29 20  2  0
 20 16  1  0
 10 11  1  0
  7 21  1  0
  3  4  2  0
 21 22  1  0
 11 12  2  0
 22 23  1  0
  6  7  1  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
 25 26  1  0
 13 14  2  0
 26 27  1  0
 14  9  1  0
 27 28  1  0
  5  9  1  0
 28 29  1  0
  7  8  2  0
 27 30  1  0
 19  2  1  0
 13 15  1  0
  2 31  1  0
  8  3  1  0
 31 32  1  0
 15 16  1  0
  2 33  2  0
M  END

><pIC50 value against TTDC00187>
7

><pIC50 value against TTDS00090>
6.35654732351381

$$$$

  SciTegic04301217312D

 29 32  0  0  0  0            999 V2000
   17.4486    1.4084    0.0000 C   0  0
   17.4474    0.5810    0.0000 C   0  0
   18.1622    0.1681    0.0000 C   0  0
   18.8787    0.5815    0.0000 C   0  0
   18.8758    1.4120    0.0000 C   0  0
   18.1604    1.8211    0.0000 C   0  0
   18.1639   -0.6547    0.0000 C   0  0
   17.4477   -1.0664    0.0000 C   0  0
   17.4472   -1.8906    0.0000 C   0  0
   18.1621   -2.3041    0.0000 N   0  0
   18.8790   -1.8874    0.0000 C   0  0
   18.8760   -1.0645    0.0000 N   0  0
   19.5948   -2.2975    0.0000 N   0  0
   20.3079   -1.8827    0.0000 C   0  0
   21.0205   -2.2937    0.0000 C   0  0
   21.7331   -1.8795    0.0000 C   0  0
   21.7308   -1.0537    0.0000 C   0  0
   20.3003   -1.0602    0.0000 C   0  0
   19.5887    1.8272    0.0000 O   0  0
   19.5856    2.6522    0.0000 C   0  0
   20.2985    3.0674    0.0000 C   0  0
   21.0145    2.6576    0.0000 C   0  0
   21.0177    1.8326    0.0000 C   0  0
   21.7337    1.4228    0.0000 C   0  0
   21.7368    0.5978    0.0000 N   0  0
   21.0239    0.1826    0.0000 C   0  0
   21.0270   -0.6424    0.0000 C   0  0
   22.4528    0.1880    0.0000 C   0  0
   16.7340    1.8207    0.0000 F   0  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
  1 29  1  0
M  END

><pIC50 value against TTDC00187>
6.79588001734407

><pIC50 value against TTDS00090>
7.52287874528034

$$$$

  SciTegic04301217312D

 33 36  0  0  0  0            999 V2000
   17.0486  -21.2625    0.0000 C   0  0
   17.0474  -22.0898    0.0000 C   0  0
   17.7622  -22.5027    0.0000 C   0  0
   18.4787  -22.0894    0.0000 C   0  0
   18.4758  -21.2588    0.0000 C   0  0
   17.7604  -20.8497    0.0000 C   0  0
   17.7639  -23.3255    0.0000 C   0  0
   17.0477  -23.7372    0.0000 C   0  0
   17.0472  -24.5615    0.0000 C   0  0
   17.7621  -24.9750    0.0000 N   0  0
   18.4790  -24.5582    0.0000 C   0  0
   18.4760  -23.7353    0.0000 N   0  0
   19.1948  -24.9684    0.0000 N   0  0
   19.9079  -24.5535    0.0000 C   0  0
   20.6205  -24.9645    0.0000 C   0  0
   21.3331  -24.5504    0.0000 C   0  0
   21.3308  -23.7245    0.0000 C   0  0
   19.9003  -23.7310    0.0000 C   0  0
   19.1887  -20.8436    0.0000 O   0  0
   19.1856  -20.0186    0.0000 C   0  0
   19.8985  -19.6035    0.0000 C   0  0
   20.6145  -20.0133    0.0000 C   0  0
   20.6177  -20.8383    0.0000 C   0  0
   21.3337  -21.2481    0.0000 C   0  0
   21.3368  -22.0731    0.0000 N   0  0
   20.6239  -22.4882    0.0000 C   0  0
   20.6270  -23.3132    0.0000 C   0  0
   22.0528  -22.4829    0.0000 C   0  0
   22.0458  -23.3129    0.0000 O   0  0
   22.7598  -23.7262    0.0000 C   0  0
   23.4747  -23.3146    0.0000 F   0  0
   22.7588  -24.5512    0.0000 F   0  0
   23.4708  -24.1375    0.0000 F   0  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 30 32  1  0
  7  8  2  0
 30 33  1  0
M  END

><pIC50 value against TTDC00187>
6.82390874094432

><pIC50 value against TTDS00090>
6.79588001734407

$$$$

  SciTegic04301217312D

 34 38  0  0  0  0            999 V2000
   -6.0736   -3.8708    0.0000 C   0  0
   -6.0724   -4.6982    0.0000 C   0  0
   -5.3544   -5.1110    0.0000 C   0  0
   -4.6380   -4.6977    0.0000 C   0  0
   -4.6409   -3.8672    0.0000 C   0  0
   -5.3562   -3.4580    0.0000 C   0  0
   -5.3528   -5.9338    0.0000 C   0  0
   -6.0727   -6.3456    0.0000 C   0  0
   -6.0722   -7.1698    0.0000 C   0  0
   -5.3546   -7.5833    0.0000 N   0  0
   -4.6377   -7.1665    0.0000 C   0  0
   -4.6406   -6.3437    0.0000 N   0  0
   -3.9218   -7.5767    0.0000 N   0  0
   -3.2087   -7.1618    0.0000 C   0  0
   -2.4962   -7.5729    0.0000 C   0  0
   -1.7836   -7.1587    0.0000 C   0  0
   -1.7858   -6.3328    0.0000 C   0  0
   -3.2164   -6.3394    0.0000 C   0  0
   -3.9279   -3.4520    0.0000 O   0  0
   -3.9311   -2.6270    0.0000 C   0  0
   -3.2181   -2.2118    0.0000 C   0  0
   -2.5021   -2.6216    0.0000 C   0  0
   -2.4990   -3.4466    0.0000 C   0  0
   -1.7830   -3.8564    0.0000 C   0  0
   -1.7799   -4.6814    0.0000 N   0  0
   -2.4928   -5.0966    0.0000 C   0  0
   -2.4897   -5.9216    0.0000 C   0  0
   -1.0709   -5.9212    0.0000 N   0  0
   -1.0708   -4.2625    0.0000 C   0  0
   -0.3574   -6.3365    0.0000 C   0  0
    0.3554   -5.9284    0.0000 C   0  0
    0.3607   -5.1031    0.0000 O   0  0
   -0.3531   -4.6875    0.0000 C   0  0
   -1.0722   -5.0973    0.0000 C   0  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 17 28  1  0
  1  2  2  0
 25 29  1  0
 28 30  1  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 28 34  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00187>
7.30980391997149

><pIC50 value against TTDS00090>
7.14874165128093

$$$$

  SciTegic04301217312D

 34 38  0  0  0  0            999 V2000
   -5.6056  -15.0041    0.0000 C   0  0
   -5.6068  -15.8315    0.0000 C   0  0
   -4.8919  -16.2444    0.0000 C   0  0
   -4.1755  -15.8310    0.0000 C   0  0
   -4.1784  -15.0005    0.0000 C   0  0
   -4.8937  -14.5914    0.0000 C   0  0
   -4.8903  -17.0672    0.0000 C   0  0
   -5.6065  -17.4789    0.0000 C   0  0
   -5.6070  -18.3031    0.0000 C   0  0
   -4.8921  -18.7166    0.0000 N   0  0
   -4.1752  -18.2999    0.0000 C   0  0
   -4.1781  -17.4770    0.0000 N   0  0
   -3.4593  -18.7100    0.0000 N   0  0
   -2.7462  -18.2952    0.0000 C   0  0
   -2.0337  -18.7062    0.0000 C   0  0
   -1.3211  -18.2920    0.0000 C   0  0
   -1.3233  -17.4662    0.0000 C   0  0
   -2.7539  -17.4727    0.0000 C   0  0
   -3.4654  -14.5853    0.0000 O   0  0
   -3.4686  -13.7603    0.0000 C   0  0
   -2.7556  -13.3451    0.0000 C   0  0
   -2.0396  -13.7549    0.0000 C   0  0
   -2.0365  -14.5799    0.0000 C   0  0
   -1.3205  -14.9897    0.0000 C   0  0
   -1.3174  -15.8147    0.0000 N   0  0
   -2.0303  -16.2299    0.0000 C   0  0
   -2.0272  -17.0549    0.0000 C   0  0
   -0.6014  -16.2245    0.0000 C   0  0
    0.1115  -15.8093    0.0000 C   0  0
    0.8267  -16.2208    0.0000 N   0  0
    1.5391  -15.8063    0.0000 C   0  0
    1.5365  -14.9804    0.0000 C   0  0
    0.8154  -14.5708    0.0000 C   0  0
    0.1060  -14.9876    0.0000 C   0  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  2  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  2  0
  7  8  2  0
 32 33  1  0
 15 16  1  0
 33 34  2  0
 34 29  1  0
M  END

