
  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 TTDC00088>
5.58502665202918

><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 TTDC00088>
6.69897000433602

><pIC50 value against TTDS00090>
6.72124639904717

$$$$

  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 TTDC00088>
6.76955107862173

><pIC50 value against TTDS00090>
7.03151705144607

$$$$

  SciTegic01161211242D

 34 37  0  0  0  0            999 V2000
   -1.8593  -10.2672    0.0000 N   0  0
   -1.4527  -10.9877    0.0000 C   0  0
   -0.6272  -10.9948    0.0000 N   0  0
   -0.2074  -10.2821    0.0000 C   0  0
   -0.6191   -9.5608    0.0000 C   0  0
   -1.4432   -9.5573    0.0000 C   0  0
   -0.2033   -8.8483    0.0000 C   0  0
    0.6176  -10.2879    0.0000 C   0  0
    1.0463  -10.9900    0.0000 C   0  0
    1.8490  -10.7994    0.0000 N   0  0
    1.9158   -9.9770    0.0000 C   0  0
    1.1544   -9.6596    0.0000 C   0  0
    2.6203   -9.5477    0.0000 C   0  0
    2.6006   -8.7229    0.0000 O   0  0
    3.3443   -9.9430    0.0000 N   0  0
    4.0488   -9.5137    0.0000 C   0  0  1  0  0  0
    4.7729   -9.9091    0.0000 C   0  0
    4.0292   -8.6889    0.0000 C   0  0
    4.7336   -8.2595    0.0000 O   0  0
    4.7892  -10.7332    0.0000 C   0  0
    5.5124  -11.1285    0.0000 C   0  0
    6.2179  -10.6990    0.0000 C   0  0
    6.1955   -9.8701    0.0000 C   0  0
    5.4718   -9.4785    0.0000 C   0  0
   -1.8717  -11.6984    0.0000 N   0  0
   -2.6967  -11.6908    0.0000 C   0  0
   -3.0985  -10.9704    0.0000 C   0  0
   -3.9227  -10.9624    0.0000 C   0  0
   -4.3426  -11.6736    0.0000 C   0  0
   -3.9323  -12.3943    0.0000 C   0  0
   -3.1094  -12.3987    0.0000 C   0  0
    6.8985   -9.4382    0.0000 Cl  0  0
   -2.7004  -13.1151    0.0000 Cl  0  0
   -5.1676  -11.6671    0.0000 F   0  0
  4  8  1  0
 16 17  1  0
  8  9  2  0
 16 18  1  6
 18 19  1  0
  4  5  1  0
 17 20  2  0
  2  3  1  0
 20 21  1  0
  5  6  2  0
 21 22  2  0
  9 10  1  0
 22 23  1  0
 10 11  1  0
 23 24  2  0
 24 17  1  0
 11 12  2  0
  2 25  1  0
 12  8  1  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 11 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 13 14  2  0
 29 30  1  0
  5  7  1  0
 30 31  2  0
 31 26  1  0
 13 15  1  0
 23 32  1  0
  3  4  2  0
 31 33  1  0
 15 16  1  0
 29 34  1  0
M  END

><pIC50 value against TTDC00088>
6.0695604052333

><pIC50 value against TTDS00090>
5.85387196432176

$$$$

  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 TTDC00088>
6.95860731484177

><pIC50 value against TTDS00090>
7.60205999132796

$$$$

  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 TTDC00088>
7.61978875828839

><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 TTDC00088>
6.18045606445813

><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 TTDC00088>
6.4089353929735

><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 TTDC00088>
5.50863830616573

><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 TTDC00088>
7.65757731917779

><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 TTDC00088>
8.04575749056067

><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 TTDC00088>
7.24412514432751

><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 TTDC00088>
7.13076828026902

><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 TTDC00088>
6.31875876262441

><pIC50 value against TTDS00090>
5.83863199776503

$$$$

  CDK    6/4/10,11:41

 31 36  0  0  0  0  0  0  0  0999 V2000
    8.5237   -3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9170   -2.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790   -1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551   -1.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -3.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630   -2.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4625   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0 
  8  9  1  0  0  0  0 
  9  5  1  0  0  0  0 
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 17 14  1  0  0  0  0 
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 28 29  1  0  0  0  0 
 29 30  2  0  0  0  0 
 30 31  1  0  0  0  0 
 31 27  1  0  0  0  0 
 16 19  2  0  0  0  0 
 25  7  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.85387196432176