><pIC50 value against TTDC00187>
5.86966623150499

><pIC50 value against TTDS00090>
5.83863199776503

$$$$

  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 TTDS00090>
8

$$$$

  SciTegic04301217312D

 34 37  0  0  0  0            999 V2000
   -6.0486  -21.2250    0.0000 C   0  0
   -6.0474  -22.0523    0.0000 C   0  0
   -5.3294  -22.4652    0.0000 C   0  0
   -4.6130  -22.0519    0.0000 C   0  0
   -4.6159  -21.2213    0.0000 C   0  0
   -5.3312  -20.8122    0.0000 C   0  0
   -5.3278  -23.2880    0.0000 C   0  0
   -6.0477  -23.6997    0.0000 C   0  0
   -6.0472  -24.5240    0.0000 C   0  0
   -5.3296  -24.9375    0.0000 N   0  0
   -4.6127  -24.5207    0.0000 C   0  0
   -4.6156  -23.6978    0.0000 N   0  0
   -3.8968  -24.9309    0.0000 N   0  0
   -3.1837  -24.5160    0.0000 C   0  0
   -2.4712  -24.9270    0.0000 C   0  0
   -1.7586  -24.5129    0.0000 C   0  0
   -1.7608  -23.6870    0.0000 C   0  0
   -3.1914  -23.6935    0.0000 C   0  0
   -3.9029  -20.8061    0.0000 O   0  0
   -3.9061  -19.9811    0.0000 C   0  0
   -3.1931  -19.5660    0.0000 C   0  0
   -2.4771  -19.9758    0.0000 C   0  0
   -2.4740  -20.8008    0.0000 C   0  0
   -1.7580  -21.2106    0.0000 C   0  0
   -1.7549  -22.0356    0.0000 N   0  0
   -2.4678  -22.4507    0.0000 C   0  0
   -2.4647  -23.2757    0.0000 C   0  0
   -1.0389  -22.4454    0.0000 C   0  0
   -0.3260  -22.0302    0.0000 C   0  0
   -1.0358  -23.2704    0.0000 O   0  0
    0.3901  -22.4400    0.0000 N   0  0
    1.1030  -22.0248    0.0000 C   0  0
    1.8190  -22.4346    0.0000 C   0  0
    1.0999  -21.1998    0.0000 C   0  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 28 30  2  0
  3  4  2  0
 29 31  1  0
 14 15  2  0
 31 32  1  0
  7  8  2  0
 32 33  1  0
 15 16  1  0
 32 34  1  0
M  END

><pIC50 value against TTDC00187>
6.92081875395237

><pIC50 value against TTDS00090>
6.85387196432176

$$$$

  SciTegic04301217312D

 30 34  0  0  0  0            999 V2000
   -5.6389   -8.8666    0.0000 C   0  0
   -5.6401   -9.6940    0.0000 C   0  0
   -4.9253  -10.1069    0.0000 C   0  0
   -4.2088   -9.6935    0.0000 C   0  0
   -4.2117   -8.8630    0.0000 C   0  0
   -4.9271   -8.4539    0.0000 C   0  0
   -4.9236  -10.9297    0.0000 C   0  0
   -5.6398  -11.3414    0.0000 C   0  0
   -5.6403  -12.1656    0.0000 C   0  0
   -4.9254  -12.5791    0.0000 N   0  0
   -4.2085  -12.1624    0.0000 C   0  0
   -4.2115  -11.3395    0.0000 N   0  0
   -3.4927  -12.5725    0.0000 N   0  0
   -2.7796  -12.1577    0.0000 C   0  0
   -2.0670  -12.5687    0.0000 C   0  0
   -1.3544  -12.1545    0.0000 C   0  0
   -1.3567  -11.3287    0.0000 C   0  0
   -2.7872  -11.3352    0.0000 C   0  0
   -3.4988   -8.4478    0.0000 O   0  0
   -3.5019   -7.6228    0.0000 C   0  0
   -2.7890   -7.2076    0.0000 C   0  0
   -2.0730   -7.6174    0.0000 C   0  0
   -2.0698   -8.4424    0.0000 C   0  0
   -1.3538   -8.8522    0.0000 C   0  0
   -1.3507   -9.6772    0.0000 N   0  0
   -2.0636  -10.0924    0.0000 C   0  0
   -2.0605  -10.9174    0.0000 C   0  0
   -0.6347  -10.0870    0.0000 C   0  0
   -0.2176  -10.7952    0.0000 C   0  0
    0.1923  -10.0792    0.0000 C   0  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
 29 28  1  0
 30 29  1  0
 28 30  1  0
  1  2  2  0
 13 14  1  0
M  END

><pIC50 value against TTDC00187>
7.04575749056067

><pIC50 value against TTDS00090>
7.3767507096021

$$$$

  SciTegic03161210572D

 31 34  0  0  0  0            999 V2000
   19.6152   -0.9750    0.0000 C   0  0
   19.6141   -1.8023    0.0000 C   0  0
   20.3289   -2.2152    0.0000 C   0  0
   21.0453   -1.8019    0.0000 C   0  0
   21.0425   -0.9713    0.0000 C   0  0
   20.3271   -0.5622    0.0000 C   0  0
   20.3246    0.2628    0.0000 N   0  0
   17.4806   -0.5666    0.0000 C   0  0
   17.4920   -2.2115    0.0000 N   0  0
   18.2061   -1.7899    0.0000 C   0  0
   18.1975   -0.9670    0.0000 N   0  0
   18.8993   -2.2143    0.0000 N   0  0
   16.7743   -1.8028    0.0000 C   0  0
   16.7654   -0.9815    0.0000 C   0  0
   15.9815   -0.7361    0.0000 N   0  0
   15.5059   -1.4058    0.0000 C   0  0
   15.9959   -2.0650    0.0000 N   0  0
   17.4704    0.2561    0.0000 C   0  0
   18.1832    0.6738    0.0000 C   0  0
   18.1768    1.4980    0.0000 C   0  0
   17.4584    1.9055    0.0000 C   0  0
   16.7450    1.4827    0.0000 C   0  0
   16.7549    0.6599    0.0000 C   0  0
   17.4506    2.7305    0.0000 O   0  0
   21.0379    0.6774    0.0000 C   0  0
   21.0354    1.5024    0.0000 C   0  0
   21.7536    0.2671    0.0000 O   0  0
   21.7486    1.9171    0.0000 N   0  0
   16.7323    3.1362    0.0000 C   0  0
   16.0258    1.8869    0.0000 O   0  0
   15.3162    1.4660    0.0000 C   0  0
  3  4  2  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 13  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  8 18  1  0
 11  8  1  0
 21 24  1  0
 10 12  1  0
  7 25  1  0
  5  6  2  0
 25 26  1  0
  2 12  1  0
 25 27  2  0
 13 14  1  0
 26 28  1  0
  6  1  1  0
 24 29  1  0
  1  2  2  0
 22 30  1  0
  6  7  1  0
 30 31  1  0
M  END

><pIC50 value against TTDC00187>
6.48148606012211

><pIC50 value against TTDS00090>
6.45593195564972

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
    3.1194  -20.8916    0.0000 C   0  0
    3.1182  -21.7190    0.0000 C   0  0
    3.8331  -22.1319    0.0000 C   0  0
    4.5495  -21.7185    0.0000 C   0  0
    4.5466  -20.8880    0.0000 C   0  0
    3.8313  -20.4789    0.0000 C   0  0
    3.8347  -22.9547    0.0000 C   0  0
    3.1185  -23.3664    0.0000 C   0  0
    3.1180  -24.1906    0.0000 C   0  0
    3.8329  -24.6041    0.0000 N   0  0
    4.5498  -24.1874    0.0000 C   0  0
    4.5469  -23.3645    0.0000 N   0  0
    5.2657  -24.5975    0.0000 N   0  0
    5.9788  -24.1827    0.0000 C   0  0
    6.6913  -24.5937    0.0000 C   0  0
    7.4039  -24.1795    0.0000 C   0  0
    7.4017  -23.3537    0.0000 C   0  0
    5.9711  -23.3602    0.0000 C   0  0
    5.2596  -20.4728    0.0000 O   0  0
    5.2564  -19.6478    0.0000 C   0  0
    5.9694  -19.2326    0.0000 C   0  0
    6.6854  -19.6424    0.0000 C   0  0
    6.6885  -20.4674    0.0000 C   0  0
    7.4045  -20.8772    0.0000 C   0  0
    7.4076  -21.7022    0.0000 N   0  0
    6.6947  -22.1174    0.0000 C   0  0
    6.6978  -22.9424    0.0000 C   0  0
    8.1236  -22.1120    0.0000 C   0  0
    8.1166  -22.9420    0.0000 O   0  0
    8.8306  -23.3554    0.0000 C   0  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00187>
6.55284196865778

><pIC50 value against TTDS00090>
7.18045606445813

$$$$

  SciTegic07061118172D

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

><pIC50 value against TTDC00187>
6.43179827593301

><pIC50 value against TTDS00090>
7.69897000433602

$$$$

  SciTegic04301217312D

 37 41  0  0  0  0            999 V2000
    4.0111  -10.8750    0.0000 C   0  0
    4.0099  -11.7023    0.0000 C   0  0
    4.7247  -12.1152    0.0000 C   0  0
    5.4412  -11.7019    0.0000 C   0  0
    5.4383  -10.8713    0.0000 C   0  0
    4.7229  -10.4622    0.0000 C   0  0
    4.7264  -12.9380    0.0000 C   0  0
    4.0102  -13.3497    0.0000 C   0  0
    4.0097  -14.1740    0.0000 C   0  0
    4.7246  -14.5875    0.0000 N   0  0
    5.4415  -14.1707    0.0000 C   0  0
    5.4385  -13.3478    0.0000 N   0  0
    6.1573  -14.5809    0.0000 N   0  0
    6.8704  -14.1660    0.0000 C   0  0
    7.5830  -14.5770    0.0000 C   0  0
    8.2956  -14.1629    0.0000 C   0  0
    8.2933  -13.3370    0.0000 C   0  0
    6.8628  -13.3435    0.0000 C   0  0
    6.1512  -10.4561    0.0000 O   0  0
    6.1481   -9.6311    0.0000 C   0  0
    6.8610   -9.2160    0.0000 C   0  0
    7.5770   -9.6258    0.0000 C   0  0
    7.5802  -10.4508    0.0000 C   0  0
    8.2962  -10.8606    0.0000 C   0  0
    8.2993  -11.6856    0.0000 N   0  0
    7.5864  -12.1007    0.0000 C   0  0
    7.5895  -12.9257    0.0000 C   0  0
    9.0153  -12.0954    0.0000 C   0  0
    9.0083  -12.9254    0.0000 O   0  0
    9.7223  -13.3387    0.0000 C   0  0
    9.7213  -14.1637    0.0000 C   0  0
   10.4352  -14.5771    0.0000 N   0  0
   10.4302  -15.4007    0.0000 C   0  0
   11.1400  -15.8140    0.0000 C   0  0
   11.8574  -15.4059    0.0000 C   0  0
   11.8604  -14.5800    0.0000 C   0  0
   11.1460  -14.1621    0.0000 C   0  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 32 33  1  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00187>
7.20760831050175

><pIC50 value against TTDS00090>
7.34678748622466

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDC00187>
5.54030602352203

><pIC50 value against TTDS00090>
5.48784946307797

$$$$

  SciTegic04301217312D

 35 38  0  0  0  0            999 V2000
    0.9875  -26.9208    0.0000 O   0  0
    0.5792  -26.2083    0.0000 S   0  0
    0.1663  -26.9182    0.0000 O   0  0
   -5.8473  -22.5166    0.0000 C   0  0
   -5.8484  -23.3440    0.0000 C   0  0
   -5.1336  -23.7569    0.0000 C   0  0
   -4.4172  -23.3435    0.0000 C   0  0
   -4.4200  -22.5130    0.0000 C   0  0
   -5.1354  -22.1039    0.0000 C   0  0
   -5.1319  -24.5797    0.0000 C   0  0
   -5.8481  -24.9914    0.0000 C   0  0
   -5.8487  -25.8156    0.0000 C   0  0
   -5.1338  -26.2291    0.0000 N   0  0
   -4.4168  -25.8124    0.0000 C   0  0
   -4.4198  -24.9895    0.0000 N   0  0
   -3.7010  -26.2225    0.0000 N   0  0
   -2.9879  -25.8077    0.0000 C   0  0
   -2.2754  -26.2187    0.0000 C   0  0
   -1.5627  -25.8045    0.0000 C   0  0
   -1.5650  -24.9787    0.0000 C   0  0
   -2.9955  -24.9852    0.0000 C   0  0
   -3.7071  -22.0978    0.0000 O   0  0
   -3.7102  -21.2728    0.0000 C   0  0
   -2.9973  -20.8576    0.0000 C   0  0
   -2.2813  -21.2674    0.0000 C   0  0
   -2.2782  -22.0924    0.0000 C   0  0
   -1.5622  -22.5022    0.0000 C   0  0
   -1.5591  -23.3272    0.0000 N   0  0
   -2.2720  -23.7424    0.0000 C   0  0
   -2.2689  -24.5674    0.0000 C   0  0
   -0.8430  -23.7370    0.0000 C   0  0
   -0.8471  -26.2150    0.0000 N   0  0
   -0.1338  -25.8005    0.0000 C   0  0
    1.2951  -25.7965    0.0000 C   0  0
    2.0108  -26.2070    0.0000 C   0  0
  9  4  1  0
 17 18  2  0
  3  2  2  0
 18 19  1  0
  5  6  1  0
 19 20  2  0
 20 30  1  0
 10 11  2  0
 30 21  2  0
 21 17  1  0
  8 22  1  0
 11 12  1  0
 22 23  1  0
  6  7  2  0
 23 24  1  0
 12 13  2  0
 24 25  1  0
  2  1  2  0
 25 26  2  0
 13 14  1  0
 26 27  1  0
  7  8  1  0
 27 28  1  0
 14 15  2  0
 28 29  1  0
 15 10  1  0
 29 30  1  0
  6 10  1  0
 28 31  1  0
  4  5  2  0
 19 32  1  0
 14 16  1  0
 32 33  1  0
 33  2  1  0
  8  9  2  0
  2 34  1  0
 16 17  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00187>
7.74472749489669

><pIC50 value against TTDS00090>
6.85387196432176

$$$$

  SciTegic03161210572D

 24 27  0  0  0  0            999 V2000
   13.1652   -0.6958    0.0000 C   0  0
   13.1641   -1.5232    0.0000 C   0  0
   13.8789   -1.9360    0.0000 C   0  0
   14.5953   -1.5227    0.0000 C   0  0
   14.5925   -0.6922    0.0000 C   0  0
   13.8771   -0.2830    0.0000 C   0  0
   13.8746    0.5420    0.0000 Cl  0  0
   11.0306   -0.2874    0.0000 C   0  0
   11.0420   -1.9323    0.0000 N   0  0
   11.7561   -1.5107    0.0000 C   0  0
   11.7475   -0.6879    0.0000 N   0  0
   12.4493   -1.9351    0.0000 N   0  0
   10.3243   -1.5236    0.0000 C   0  0
   10.3154   -0.7023    0.0000 C   0  0
    9.5315   -0.4569    0.0000 N   0  0
    9.0559   -1.1267    0.0000 C   0  0
    9.5459   -1.7858    0.0000 N   0  0
   11.0204    0.5353    0.0000 C   0  0
   11.7332    0.9530    0.0000 C   0  0
   11.7268    1.7772    0.0000 C   0  0
   11.0084    2.1847    0.0000 C   0  0
   10.2950    1.7619    0.0000 C   0  0
   10.3049    0.9391    0.0000 C   0  0
   11.0006    3.0096    0.0000 O   0  0
 10 12  1  0
  5  6  2  0
  2 12  1  0
 13 14  1  0
  6  1  1  0
  1  2  2  0
  6  7  1  0
  3  4  2  0
  8 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 13  1  0
 13  9  2  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
  2  3  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
 23 18  1  0
  8 18  1  0
 11  8  1  0
 21 24  1  0
M  END

><pIC50 value against TTDC00187>
6.08092190762393

><pIC50 value against TTDS00090>
5.13667713987954

$$$$

  SciTegic03161210572D

 31 35  0  0  0  0            999 V2000
    5.6069   -1.2291    0.0000 C   0  0
    5.6057   -2.0565    0.0000 C   0  0
    6.3206   -2.4694    0.0000 C   0  0
    7.0370   -2.0560    0.0000 C   0  0
    7.0341   -1.2255    0.0000 C   0  0
    6.3188   -0.8164    0.0000 C   0  0
    6.3163    0.0086    0.0000 C   0  0
    7.0295    0.4233    0.0000 N   0  0
    7.0271    1.2483    0.0000 C   0  0
    7.7452    0.0129    0.0000 C   0  0
    6.3114    1.6586    0.0000 C   0  0
    6.3089    2.4836    0.0000 C   0  0
    5.5932    2.8940    0.0000 C   0  0
    4.8800    2.4794    0.0000 C   0  0
    4.8824    1.6544    0.0000 O   0  0
    4.1692    1.2397    0.0000 C   0  0
    3.4569    1.6543    0.0000 C   0  0
    2.7441    1.2403    0.0000 C   0  0
    2.7461    0.4144    0.0000 C   0  0
    3.4669    0.0043    0.0000 C   0  0
    4.1767    0.4206    0.0000 C   0  0
    3.4722   -0.8207    0.0000 C   0  0
    3.4836   -2.4656    0.0000 N   0  0
    4.1977   -2.0440    0.0000 C   0  0
    4.1892   -1.2212    0.0000 N   0  0
    4.8909   -2.4684    0.0000 N   0  0
    2.7659   -2.0570    0.0000 C   0  0
    2.7571   -1.2357    0.0000 C   0  0
    1.9732   -0.9903    0.0000 N   0  0
    1.4976   -1.6600    0.0000 C   0  0
    1.9876   -2.3192    0.0000 N   0  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 16  1  0
  2  3  1  0
 20 22  1  0
 22 28  2  0
  9 11  1  0
 27 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
 25 22  1  0
 24 26  1  0
  6  1  1  0
  2 26  1  0
 27 28  1  0
 12 13  1  0
  1  2  2  0
 13 14  1  0
  6  7  1  0
 14 15  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 27  1  0
M  END

><pIC50 value against TTDC00187>
6.34678748622466

><pIC50 value against TTDS00090>
7.23657200643706

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
   -4.6139   -5.8375    0.0000 C   0  0
   -4.6151   -6.6648    0.0000 C   0  0
   -3.9003   -7.0777    0.0000 C   0  0
   -3.1838   -6.6644    0.0000 C   0  0
   -3.1867   -5.8338    0.0000 C   0  0
   -3.9021   -5.4247    0.0000 C   0  0
   -3.8986   -7.9005    0.0000 C   0  0
   -4.6148   -8.3122    0.0000 C   0  0
   -4.6153   -9.1365    0.0000 C   0  0
   -3.9004   -9.5500    0.0000 N   0  0
   -3.1835   -9.1332    0.0000 C   0  0
   -3.1865   -8.3103    0.0000 N   0  0
   -2.4677   -9.5434    0.0000 N   0  0
   -1.7546   -9.1285    0.0000 C   0  0
   -1.0420   -9.5395    0.0000 C   0  0
   -0.3294   -9.1254    0.0000 C   0  0
   -0.3317   -8.2995    0.0000 C   0  0
   -1.7622   -8.3060    0.0000 C   0  0
   -2.4738   -5.4186    0.0000 O   0  0
   -2.4769   -4.5936    0.0000 C   0  0
   -1.7640   -4.1785    0.0000 C   0  0
   -1.0480   -4.5883    0.0000 C   0  0
   -1.0448   -5.4133    0.0000 C   0  0
   -0.3288   -5.8231    0.0000 C   0  0
   -0.3257   -6.6481    0.0000 N   0  0
   -1.0386   -7.0632    0.0000 C   0  0
   -1.0355   -7.8882    0.0000 C   0  0
    0.3903   -7.0579    0.0000 C   0  0
   -3.9045   -4.5997    0.0000 O   0  0
   -4.6202   -4.1893    0.0000 C   0  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
  6 29  1  0
 13 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00187>
6.29242982390206