><pIC50 value against TTDS00090>
5.22914798835786

$$$$

  SciTegic01161211232D

 26 29  0  0  0  0            999 V2000
   -5.8590  -17.9252    0.0000 C   0  0
   -5.8603  -18.7528    0.0000 C   0  0
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    0.5661  -16.6927    0.0000 O   0  0
   -0.1492  -16.2797    0.0000 C   0  0
   -0.8668  -16.6920    0.0000 C   0  0
 12 13  2  0
 13  8  1  0
  1  2  2  0
  6 14  1  0
 14 15  1  0
  4  7  1  0
  3  4  2  0
  7  8  1  0
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 18 19  1  0
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  2  3  1  0
 10 11  2  0
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 11 12  1  0
  6  1  1  0
 21 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
M  END

><pIC50 value against TTDC00088>
6.4089353929735

><pIC50 value against TTDS00090>
7.35654732351381

$$$$

  SciTegic04301217312D

 34 37  0  0  0  0            999 V2000
   -6.0486  -21.2250    0.0000 C   0  0
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   -4.6127  -24.5207    0.0000 C   0  0
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   -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
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   -1.0358  -23.2704    0.0000 O   0  0
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    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
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 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 TTDC00088>
6.27572413039921

><pIC50 value against TTDS00090>
6.85387196432176

$$$$

  SciTegic04301217312D

 30 34  0  0  0  0            999 V2000
   -5.6389   -8.8666    0.0000 C   0  0
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   -2.0730   -7.6174    0.0000 C   0  0
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   -1.3538   -8.8522    0.0000 C   0  0
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   -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
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 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
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 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 TTDC00088>
7.44369749923271

><pIC50 value against TTDS00090>
7.3767507096021

$$$$

  SciTegic04301217312D

 30 33  0  0  0  0            999 V2000
    3.1194  -20.8916    0.0000 C   0  0
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    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
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 19 20  1  0
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 20 21  1  0
 10 11  1  0
 21 22  1  0
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 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
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 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 TTDC00088>
7.11350927482752

><pIC50 value against TTDS00090>
7.18045606445813

$$$$

  SciTegic04301217312D

 37 41  0  0  0  0            999 V2000
    4.0111  -10.8750    0.0000 C   0  0
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   11.8574  -15.4059    0.0000 C   0  0
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   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
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 19 20  1  0
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 20 21  1  0
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 22 23  2  0
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 12  7  1  0
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 26 27  1  0
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 17 29  1  0
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 30 31  1  0
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 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 TTDC00088>
6.58502665202918

><pIC50 value against TTDS00090>
7.34678748622466

$$$$

  SciTegic04301217312D

 35 38  0  0  0  0            999 V2000
    0.9875  -26.9208    0.0000 O   0  0
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  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 TTDC00088>
8.09691001300806

><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
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   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
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    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 TTDC00088>
5.15490195998574

><pIC50 value against TTDS00090>
5.13667713987954

$$$$

  SciTegic02211115552D

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

><pIC50 value against TTDC00088>
5.39794000867204

><pIC50 value against TTDS00090>
7.22184874961636

$$$$

  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
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 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 TTDC00088>
5.38721614328026

><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 TTDC00088>
5.63827216398241

><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
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   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
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   22.0892   -6.4370    0.0000 C   0  0
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   19.9471   -3.5561    0.0000 O   0  0
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   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
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 19 20  1  0
  2  3  1  0
 20 21  1  0
 10 11  1  0
 21 22  1  0
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 22 23  2  0
 11 12  2  0
 23 24  1  0
 12  7  1  0
 24 25  1  0
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 25 26  1  0
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 26 27  1  0
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 25 28  1  0
  1  2  2  0
 17 29  1  0
 13 14  1  0
 29 30  1  0
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 30 31  1  0
 14 15  2  0
 31 32  1  0
 32 33  1  0
  7  8  2  0
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 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 TTDC00088>
6.52287874528034