><pIC50 value against TTDS00090>
6.50863830616573

$$$$

  SciTegic04301217312D

 37 41  0  0  0  0            999 V2000
   17.8069   -3.9750    0.0000 C   0  0
   17.8057   -4.8023    0.0000 C   0  0
   18.5206   -5.2152    0.0000 C   0  0
   19.2370   -4.8019    0.0000 C   0  0
   19.2341   -3.9713    0.0000 C   0  0
   18.5188   -3.5622    0.0000 C   0  0
   18.5222   -6.0380    0.0000 C   0  0
   17.8060   -6.4497    0.0000 C   0  0
   17.8055   -7.2740    0.0000 C   0  0
   18.5204   -7.6875    0.0000 N   0  0
   19.2373   -7.2707    0.0000 C   0  0
   19.2344   -6.4478    0.0000 N   0  0
   19.9532   -7.6809    0.0000 N   0  0
   20.6663   -7.2660    0.0000 C   0  0
   21.3788   -7.6770    0.0000 C   0  0
   22.0914   -7.2629    0.0000 C   0  0
   22.0892   -6.4370    0.0000 C   0  0
   20.6586   -6.4435    0.0000 C   0  0
   19.9471   -3.5561    0.0000 O   0  0
   19.9439   -2.7311    0.0000 C   0  0
   20.6569   -2.3160    0.0000 C   0  0
   21.3729   -2.7258    0.0000 C   0  0
   21.3760   -3.5508    0.0000 C   0  0
   22.0920   -3.9606    0.0000 C   0  0
   22.0951   -4.7856    0.0000 N   0  0
   21.3822   -5.2007    0.0000 C   0  0
   21.3853   -6.0257    0.0000 C   0  0
   22.8111   -5.1954    0.0000 C   0  0
   22.8041   -6.0254    0.0000 O   0  0
   23.5181   -6.4387    0.0000 C   0  0
   23.5171   -7.2637    0.0000 C   0  0
   24.2311   -7.6771    0.0000 N   0  0
   24.2260   -8.5007    0.0000 C   0  0
   24.9359   -8.9140    0.0000 C   0  0
   25.6533   -8.5059    0.0000 O   0  0
   25.6563   -7.6800    0.0000 C   0  0
   24.9418   -7.2621    0.0000 C   0  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 32 33  1  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00187>
6.92081875395237

><pIC50 value against TTDS00090>
7.39794000867204

$$$$

  SciTegic04301217312D

 37 41  0  0  0  0            999 V2000
    2.9527  -22.4000    0.0000 C   0  0
    2.9516  -23.2273    0.0000 C   0  0
    3.6664  -23.6402    0.0000 C   0  0
    4.3828  -23.2269    0.0000 C   0  0
    4.3800  -22.3963    0.0000 C   0  0
    3.6646  -21.9872    0.0000 C   0  0
    3.6681  -24.4630    0.0000 C   0  0
    2.9519  -24.8747    0.0000 C   0  0
    2.9513  -25.6990    0.0000 C   0  0
    3.6662  -26.1125    0.0000 N   0  0
    4.3832  -25.6957    0.0000 C   0  0
    4.3802  -24.8728    0.0000 N   0  0
    5.0990  -26.1059    0.0000 N   0  0
    5.8121  -25.6910    0.0000 C   0  0
    6.5246  -26.1020    0.0000 C   0  0
    7.2373  -25.6879    0.0000 C   0  0
    7.2350  -24.8620    0.0000 C   0  0
    5.8045  -24.8685    0.0000 C   0  0
    5.0929  -21.9811    0.0000 O   0  0
    5.0898  -21.1561    0.0000 C   0  0
    5.8027  -20.7410    0.0000 C   0  0
    6.5187  -21.1508    0.0000 C   0  0
    6.5218  -21.9758    0.0000 C   0  0
    7.2378  -22.3856    0.0000 C   0  0
    7.2409  -23.2106    0.0000 N   0  0
    6.5280  -23.6257    0.0000 C   0  0
    6.5311  -24.4507    0.0000 C   0  0
    7.9570  -23.6204    0.0000 C   0  0
    7.9529  -26.0984    0.0000 N   0  0
    7.9552  -26.9234    0.0000 C   0  0
    7.2419  -27.3379    0.0000 O   0  0
    8.6708  -27.3339    0.0000 N   0  0
    8.6666  -28.1592    0.0000 C   0  0
    9.3781  -28.5697    0.0000 C   0  0
   10.0939  -28.1587    0.0000 O   0  0
   10.0935  -27.3327    0.0000 C   0  0
    9.3775  -26.9177    0.0000 C   0  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 16 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  2  0
 14 15  2  0
 30 32  1  0
 32 33  1  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
M  END

><pIC50 value against TTDC00187>
7.35654732351381

><pIC50 value against TTDS00090>
7.43179827593301

$$$$

  SciTegic11081110012D

 42 45  0  0  0  0            999 V2000
   15.3027   -2.7583    0.0000 C   0  0
   15.3016   -3.5857    0.0000 C   0  0
   16.0164   -3.9985    0.0000 C   0  0
   16.7328   -3.5852    0.0000 C   0  0
   16.7300   -2.7547    0.0000 C   0  0
   16.0146   -2.3455    0.0000 C   0  0
   14.5798   -2.3293    0.0000 C   0  0
   16.0135   -1.5192    0.0000 C   0  0
   16.0154   -0.6952    0.0000 C   0  0
   16.0173    0.1298    0.0000 C   0  0
   17.4480   -3.9966    0.0000 C   0  0
   17.4492   -4.8216    0.0000 O   0  0
   18.1618   -3.5829    0.0000 N   0  0
   18.8769   -3.9943    0.0000 C   0  0
   18.8735   -4.8178    0.0000 C   0  0
   19.5878   -5.2291    0.0000 C   0  0
   20.3026   -4.8154    0.0000 C   0  0
   20.2986   -3.9861    0.0000 C   0  0
   19.5838   -3.5785    0.0000 C   0  0
   19.5887   -6.0541    0.0000 C   0  0
   18.8747   -6.4673    0.0000 F   0  0
   20.3036   -6.4658    0.0000 F   0  0
   19.5833   -6.8750    0.0000 F   0  0
   21.0183   -5.2258    0.0000 C   0  0
   21.7315   -4.8112    0.0000 N   0  0
   22.4430   -5.2245    0.0000 C   0  0
   23.1541   -4.8135    0.0000 C   0  0
   23.1560   -3.9881    0.0000 N   0  0
   22.4405   -3.5755    0.0000 C   0  0
   21.7231   -3.9882    0.0000 C   0  0
   23.8708   -3.5762    0.0000 C   0  0
   16.6867    0.6185    0.0000 C   0  0
   16.4336    1.4038    0.0000 N   0  0
   15.6085    1.4057    0.0000 C   0  0
   15.3519    0.6216    0.0000 N   0  0
   14.5660    0.3708    0.0000 C   0  0
   15.1251    2.0742    0.0000 C   0  0
   15.4623    2.8271    0.0000 N   0  0
   14.3044    1.9898    0.0000 O   0  0
   24.5850   -3.9894    0.0000 C   0  0
   25.2998   -3.5775    0.0000 O   0  0
   14.9789    3.4956    0.0000 C   0  0
  9 10  1  0
 20 21  1  0
  2  3  1  0
 20 22  1  0
  4 11  1  0
 20 23  1  0
  5  6  2  0
 17 24  1  0
 11 12  2  0
 24 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 14 15  2  0
 28 31  1  0
 10 32  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 35 10  1  0
 35 36  1  0
 17 18  1  0
 34 37  1  0
  8  9  3  0
 37 38  1  0
 18 19  2  0
 37 39  2  0
 19 14  1  0
 31 40  1  0
  4  5  1  0
 40 41  1  0
 16 20  1  0
 38 42  1  0
M  END

><pIC50 value against TTDC00187>
6.27083521030723

><pIC50 value against TTDS00090>
8.69897000433602

$$$$

  SciTegic04301217312D

 38 42  0  0  0  0            999 V2000
   -5.6223   -9.8125    0.0000 C   0  0
   -5.6234  -10.6398    0.0000 C   0  0
   -4.9086  -11.0527    0.0000 C   0  0
   -4.1922  -10.6394    0.0000 C   0  0
   -4.1950   -9.8088    0.0000 C   0  0
   -4.9104   -9.3997    0.0000 C   0  0
   -4.9069  -11.8755    0.0000 C   0  0
   -5.6231  -12.2872    0.0000 C   0  0
   -5.6237  -13.1115    0.0000 C   0  0
   -4.9088  -13.5250    0.0000 N   0  0
   -4.1918  -13.1082    0.0000 C   0  0
   -4.1948  -12.2853    0.0000 N   0  0
   -3.4760  -13.5184    0.0000 N   0  0
   -2.7629  -13.1035    0.0000 C   0  0
   -2.0504  -13.5145    0.0000 C   0  0
   -1.3377  -13.1004    0.0000 C   0  0
   -1.3400  -12.2745    0.0000 C   0  0
   -2.7705  -12.2810    0.0000 C   0  0
   -3.4821   -9.3936    0.0000 O   0  0
   -3.4852   -8.5686    0.0000 C   0  0
   -2.7723   -8.1535    0.0000 C   0  0
   -2.0563   -8.5633    0.0000 C   0  0
   -2.0532   -9.3883    0.0000 C   0  0
   -1.3372   -9.7981    0.0000 C   0  0
   -1.3341  -10.6231    0.0000 N   0  0
   -2.0470  -11.0382    0.0000 C   0  0
   -2.0439  -11.8632    0.0000 C   0  0
   -0.6180  -11.0329    0.0000 C   0  0
   -0.6250  -11.8629    0.0000 O   0  0
    0.0889  -12.2762    0.0000 C   0  0
    0.0879  -13.1012    0.0000 C   0  0
    0.8019  -13.5146    0.0000 N   0  0
    0.7968  -14.3382    0.0000 C   0  0
    1.5067  -14.7515    0.0000 C   0  0
    2.2241  -14.3434    0.0000 N   0  0
    2.2271  -13.5175    0.0000 C   0  0
    1.5127  -13.0996    0.0000 C   0  0
    2.9365  -14.7595    0.0000 C   0  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 32 33  1  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
 32 37  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
  8  9  1  0
 35 38  1  0
M  END

><pIC50 value against TTDC00187>
6.65757731917779

><pIC50 value against TTDS00090>
6.60205999132796

$$$$

  SciTegic01091216402D

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

><pIC50 value against TTDC00187>
6.22914798835786

><pIC50 value against TTDS00090>
7.92081875395237

$$$$

  SciTegic04301217312D

 31 34  0  0  0  0            999 V2000
    1.9444  -14.9958    0.0000 C   0  0
    1.9432  -15.8232    0.0000 C   0  0
    2.6581  -16.2360    0.0000 C   0  0
    3.3745  -15.8227    0.0000 C   0  0
    3.3716  -14.9922    0.0000 C   0  0
    2.6563  -14.5830    0.0000 C   0  0
    2.6597  -17.0588    0.0000 C   0  0
    1.9435  -17.4706    0.0000 C   0  0
    1.9430  -18.2948    0.0000 C   0  0
    2.6579  -18.7083    0.0000 N   0  0
    3.3748  -18.2915    0.0000 C   0  0
    3.3719  -17.4687    0.0000 N   0  0
    4.0907  -18.7017    0.0000 N   0  0
    4.8038  -18.2868    0.0000 C   0  0
    5.5163  -18.6979    0.0000 C   0  0
    6.2289  -18.2837    0.0000 C   0  0
    6.2267  -17.4578    0.0000 C   0  0
    4.7961  -17.4644    0.0000 C   0  0
    4.0846  -14.5770    0.0000 O   0  0
    4.0814  -13.7520    0.0000 C   0  0
    4.7944  -13.3368    0.0000 C   0  0
    5.5104  -13.7466    0.0000 C   0  0
    5.5135  -14.5716    0.0000 C   0  0
    6.2295  -14.9814    0.0000 C   0  0
    6.2326  -15.8064    0.0000 N   0  0
    5.5197  -16.2216    0.0000 C   0  0
    5.5228  -17.0466    0.0000 C   0  0
    6.9486  -16.2162    0.0000 C   0  0
    7.6615  -15.8010    0.0000 C   0  0
    8.3776  -16.2108    0.0000 O   0  0
    8.3807  -17.0358    0.0000 C   0  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
M  END

><pIC50 value against TTDC00187>
5.79588001734407

><pIC50 value against TTDS00090>
6.30980391997149

$$$$

  SciTegic04301217312D

 38 42  0  0  0  0            999 V2000
   -6.0944  -15.8750    0.0000 C   0  0
   -6.0932  -16.7023    0.0000 C   0  0
   -5.3753  -17.1152    0.0000 C   0  0
   -4.6588  -16.7019    0.0000 C   0  0
   -4.6617  -15.8713    0.0000 C   0  0
   -5.3771  -15.4622    0.0000 C   0  0
   -5.3736  -17.9380    0.0000 C   0  0
   -6.0935  -18.3497    0.0000 C   0  0
   -6.0930  -19.1740    0.0000 C   0  0
   -5.3754  -19.5875    0.0000 N   0  0
   -4.6585  -19.1707    0.0000 C   0  0
   -4.6615  -18.3478    0.0000 N   0  0
   -3.9427  -19.5809    0.0000 N   0  0
   -3.2296  -19.1660    0.0000 C   0  0
   -2.5170  -19.5770    0.0000 C   0  0
   -1.8044  -19.1629    0.0000 C   0  0
   -1.8067  -18.3370    0.0000 C   0  0
   -3.2372  -18.3435    0.0000 C   0  0
   -3.9488  -15.4561    0.0000 O   0  0
   -3.9519  -14.6311    0.0000 C   0  0
   -3.2390  -14.2160    0.0000 C   0  0
   -2.5230  -14.6258    0.0000 C   0  0
   -2.5198  -15.4508    0.0000 C   0  0
   -1.8038  -15.8606    0.0000 C   0  0
   -1.8007  -16.6856    0.0000 N   0  0
   -2.5136  -17.1007    0.0000 C   0  0
   -2.5105  -17.9257    0.0000 C   0  0
   -1.0847  -17.0954    0.0000 C   0  0
   -1.0917  -17.9254    0.0000 O   0  0
   -0.3777  -18.3387    0.0000 C   0  0
   -0.3787  -19.1637    0.0000 C   0  0
    0.3352  -19.5771    0.0000 N   0  0
    0.4225  -20.3953    0.0000 C   0  0
    1.2293  -20.5679    0.0000 C   0  0
    1.6427  -19.8538    0.0000 C   0  0
    1.0914  -19.2402    0.0000 C   0  0
   -0.3718  -16.6802    0.0000 C   0  0
    0.3375  -16.2658    0.0000 N   0  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 32 33  1  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 17 27  1  0
 28 37  1  0
  8  9  1  0
 37 38  3  0
M  END

><pIC50 value against TTDC00187>
6.82390874094432

><pIC50 value against TTDS00090>
7.53760200210104

$$$$

  SciTegic03161210572D

 29 32  0  0  0  0            999 V2000
   -1.8014   -1.3500    0.0000 C   0  0
   -1.8026   -2.1773    0.0000 C   0  0
   -1.0878   -2.5902    0.0000 C   0  0
   -0.3713   -2.1769    0.0000 C   0  0
   -0.3742   -1.3463    0.0000 C   0  0
   -1.0896   -0.9372    0.0000 C   0  0
   -1.0920   -0.1122    0.0000 C   0  0
   -0.3788    0.3024    0.0000 N   0  0
   -0.3813    1.1274    0.0000 C   0  0
    0.3369   -0.1079    0.0000 C   0  0
   -1.0970    1.5378    0.0000 C   0  0
   -1.0994    2.3628    0.0000 C   0  0
   -1.8151    2.7732    0.0000 C   0  0
   -2.5284    2.3585    0.0000 C   0  0
   -2.5259    1.5335    0.0000 O   0  0
   -3.2391    1.1189    0.0000 C   0  0
   -3.9515    1.5334    0.0000 C   0  0
   -4.6642    1.1195    0.0000 C   0  0
   -4.6622    0.2936    0.0000 C   0  0
   -3.9415   -0.1166    0.0000 C   0  0
   -3.2317    0.2997    0.0000 C   0  0
   -3.9361   -0.9416    0.0000 C   0  0
   -4.6474   -1.3536    0.0000 C   0  0
   -4.6424   -2.1778    0.0000 C   0  0
   -3.9247   -2.5865    0.0000 N   0  0
   -3.2106   -2.1649    0.0000 C   0  0
   -3.2191   -1.3420    0.0000 N   0  0
   -2.5174   -2.5893    0.0000 N   0  0
   -5.3634   -0.9438    0.0000 C   0  0
  6  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  1  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  8  9  1  0
 18 19  2  0
  4  5  1  0
 19 20  1  0
  8 10  1  0
 20 21  2  0
 21 16  1  0
  2  3  1  0
 20 22  1  0
  9 11  1  0
 22 23  2  0
  5  6  2  0
 23 24  1  0
 11 12  2  0
 24 25  2  0
  6  1  1  0
 25 26  1  0
 12 13  1  0
 26 27  2  0
 27 22  1  0
 26 28  1  0
  1  2  2  0
  2 28  1  0
 13 14  1  0
 23 29  1  0
M  END

><pIC50 value against TTDC00187>
6.74472749489669

><pIC50 value against TTDS00090>
7.65757731917779

$$$$

  SciTegic04301217312D

 29 32  0  0  0  0            999 V2000
   17.4111  -17.5083    0.0000 C   0  0
   17.4099  -18.3357    0.0000 C   0  0
   18.1247  -18.7485    0.0000 C   0  0
   18.8412  -18.3352    0.0000 C   0  0
   18.8383  -17.5047    0.0000 C   0  0
   18.1229  -17.0955    0.0000 C   0  0
   18.1264  -19.5713    0.0000 C   0  0
   17.4102  -19.9831    0.0000 C   0  0
   17.4097  -20.8073    0.0000 C   0  0
   18.1246  -21.2208    0.0000 N   0  0
   18.8415  -20.8040    0.0000 C   0  0
   18.8385  -19.9812    0.0000 N   0  0
   19.5573  -21.2142    0.0000 N   0  0
   20.2704  -20.7993    0.0000 C   0  0
   20.9830  -21.2104    0.0000 C   0  0
   21.6956  -20.7962    0.0000 C   0  0
   21.6933  -19.9703    0.0000 C   0  0
   20.2628  -19.9769    0.0000 C   0  0
   19.5512  -17.0895    0.0000 O   0  0
   19.5481  -16.2645    0.0000 C   0  0
   20.2610  -15.8493    0.0000 C   0  0
   20.9770  -16.2591    0.0000 C   0  0
   20.9802  -17.0841    0.0000 C   0  0
   21.6962  -17.4939    0.0000 C   0  0
   21.6993  -18.3189    0.0000 N   0  0
   20.9864  -18.7341    0.0000 C   0  0
   20.9895  -19.5591    0.0000 C   0  0
   22.4153  -18.7287    0.0000 C   0  0
   22.4112  -21.2067    0.0000 N   0  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 16 29  1  0
M  END