><pIC50 value against TTDS00090>
7.39794000867204

$$$$

  SciTegic04301217312D

 37 41  0  0  0  0            999 V2000
    2.9527  -22.4000    0.0000 C   0  0
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    3.6664  -23.6402    0.0000 C   0  0
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    3.6646  -21.9872    0.0000 C   0  0
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    2.9513  -25.6990    0.0000 C   0  0
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    7.2419  -27.3379    0.0000 O   0  0
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    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
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 19 20  1  0
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 20 21  1  0
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 22 23  2  0
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 23 24  1  0
 12  7  1  0
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 26 27  1  0
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 16 29  1  0
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 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 TTDC00088>
7.06048074738138

><pIC50 value against TTDS00090>
7.43179827593301

$$$$

  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
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   -3.4760  -13.5184    0.0000 N   0  0
   -2.7629  -13.1035    0.0000 C   0  0
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   -1.3377  -13.1004    0.0000 C   0  0
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   -3.4821   -9.3936    0.0000 O   0  0
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   -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
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    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
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 20 21  1  0
 10 11  1  0
 21 22  1  0
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 22 23  2  0
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 23 24  1  0
 12  7  1  0
 24 25  1  0
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 25 26  1  0
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 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
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 31 32  1  0
 32 33  1  0
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 15 16  1  0
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 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 TTDC00088>
6.04575749056067

><pIC50 value against TTDS00090>
6.60205999132796

$$$$

  CDK    9/16/09,10:6

 35 39  0  0  0  0  0  0  0  0999 V2000
   -4.2154   -1.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862   -2.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5040   -1.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5065   -0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -0.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    0.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6399    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8922    1.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6448    3.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343    2.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996   -3.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2155   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2177   -4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5056   -5.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -4.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858   -4.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5090   -6.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
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 26 27  1  0  0  0  0 
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 28 23  1  0  0  0  0 
 29 30  1  0  0  0  0 
  6  1  1  0  0  0  0 
  1  2  2  0  0  0  0 
  6  7  1  0  0  0  0 
  3  4  2  0  0  0  0 
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 14 15  1  0  0  0  0 
 29 34  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 32 33  1  0  0  0  0 
 33 34  1  0  0  0  0 
  3 29  1  0  0  0  0 
 15 16  1  0  0  0  0 
 32 35  1  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
6.33535802444387

><pIC50 value against TTDS00090>
6.17457388223218

$$$$

  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
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    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 TTDC00088>
6.38721614328026

><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
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   -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
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 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 TTDC00088>
6.50863830616573

><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 TTDC00088>
6.82390874094432

><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 TTDC00088>
8.15490195998574

><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 TTDC00088>
7.67778070526608

><pIC50 value against TTDS00090>
6.95860731484177

$$$$

  SciTegic04301217312D

 29 32  0  0  0  0            999 V2000
   -4.7056    1.7959    0.0000 C   0  0
   -4.7068    0.9685    0.0000 C   0  0
   -3.9919    0.5556    0.0000 C   0  0
   -3.2755    0.9690    0.0000 C   0  0
   -3.2784    1.7995    0.0000 C   0  0
   -3.9937    2.2086    0.0000 C   0  0
   -3.9903   -0.2672    0.0000 C   0  0
   -4.7065   -0.6789    0.0000 C   0  0
   -4.7070   -1.5031    0.0000 C   0  0
   -3.9921   -1.9166    0.0000 N   0  0
   -3.2752   -1.4999    0.0000 C   0  0
   -3.2781   -0.6770    0.0000 N   0  0
   -2.5593   -1.9100    0.0000 N   0  0
   -1.8462   -1.4952    0.0000 C   0  0
   -1.1337   -1.9062    0.0000 C   0  0
   -0.4211   -1.4920    0.0000 C   0  0
   -0.4233   -0.6662    0.0000 C   0  0
   -1.8539   -0.6727    0.0000 C   0  0
   -2.5654    2.2147    0.0000 O   0  0
   -2.5686    3.0397    0.0000 C   0  0
   -1.8556    3.4549    0.0000 C   0  0
   -1.1396    3.0451    0.0000 C   0  0
   -1.1365    2.2201    0.0000 C   0  0
   -0.4205    1.8103    0.0000 C   0  0
   -0.4174    0.9853    0.0000 N   0  0
   -1.1303    0.5701    0.0000 C   0  0
   -1.1272   -0.2549    0.0000 C   0  0
    0.2986    0.5755    0.0000 C   0  0
   -5.4218   -1.9151    0.0000 C   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
  9 29  1  0
M  END