><pIC50 value against TTDC00187>
7.30102999566398

><pIC50 value against TTDS00090>
7.72124639904717

$$$$

  SciTegic04301217312D

 27 30  0  0  0  0            999 V2000
   -5.4723   -3.2000    0.0000 C   0  0
   -5.4734   -4.0273    0.0000 C   0  0
   -4.7586   -4.4402    0.0000 C   0  0
   -4.0422   -4.0269    0.0000 C   0  0
   -4.0450   -3.1963    0.0000 C   0  0
   -4.7604   -2.7872    0.0000 C   0  0
   -4.7569   -5.2630    0.0000 C   0  0
   -5.4731   -5.6747    0.0000 C   0  0
   -5.4737   -6.4990    0.0000 C   0  0
   -4.7588   -6.9125    0.0000 N   0  0
   -4.0418   -6.4957    0.0000 C   0  0
   -4.0448   -5.6728    0.0000 N   0  0
   -3.3260   -6.9059    0.0000 N   0  0
   -2.6129   -6.4910    0.0000 C   0  0
   -1.9004   -6.9020    0.0000 C   0  0
   -1.1877   -6.4879    0.0000 C   0  0
   -1.1900   -5.6620    0.0000 C   0  0
   -2.6205   -5.6685    0.0000 C   0  0
   -3.3321   -2.7811    0.0000 O   0  0
   -3.3352   -1.9561    0.0000 C   0  0
   -2.6223   -1.5410    0.0000 C   0  0
   -1.9063   -1.9508    0.0000 C   0  0
   -1.9032   -2.7758    0.0000 C   0  0
   -1.1872   -3.1856    0.0000 C   0  0
   -1.1841   -4.0106    0.0000 N   0  0
   -1.8970   -4.4257    0.0000 C   0  0
   -1.8939   -5.2507    0.0000 C   0  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
M  END

><pIC50 value against TTDC00187>
6.82390874094432

><pIC50 value against TTDS00090>
6.95860731484177

$$$$

  SciTegic04301217312D

 40 44  0  0  0  0            999 V2000
   12.7027  -10.4708    0.0000 C   0  0
   12.7016  -11.2982    0.0000 C   0  0
   13.4164  -11.7110    0.0000 C   0  0
   14.1328  -11.2977    0.0000 C   0  0
   14.1300  -10.4672    0.0000 C   0  0
   13.4146  -10.0580    0.0000 C   0  0
   13.4181  -12.5338    0.0000 C   0  0
   12.7019  -12.9456    0.0000 C   0  0
   12.7013  -13.7698    0.0000 C   0  0
   13.4162  -14.1833    0.0000 N   0  0
   14.1332  -13.7665    0.0000 C   0  0
   14.1302  -12.9437    0.0000 N   0  0
   14.8490  -14.1767    0.0000 N   0  0
   15.5621  -13.7618    0.0000 C   0  0
   16.2746  -14.1729    0.0000 C   0  0
   16.9873  -13.7587    0.0000 C   0  0
   16.9850  -12.9328    0.0000 C   0  0
   15.5545  -12.9394    0.0000 C   0  0
   14.8429  -10.0520    0.0000 O   0  0
   14.8398   -9.2270    0.0000 C   0  0
   15.5527   -8.8118    0.0000 C   0  0
   16.2687   -9.2216    0.0000 C   0  0
   16.2718  -10.0466    0.0000 C   0  0
   16.9878  -10.4564    0.0000 C   0  0
   16.9909  -11.2814    0.0000 N   0  0
   16.2780  -11.6966    0.0000 C   0  0
   16.2811  -12.5216    0.0000 C   0  0
   17.7070  -11.6912    0.0000 C   0  0
   17.7000  -12.5212    0.0000 O   0  0
   18.4139  -12.9346    0.0000 C   0  0
   18.4129  -13.7596    0.0000 C   0  0
   19.1269  -14.1729    0.0000 N   0  0
   19.2142  -14.9912    0.0000 C   0  0
   20.0210  -15.1637    0.0000 C   0  0
   20.4344  -14.4497    0.0000 C   0  0
   19.8830  -13.8360    0.0000 C   0  0
   18.4199  -11.2760    0.0000 C   0  0
   19.1359  -11.6858    0.0000 F   0  0
   18.4168  -10.4510    0.0000 F   0  0
   19.0000  -10.6875    0.0000 F   0  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 32 33  1  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
 17 27  1  0
 28 37  1  0
  8  9  1  0
 37 38  1  0
 27 18  2  0
 37 39  1  0
 18 14  1  0
 37 40  1  0
M  END

><pIC50 value against TTDC00187>
6.65757731917779

><pIC50 value against TTDS00090>
6.95860731484177

$$$$

  SciTegic04301217312D

 36 40  0  0  0  0            999 V2000
    9.4694   -4.1541    0.0000 C   0  0
    9.4682   -4.9815    0.0000 C   0  0
   10.1831   -5.3944    0.0000 C   0  0
   10.8995   -4.9810    0.0000 C   0  0
   10.8966   -4.1505    0.0000 C   0  0
   10.1813   -3.7414    0.0000 C   0  0
   10.1847   -6.2172    0.0000 C   0  0
    9.4685   -6.6289    0.0000 C   0  0
    9.4680   -7.4531    0.0000 C   0  0
   10.1829   -7.8666    0.0000 N   0  0
   10.8998   -7.4499    0.0000 C   0  0
   10.8969   -6.6270    0.0000 N   0  0
   11.6157   -7.8600    0.0000 N   0  0
   12.3288   -7.4452    0.0000 C   0  0
   13.0413   -7.8562    0.0000 C   0  0
   13.7539   -7.4420    0.0000 C   0  0
   13.7517   -6.6162    0.0000 C   0  0
   12.3211   -6.6227    0.0000 C   0  0
   11.6096   -3.7353    0.0000 O   0  0
   11.6064   -2.9103    0.0000 C   0  0
   12.3194   -2.4951    0.0000 C   0  0
   13.0354   -2.9049    0.0000 C   0  0
   13.0385   -3.7299    0.0000 C   0  0
   13.7545   -4.1397    0.0000 C   0  0
   13.7576   -4.9647    0.0000 N   0  0
   13.0447   -5.3799    0.0000 C   0  0
   13.0478   -6.2049    0.0000 C   0  0
   14.4736   -5.3745    0.0000 C   0  0
   14.4666   -6.2045    0.0000 O   0  0
   15.1806   -6.6179    0.0000 C   0  0
   15.1796   -7.4429    0.0000 C   0  0
   15.8936   -7.8563    0.0000 N   0  0
   15.9809   -8.6745    0.0000 C   0  0
   16.7876   -8.8470    0.0000 C   0  0
   17.2010   -8.1330    0.0000 C   0  0
   16.6497   -7.5193    0.0000 C   0  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
 32 33  1  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 32  1  0
M  END

><pIC50 value against TTDC00187>
7.2518119729938

><pIC50 value against TTDS00090>
7.45593195564972

$$$$

  SciTegic04301217312D

 28 31  0  0  0  0            999 V2000
   14.5986   -3.4041    0.0000 C   0  0
   14.5974   -4.2315    0.0000 C   0  0
   15.3122   -4.6444    0.0000 C   0  0
   16.0287   -4.2310    0.0000 C   0  0
   16.0258   -3.4005    0.0000 C   0  0
   15.3104   -2.9914    0.0000 C   0  0
   15.3139   -5.4672    0.0000 C   0  0
   14.5977   -5.8789    0.0000 C   0  0
   14.5972   -6.7031    0.0000 C   0  0
   15.3121   -7.1166    0.0000 N   0  0
   16.0290   -6.6999    0.0000 C   0  0
   16.0260   -5.8770    0.0000 N   0  0
   16.7448   -7.1100    0.0000 N   0  0
   17.4579   -6.6952    0.0000 C   0  0
   18.1705   -7.1062    0.0000 C   0  0
   18.8831   -6.6920    0.0000 C   0  0
   18.8808   -5.8662    0.0000 C   0  0
   17.4503   -5.8727    0.0000 C   0  0
   16.7387   -2.9853    0.0000 C   0  0
   16.7356   -2.1603    0.0000 N   0  0
   17.4485   -1.7451    0.0000 C   0  0
   18.1645   -2.1549    0.0000 C   0  0
   18.1677   -2.9799    0.0000 C   0  0
   18.8837   -3.3897    0.0000 C   0  0
   18.8868   -4.2147    0.0000 O   0  0
   18.1739   -4.6299    0.0000 C   0  0
   18.1770   -5.4549    0.0000 C   0  0
   16.0196   -1.7505    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 20 28  1  0
M  END

><pIC50 value against TTDC00187>
6.63827216398241

><pIC50 value against TTDS00090>
6.50863830616573

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00187>
8.32790214206428

><pIC50 value against TTDS00090>
9.74472749489669

$$$$

  SciTegic04301217312D

 26 29  0  0  0  0            999 V2000
   15.6652    2.6042    0.0000 C   0  0
   15.6641    1.7768    0.0000 C   0  0
   16.3789    1.3640    0.0000 C   0  0
   17.0953    1.7773    0.0000 C   0  0
   17.0925    2.6078    0.0000 C   0  0
   16.3771    3.0170    0.0000 C   0  0
   16.3806    0.5412    0.0000 C   0  0
   15.6644    0.1294    0.0000 C   0  0
   15.6638   -0.6948    0.0000 C   0  0
   16.3787   -1.1083    0.0000 N   0  0
   17.0957   -0.6915    0.0000 C   0  0
   17.0927    0.1313    0.0000 N   0  0
   17.8115   -1.1017    0.0000 N   0  0
   18.5246   -0.6868    0.0000 C   0  0
   19.2371   -1.0979    0.0000 C   0  0
   19.9498   -0.6837    0.0000 C   0  0
   19.9475    0.1422    0.0000 C   0  0
   18.5170    0.1356    0.0000 C   0  0
   17.8054    3.0230    0.0000 O   0  0
   17.8023    3.8480    0.0000 C   0  0
   18.5152    4.2701    0.0000 C   0  0
   19.2312    3.8534    0.0000 C   0  0
   19.2343    3.0284    0.0000 C   0  0
   19.9503    2.6186    0.0000 C   0  0
   19.9534    1.7936    0.0000 N   0  0
   19.2436    0.5534    0.0000 C   0  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 26  1  0
  8  9  1  0
 26 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00187>
5.48148606012211

><pIC50 value against TTDS00090>
5.53760200210104

$$$$

  SciTegic04301217312D

 38 42  0  0  0  0            999 V2000
    2.1944  -16.6541    0.0000 C   0  0
    2.1932  -17.4815    0.0000 C   0  0
    2.9081  -17.8944    0.0000 C   0  0
    3.6245  -17.4810    0.0000 C   0  0
    3.6216  -16.6505    0.0000 C   0  0
    2.9063  -16.2414    0.0000 C   0  0
    2.9097  -18.7172    0.0000 C   0  0
    2.1935  -19.1289    0.0000 C   0  0
    2.1930  -19.9531    0.0000 C   0  0
    2.9079  -20.3666    0.0000 N   0  0
    3.6248  -19.9499    0.0000 C   0  0
    3.6219  -19.1270    0.0000 N   0  0
    4.3407  -20.3600    0.0000 N   0  0
    5.0538  -19.9452    0.0000 C   0  0
    5.7663  -20.3562    0.0000 C   0  0
    6.4789  -19.9420    0.0000 C   0  0
    6.4767  -19.1162    0.0000 C   0  0
    5.0461  -19.1227    0.0000 C   0  0
    4.3346  -16.2353    0.0000 O   0  0
    4.3314  -15.4103    0.0000 C   0  0
    5.0444  -14.9951    0.0000 C   0  0
    5.7604  -15.4049    0.0000 C   0  0
    5.7635  -16.2299    0.0000 C   0  0
    6.4795  -16.6397    0.0000 C   0  0
    6.4826  -17.4647    0.0000 N   0  0
    5.7697  -17.8799    0.0000 C   0  0
    7.1986  -17.8745    0.0000 C   0  0
    7.1916  -18.7045    0.0000 O   0  0
    7.9056  -19.1179    0.0000 C   0  0
    7.9046  -19.9429    0.0000 C   0  0
    8.6186  -20.3563    0.0000 N   0  0
    8.7059  -21.1745    0.0000 C   0  0
    9.5126  -21.3470    0.0000 C   0  0
    9.9260  -20.6330    0.0000 C   0  0
    9.3747  -20.0193    0.0000 C   0  0
    7.1945  -20.3525    0.0000 O   0  0
    7.1969  -21.1775    0.0000 C   0  0
    5.7728  -18.7049    0.0000 C   0  0
 38 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 25 27  1  0
 11 13  1  0
 17 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 31 32  1  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 31  1  0
 16 17  2  0
 16 36  1  0
 17 38  1  0
 36 37  1  0
  8  9  1  0
 26 38  1  0
M  END

><pIC50 value against TTDC00187>
6.67778070526608

><pIC50 value against TTDS00090>
7.0087739243075

$$$$

  SciTegic04301217312D

 35 38  0  0  0  0            999 V2000
   10.2361  -17.2041    0.0000 C   0  0
   10.2349  -18.0315    0.0000 C   0  0
   10.9497  -18.4444    0.0000 C   0  0
   11.6662  -18.0310    0.0000 C   0  0
   11.6633  -17.2005    0.0000 C   0  0
   10.9479  -16.7914    0.0000 C   0  0
   10.9514  -19.2672    0.0000 C   0  0
   10.2352  -19.6789    0.0000 C   0  0
   10.2347  -20.5031    0.0000 C   0  0
   10.9496  -20.9166    0.0000 N   0  0
   11.6665  -20.4999    0.0000 C   0  0
   11.6635  -19.6770    0.0000 N   0  0
   12.3823  -20.9100    0.0000 N   0  0
   13.0954  -20.4952    0.0000 C   0  0
   13.8080  -20.9062    0.0000 C   0  0
   14.5206  -20.4920    0.0000 C   0  0
   14.5183  -19.6662    0.0000 C   0  0
   13.0878  -19.6727    0.0000 C   0  0
   12.3762  -16.7853    0.0000 O   0  0
   12.3731  -15.9603    0.0000 C   0  0
   13.0860  -15.5451    0.0000 C   0  0
   13.8020  -15.9549    0.0000 C   0  0
   13.8052  -16.7799    0.0000 C   0  0
   14.5212  -17.1897    0.0000 C   0  0
   14.5243  -18.0147    0.0000 N   0  0
   13.8114  -18.4299    0.0000 C   0  0
   13.8145  -19.2549    0.0000 C   0  0
   15.2403  -18.4245    0.0000 C   0  0
   15.2362  -20.9025    0.0000 N   0  0
   15.2385  -21.7275    0.0000 C   0  0
   15.9542  -22.1380    0.0000 C   0  0
   14.5252  -22.1420    0.0000 O   0  0
   15.9565  -22.9630    0.0000 F   0  0
   16.6675  -21.7235    0.0000 F   0  0
   16.6625  -22.5500    0.0000 F   0  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 16 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 30 32  2  0
  7  8  2  0
 31 33  1  0
 15 16  1  0
 31 34  1  0
 31 35  1  0
M  END

><pIC50 value against TTDC00187>
7.30102999566398

><pIC50 value against TTDS00090>
7.63827216398241

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
    4.2879  -26.9909    0.0000 N   0  0
    4.9610  -27.4673    0.0000 N   0  0
    5.6222  -26.9743    0.0000 C   0  0
    5.3576  -26.1931    0.0000 C   0  0
    4.5329  -26.2035    0.0000 C   0  0
    5.7547  -25.4679    0.0000 N   0  0
    6.5808  -25.4490    0.0000 N   0  0
    6.9777  -24.7242    0.0000 C   0  0
    6.4112  -27.2198    0.0000 O   0  0
    4.1195  -25.4879    0.0000 C   0  0
    4.5333  -24.7741    0.0000 C   0  0
    4.1207  -24.0590    0.0000 N   0  0
    3.2936  -24.0586    0.0000 C   0  0
    2.8805  -24.7794    0.0000 C   0  0
    3.2956  -25.4917    0.0000 C   0  0
    7.8015  -24.7075    0.0000 C   0  0
    8.1982  -23.9833    0.0000 C   0  0
    7.7687  -23.2764    0.0000 C   0  0
    6.9384  -23.2979    0.0000 C   0  0
    6.5454  -24.0224    0.0000 C   0  0
    2.8853  -26.2090    0.0000 O   0  0
    2.0590  -26.2124    0.0000 C   0  0
 10 11  2  0
  1  2  1  0
 11 12  1  0
  4  6  2  0
 12 13  2  0
 13 14  1  0
  6  7  1  0
 14 15  2  0
 15 10  1  0
  2  3  1  0
  8 16  2  0
  7  8  1  0
 16 17  1  0
  3  4  1  0
 17 18  2  0
  3  9  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20  8  1  0
  5 10  1  0
 15 21  1  0
  5  1  2  0
 21 22  1  0
M  END

><pIC50 value against TTDC00187>
5.45593195564972

><pIC50 value against TTDS00090>
6.53760200210104

$$$$

  SciTegic04301217312D

 28 31  0  0  0  0            999 V2000
    1.3527   -3.3666    0.0000 C   0  0
    1.3516   -4.1940    0.0000 C   0  0
    2.0664   -4.6069    0.0000 C   0  0
    2.7828   -4.1935    0.0000 C   0  0
    2.7800   -3.3630    0.0000 C   0  0
    2.0646   -2.9539    0.0000 C   0  0
    2.0681   -5.4297    0.0000 C   0  0
    1.3519   -5.8414    0.0000 C   0  0
    1.3513   -6.6656    0.0000 C   0  0
    2.0662   -7.0791    0.0000 N   0  0
    2.7832   -6.6624    0.0000 C   0  0
    2.7802   -5.8395    0.0000 N   0  0
    3.4990   -7.0725    0.0000 N   0  0
    4.2121   -6.6577    0.0000 C   0  0
    4.9246   -7.0687    0.0000 C   0  0
    5.6373   -6.6545    0.0000 C   0  0
    5.6350   -5.8287    0.0000 C   0  0
    4.2045   -5.8352    0.0000 C   0  0
    3.4929   -2.9478    0.0000 O   0  0
    3.4898   -2.1228    0.0000 C   0  0
    4.2027   -1.7076    0.0000 C   0  0
    4.9187   -2.1174    0.0000 C   0  0
    4.9218   -2.9424    0.0000 C   0  0
    5.6378   -3.3522    0.0000 C   0  0
    5.6409   -4.1772    0.0000 N   0  0
    4.9280   -4.5924    0.0000 C   0  0
    4.9311   -5.4174    0.0000 C   0  0
    6.3569   -4.5870    0.0000 C   0  0
 11 13  1  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 25 28  1  0
M  END