><pIC50 value against TTDC00088>
5.32790214206428

><pIC50 value against TTDS00090>
5.76955107862173

$$$$

  SciTegic01161211252D

 24 26  0  0  0  0            999 V2000
   -3.8188   -5.5801    0.0000 N   0  0
   -3.1461   -6.0560    0.0000 N   0  0
   -2.4855   -5.5635    0.0000 C   0  0
   -2.7499   -4.7828    0.0000 C   0  0
   -3.5739   -4.7932    0.0000 C   0  0
   -2.3530   -4.0581    0.0000 N   0  0
   -1.5274   -4.0393    0.0000 N   0  0
   -1.1310   -3.3149    0.0000 C   0  0
   -1.6970   -5.8088    0.0000 O   0  0
   -3.9870   -4.0782    0.0000 C   0  0
   -3.5735   -3.3649    0.0000 C   0  0
   -3.9858   -2.6502    0.0000 C   0  0
   -4.8125   -2.6499    0.0000 C   0  0
   -5.2251   -3.3701    0.0000 C   0  0
   -4.8105   -4.0818    0.0000 C   0  0
   -0.3078   -3.2982    0.0000 C   0  0
    0.0887   -2.5747    0.0000 C   0  0
   -0.3405   -1.8682    0.0000 C   0  0
   -1.1702   -1.8898    0.0000 C   0  0
   -1.5630   -2.6138    0.0000 C   0  0
   -5.2264   -1.9353    0.0000 O   0  0
   -6.0593   -1.9365    0.0000 C   0  0
    0.9143   -2.5563    0.0000 O   0  0
    1.3430   -3.2621    0.0000 C   0  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
 13 21  1  0
  5  1  2  0
 21 22  1  0
 10 11  2  0
 17 23  1  0
  1  2  1  0
 23 24  1  0
M  END

><pIC50 value against TTDC00088>
7.02227639471115

><pIC50 value against TTDS00090>
7.18045606445813

$$$$

  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 TTDC00088>
6.60205999132796

><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 TTDC00088>
7.00436480540245

><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 TTDC00088>
9.44369749923271

><pIC50 value against TTDS00090>
9.74472749489669

$$$$

  SciTegic01161211222D

 22 24  0  0  0  0            999 V2000
   11.4778   -5.8006    0.0000 N   0  0
   12.1511   -6.2769    0.0000 N   0  0
   12.8120   -5.7839    0.0000 C   0  0
   12.5474   -5.0029    0.0000 C   0  0
   11.7229   -5.0133    0.0000 C   0  0
   12.9445   -4.2777    0.0000 N   0  0
   13.7707   -4.2589    0.0000 N   0  0
   14.1674   -3.5341    0.0000 C   0  0
   13.6010   -6.0295    0.0000 O   0  0
   11.3096   -4.2977    0.0000 C   0  0
   11.7233   -3.5840    0.0000 C   0  0
   11.3108   -2.8689    0.0000 C   0  0
   10.4836   -2.8686    0.0000 C   0  0
   10.0707   -3.5893    0.0000 C   0  0
   10.4856   -4.3013    0.0000 C   0  0
   14.9911   -3.5174    0.0000 C   0  0
   15.3878   -2.7934    0.0000 N   0  0
   14.9583   -2.0864    0.0000 C   0  0
   14.1281   -2.1079    0.0000 C   0  0
   13.7351   -2.8324    0.0000 C   0  0
   10.0694   -2.1536    0.0000 O   0  0
    9.2431   -2.1548    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
 13 21  1  0
  5  1  2  0
 21 22  1  0
M  END

><pIC50 value against TTDC00088>
7.20760831050175

><pIC50 value against TTDS00090>
6.88605664769316

$$$$

  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 TTDC00088>
6.82390874094432

><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 TTDC00088>
5.17392519729917

><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
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M  END

><pIC50 value against TTDC00088>
8.09691001300806

><pIC50 value against TTDS00090>
7.63827216398241

$$$$

  SciTegic01161211252D

 22 24  0  0  0  0            999 V2000
    4.2879  -26.9909    0.0000 N   0  0
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    2.8853  -26.2090    0.0000 O   0  0
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  5  1  2  0
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M  END