><pIC50 value against TTDC00187>
7.13667713987954

><pIC50 value against TTDS00090>
7.2518119729938

$$$$

  SciTegic04301217312D

 36 39  0  0  0  0            999 V2000
    0.9486   -3.9208    0.0000 C   0  0
    0.9474   -4.7482    0.0000 C   0  0
    1.6622   -5.1610    0.0000 C   0  0
    2.3787   -4.7477    0.0000 C   0  0
    2.3758   -3.9172    0.0000 C   0  0
    1.6604   -3.5080    0.0000 C   0  0
    1.6639   -5.9838    0.0000 C   0  0
    0.9477   -6.3956    0.0000 C   0  0
    0.9472   -7.2198    0.0000 C   0  0
    1.6621   -7.6333    0.0000 N   0  0
    2.3790   -7.2165    0.0000 C   0  0
    2.3760   -6.3937    0.0000 N   0  0
    3.0948   -7.6267    0.0000 N   0  0
    3.8079   -7.2118    0.0000 C   0  0
    4.5205   -7.6229    0.0000 C   0  0
    5.2331   -7.2087    0.0000 C   0  0
    5.2308   -6.3828    0.0000 C   0  0
    3.8003   -6.3894    0.0000 C   0  0
    3.0887   -3.5020    0.0000 O   0  0
    3.0856   -2.6770    0.0000 C   0  0
    3.7985   -2.2618    0.0000 C   0  0
    4.5145   -2.6716    0.0000 C   0  0
    4.5177   -3.4966    0.0000 C   0  0
    5.2337   -3.9064    0.0000 C   0  0
    5.2368   -4.7314    0.0000 N   0  0
    4.5239   -5.1466    0.0000 C   0  0
    4.5270   -5.9716    0.0000 C   0  0
    5.9528   -5.1412    0.0000 C   0  0
    5.9458   -5.9712    0.0000 O   0  0
    6.6598   -6.3846    0.0000 C   0  0
    6.6588   -7.2096    0.0000 C   0  0
    7.3727   -7.6229    0.0000 N   0  0
    7.3717   -8.4479    0.0000 C   0  0
    6.6567   -8.8596    0.0000 C   0  0
    8.0877   -7.2113    0.0000 C   0  0
    8.8017   -7.6247    0.0000 C   0  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
  3  4  2  0
 30 31  1  0
 14 15  2  0
 31 32  1  0
  7  8  2  0
 32 33  1  0
 15 16  1  0
 33 34  1  0
 32 35  1  0
 16 17  2  0
 35 36  1  0
M  END

><pIC50 value against TTDC00187>
7.31875876262441

><pIC50 value against TTDS00090>
7.52287874528034

$$$$

  SciTegic12011114592D

 35 39  0  0  0  0            999 V2000
   16.2620   -4.6310    0.0000 N   0  0
   10.1936   -8.2123    0.0000 O   0  0
    9.7856   -7.5005    0.0000 S   0  0
    9.3733   -8.2097    0.0000 O   0  0
   10.5098   -7.0850    0.0000 N   0  0
   11.2278   -7.5011    0.0000 C   0  0
   11.2278   -8.3374    0.0000 C   0  0
   11.9348   -8.7465    0.0000 C   0  0
   12.6451   -8.3379    0.0000 C   0  0
   12.6451   -7.5211    0.0000 C   0  0
   11.9352   -7.1127    0.0000 C   0  0
   13.3041   -7.0121    0.0000 C   0  0
   14.1115   -7.1992    0.0000 C   0  0
   14.4659   -7.9495    0.0000 C   0  0
   15.2899   -8.0147    0.0000 N   0  0
   15.7596   -7.3379    0.0000 C   0  0
   15.4052   -6.5876    0.0000 C   0  0
   15.8791   -5.9009    0.0000 C   0  0
   15.6040   -5.1317    0.0000 C   0  0
   16.9413   -5.0989    0.0000 N   0  0
   17.7204   -4.8280    0.0000 C   0  0
   16.7030   -5.9009    0.0000 C   0  0
   14.5812   -6.5224    0.0000 C   0  0
   14.0988   -8.6917    0.0000 C   0  0
   13.2914   -8.8689    0.0000 C   0  0
   13.1269   -6.2048    0.0000 O   0  0
    9.0723   -7.0922    0.0000 N   0  0
    8.3589   -7.5050    0.0000 C   0  0
    9.0715   -6.2681    0.0000 C   0  0
    7.6449   -7.0936    0.0000 C   0  0  2  0  0  0
    7.6490   -6.2696    0.0000 C   0  0
    6.9390   -5.8583    0.0000 O   0  0
    6.2232   -6.2676    0.0000 C   0  0
    6.2220   -7.0927    0.0000 C   0  0
    6.9366   -7.5086    0.0000 O   0  0
 10 11  1  0
  6 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  2  0
  1 20  1  0
 20 21  1  0
 20 22  1  0
 18 22  2  0
 17 23  2  0
 13 23  1  0
 14 24  1  0
 24 25  2  0
  9 25  1  0
 12 26  2  0
  3  2  2  0
  3 27  1  0
  4  3  2  0
 27 28  1  0
 27 29  1  0
  3  5  1  0
 30 28  1  1
 30 31  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

><pIC50 value against TTDC00187>
6.63827216398241

><pIC50 value against TTDS00090>
7.65757731917779

$$$$

  SciTegic04301217312D

 31 35  0  0  0  0            999 V2000
    9.1277   -9.0125    0.0000 C   0  0
    9.1266   -9.8398    0.0000 C   0  0
    9.8414  -10.2527    0.0000 C   0  0
   10.5578   -9.8394    0.0000 C   0  0
   10.5550   -9.0088    0.0000 C   0  0
    9.8396   -8.5997    0.0000 C   0  0
    9.8431  -11.0755    0.0000 C   0  0
    9.1269  -11.4872    0.0000 C   0  0
    9.1263  -12.3115    0.0000 C   0  0
    9.8412  -12.7250    0.0000 N   0  0
   10.5582  -12.3082    0.0000 C   0  0
   10.5552  -11.4853    0.0000 N   0  0
   11.2740  -12.7184    0.0000 N   0  0
   11.9871  -12.3035    0.0000 C   0  0
   12.6996  -12.7145    0.0000 C   0  0
   13.4123  -12.3004    0.0000 C   0  0
   13.4100  -11.4745    0.0000 C   0  0
   11.9795  -11.4810    0.0000 C   0  0
   11.2679   -8.5936    0.0000 O   0  0
   11.2648   -7.7686    0.0000 C   0  0
   11.9777   -7.3535    0.0000 C   0  0
   12.6937   -7.7633    0.0000 C   0  0
   12.6968   -8.5883    0.0000 C   0  0
   13.4128   -8.9981    0.0000 C   0  0
   13.4159   -9.8231    0.0000 N   0  0
   12.7030  -10.2382    0.0000 C   0  0
   12.7061  -11.0632    0.0000 C   0  0
   14.1320  -10.2329    0.0000 C   0  0
   14.8449   -9.8177    0.0000 C   0  0
   15.6663   -9.8135    0.0000 C   0  0
   15.2511   -9.1006    0.0000 C   0  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 28 29  1  0
 30 29  1  0
 31 30  1  0
 29 31  1  0
 13 14  1  0
  3  4  2  0
M  END

><pIC50 value against TTDC00187>
5.82390874094432

><pIC50 value against TTDS00090>
6.56863623584101

$$$$

  Mrv0541 04051115152D          

 42 46  0  0  0  0            999 V2000
    1.1379    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8524    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    0.9338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379   -0.3037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1489   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -3.1912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -3.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923   -4.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5779   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -4.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0068   -4.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    2.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    0.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    0.9338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    2.9963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9958    3.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2813    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    4.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    2.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.9963    0.0000 Cl  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
  1 42  1  0  0  0  0
  2  3  2  0  0  0  0
  2 29  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 21 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 23 22  1  0  0  0  0
 27 22  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
 28 25  1  0  0  0  0
 26 27  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  0  0  0  0
 40 36  2  0  0  0  0
 41 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END

><pIC50 value against TTDC00187>
5.82246350007014

><pIC50 value against TTDS00090>
8.52287874528034

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
    9.9694  -15.0916    0.0000 C   0  0
    9.9682  -15.9190    0.0000 C   0  0
   10.6831  -16.3319    0.0000 C   0  0
   11.3995  -15.9185    0.0000 C   0  0
   11.3966  -15.0880    0.0000 C   0  0
   10.6813  -14.6789    0.0000 C   0  0
   10.6847  -17.1547    0.0000 C   0  0
    9.9685  -17.5664    0.0000 C   0  0
    9.9680  -18.3906    0.0000 C   0  0
   10.6829  -18.8041    0.0000 N   0  0
   11.3998  -18.3874    0.0000 C   0  0
   11.3969  -17.5645    0.0000 N   0  0
   12.1157  -18.7975    0.0000 N   0  0
   12.8288  -18.3827    0.0000 C   0  0
   13.5413  -18.7937    0.0000 C   0  0
   14.2539  -18.3795    0.0000 C   0  0
   14.2517  -17.5537    0.0000 C   0  0
   12.8211  -17.5602    0.0000 C   0  0
   12.1096  -14.6728    0.0000 O   0  0
   12.1064  -13.8478    0.0000 C   0  0
   12.8194  -13.4326    0.0000 C   0  0
   13.5354  -13.8424    0.0000 C   0  0
   13.5385  -14.6674    0.0000 C   0  0
   14.2545  -15.0772    0.0000 C   0  0
   14.2576  -15.9022    0.0000 N   0  0
   13.5447  -16.3174    0.0000 C   0  0
   13.5478  -17.1424    0.0000 C   0  0
   14.9736  -16.3120    0.0000 C   0  0
   15.6865  -15.8968    0.0000 C   0  0
   16.4026  -16.3066    0.0000 O   0  0
  3  4  2  0
 14 15  2  0
  7  8  2  0
 15 16  1  0
 16 17  2  0
 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
  5 19  1  0
  9 10  2  0
 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
  5  6  2  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
  3  7  1  0
 25 26  1  0
  6  1  1  0
 26 27  1  0
 11 13  1  0
 25 28  1  0
  1  2  2  0
 28 29  1  0
 13 14  1  0
 29 30  1  0
M  END

><pIC50 value against TTDC00187>
6.14266750356873

><pIC50 value against TTDS00090>
6.45593195564972

$$$$