><pIC50 value against TTDC00088>
7.11918640771921

><pIC50 value against TTDS00090>
6.53760200210104

$$$$

  SciTegic06011109532D

 40 43  0  0  0  0            999 V2000
  -10.1943   -3.0608    0.0000 C   0  0
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   -2.7688   -3.4814    0.0000 C   0  0
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   -4.0070   -1.3377    0.0000 C   0  0
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  5  6  2  0
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 37 39  1  0
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 37 40  1  0
M  END

><pIC50 value against TTDC00088>
8.67162039656126

><pIC50 value against TTDS00090>
9

$$$$

  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
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  1  2  2  0
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 27 18  2  0
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 24 25  1  0
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M  END

><pIC50 value against TTDC00088>
7.88605664769316

><pIC50 value against TTDS00090>
7.2518119729938

$$$$

  SciTegic04301217312D

 36 39  0  0  0  0            999 V2000
    0.9486   -3.9208    0.0000 C   0  0
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 17 27  1  0
  8  9  1  0
 27 18  2  0
 18 14  1  0
  4  5  1  0
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M  END

><pIC50 value against TTDC00088>
6.52287874528034

><pIC50 value against TTDS00090>
7.52287874528034

$$$$

  CDK    6/4/10,11:42

 28 31  0  0  0  0  0  0  0  0999 V2000
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   -1.4965    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6057   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2582   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0069   -0.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -1.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6451   -0.7081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 13 14  1  0  0  0  0 
 14 10  1  0  0  0  0 
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 11 15  1  0  0  0  0 
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 15 16  2  0  0  0  0 
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 16 17  1  0  0  0  0 
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 17 18  2  0  0  0  0 
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 18 19  1  0  0  0  0 
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 19 20  2  0  0  0  0 
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 10 11  2  0  0  0  0 
 19 21  1  0  0  0  0 
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 21 22  1  0  0  0  0 
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 18 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
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 17 25  1  0  0  0  0 
  3  6  2  0  0  0  0 
 25 26  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 27  2  0  0  0  0 
 12 13  1  0  0  0  0 
 14 28  2  0  0  0  0 
M  END

><pIC50 value against TTDC00088>
5.16115090926275

><pIC50 value against TTDS00090>
6.56863623584101

$$$$

  SciTegic04301217312D

 31 35  0  0  0  0            999 V2000
    9.1277   -9.0125    0.0000 C   0  0
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   14.1320  -10.2329    0.0000 C   0  0
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   15.2511   -9.1006    0.0000 C   0  0
 14 15  2  0
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 16 17  2  0
 17 27  1  0
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 27 18  2  0
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 19 20  1  0
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 20 21  1  0
 10 11  1  0
 21 22  1  0
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 22 23  2  0
 11 12  2  0
 23 24  1  0
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 25 26  1  0
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 26 27  1  0
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  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 TTDC00088>
7.0268721464003

><pIC50 value against TTDS00090>
6.56863623584101

$$$$

  SciTegic04301217312D

 29 32  0  0  0  0            999 V2000
    1.6694    2.5834    0.0000 C   0  0
    1.6682    1.7560    0.0000 C   0  0
    2.3831    1.3431    0.0000 C   0  0
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    3.0969    0.1105    0.0000 N   0  0
    3.8157   -1.1225    0.0000 N   0  0
    4.5288   -0.7077    0.0000 C   0  0
    5.2413   -1.1187    0.0000 C   0  0
    5.9539   -0.7045    0.0000 C   0  0
    5.9517    0.1213    0.0000 C   0  0
    4.5211    0.1148    0.0000 C   0  0
    3.8096    3.0022    0.0000 N   0  0
    3.8064    3.8272    0.0000 C   0  0
    4.5194    4.2493    0.0000 C   0  0
    5.2354    3.8326    0.0000 C   0  0
    5.2385    3.0076    0.0000 C   0  0
    5.9545    2.5978    0.0000 C   0  0
    5.9576    1.7728    0.0000 N   0  0
    5.2447    1.3576    0.0000 C   0  0
    5.2478    0.5326    0.0000 C   0  0
    3.0904    4.2380    0.0000 O   0  0
    6.6736    1.3630    0.0000 C   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
 20 28  2  0
  1  2  2  0
 25 29  1  0
M  END

><pIC50 value against TTDC00088>
5.33724216831843

><pIC50 value against TTDS00090>
5.56066730616974

$$$$

  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 TTDC00088>
7

><pIC50 value against TTDS00090>
6.45593195564972

$$$$
