
  SciTegic12011114592D

 30 33  0  0  0  0            999 V2000
   -4.7136  -19.5905    0.0000 C   0  0
   -4.7148  -20.4182    0.0000 C   0  0
   -4.0019  -20.8310    0.0000 C   0  0
   -3.2824  -20.4176    0.0000 C   0  0
   -3.2856  -19.5865    0.0000 C   0  0
   -4.0038  -19.1776    0.0000 C   0  0
   -4.0077  -18.3526    0.0000 Cl  0  0
   -4.0032  -21.6561    0.0000 F   0  0
   -2.5676  -20.8295    0.0000 Cl  0  0
   -2.5731  -19.1704    0.0000 C   0  0  1  0  0  0
   -1.8566  -19.5794    0.0000 O   0  0
   -2.5773  -18.3454    0.0000 C   0  0
   -1.1441  -19.1633    0.0000 C   0  0
   -0.4280  -19.5771    0.0000 C   0  0
    0.2839  -19.1618    0.0000 N   0  0
    0.2803  -18.3358    0.0000 C   0  0
   -0.4414  -17.9271    0.0000 C   0  0
   -1.1503  -18.3448    0.0000 C   0  0
   -0.4264  -20.4021    0.0000 N   0  0
   -0.4493  -17.1022    0.0000 C   0  0
    0.2141  -16.6116    0.0000 C   0  0
   -0.0483  -15.8300    0.0000 N   0  0
   -0.8727  -15.8361    0.0000 N   0  0
   -1.1208  -16.6229    0.0000 C   0  0
    0.6246  -15.3547    0.0000 C   0  0
    1.3445  -15.7496    0.0000 C   0  0
    2.0452  -15.3226    0.0000 C   0  0
    2.0279  -14.4983    0.0000 N   0  0
    1.3038  -14.1029    0.0000 C   0  0
    0.5970  -14.5317    0.0000 C   0  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  3  8  1  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  4  9  1  0
 14 19  1  0
 20 21  2  0
  4  5  1  0
  5 10  1  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 20  1  0
 17 20  1  0
 10 12  1  6
 22 25  1  0
 25 26  1  0
  6  1  1  0
 11 13  1  0
  1  2  2  0
 13 14  2  0
  6  7  1  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00350>


><pIC50 value against TTDC00161>


$$$$

  SciTegic02211115552D

 42 49  0  0  0  0            999 V2000
   12.2354  -24.1900    0.0000 C   0  0
   12.2342  -25.0182    0.0000 C   0  0
   12.9497  -25.4315    0.0000 N   0  0
   12.9479  -23.7769    0.0000 C   0  0
   14.4547  -25.2738    0.0000 C   0  0
   14.9429  -24.6014    0.0000 C   0  0
   14.4542  -23.9293    0.0000 N   0  0
   13.6640  -24.1864    0.0000 N   0  0
   13.6643  -25.0174    0.0000 C   0  0
   15.7669  -24.5995    0.0000 C   0  0
   16.1794  -25.3161    0.0000 C   0  0
   17.0044  -25.3162    0.0000 C   0  0
   17.4179  -24.6003    0.0000 N   0  0
   17.0003  -23.8829    0.0000 C   0  0
   16.1767  -23.8864    0.0000 C   0  0
   12.9426  -22.9539    0.0000 C   0  0
   13.6582  -22.5395    0.0000 C   0  0
   13.6561  -21.7145    0.0000 C   0  0
   12.9391  -21.3029    0.0000 C   0  0
   12.2229  -21.7224    0.0000 C   0  0
   12.2285  -22.5460    0.0000 C   0  0
   12.9347  -20.4819    0.0000 N   0  0
   13.6497  -20.0665    0.0000 C   0  0
   13.6465  -19.2415    0.0000 C   0  0  1  0  0  0
   12.9290  -18.8308    0.0000 N   0  0
   12.2133  -19.2512    0.0000 C   0  0
   12.2200  -20.0749    0.0000 C   0  0  2  0  0  0
   14.7094  -26.0576    0.0000 C   0  0
   15.2188  -27.6281    0.0000 C   0  0
   15.7720  -27.0093    0.0000 C   0  0
   15.5142  -26.2269    0.0000 C   0  0
   13.3371  -26.6688    0.0000 C   0  0
   13.0791  -27.4499    0.0000 N   0  0
   13.7425  -27.9365    0.0000 N   0  0
   14.4102  -27.4560    0.0000 C   0  0
   14.1597  -26.6726    0.0000 C   0  0
   12.7999  -19.4855    0.0000 C   0  0
   11.3902  -20.0736    0.0000 H   0  0
   14.2262  -18.6513    0.0000 H   0  0
   12.9244  -18.0050    0.0000 C   0  0
   11.5157  -22.9630    0.0000 F   0  0
   14.3742  -22.9510    0.0000 F   0  0
  4  1  2  0
 20 21  2  0
 21 16  1  0
  4 16  1  0
  8  9  1  0
 10 11  2  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
  2  3  2  0
 25 26  1  0
 12 13  2  0
 26 27  1  0
 27 22  1  0
 19 22  1  0
  6  7  2  0
 28 36  2  0
 13 14  1  0
 35 29  2  0
  3  9  1  0
 29 30  1  0
 14 15  2  0
 30 31  2  0
 31 28  1  0
  5 28  1  0
 35 36  1  0
 15 10  1  0
  6 10  1  0
 33 34  1  0
  1  2  1  0
  8  4  1  0
 16 17  2  0
 32 33  2  0
 34 35  1  0
 36 32  1  0
  5  6  1  0
 27 37  1  0
 24 37  1  0
 17 18  1  0
 27 38  1  1
  7  8  1  0
 24 39  1  1
 18 19  2  0
 25 40  1  0
  9  5  2  0
 21 41  1  0
 19 20  1  0
 17 42  1  0
M  END

><pIC50 value against TTDS00350>
6.54363396687096

><pIC50 value against TTDC00161>
6.53313237964589

$$$$

  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 TTDS00350>
5.63827216398241

><pIC50 value against TTDC00161>
5.68803433963163

$$$$

  SciTegic01091216402D

 31 35  0  0  0  0            999 V2000
   -4.0615    0.3425    0.0000 C   0  0
   -3.3993   -0.1480    0.0000 N   0  0
   -2.7281    0.3301    0.0000 N   0  0
   -2.9755    1.1163    0.0000 C   0  0
   -3.7995    1.1238    0.0000 N   0  0
   -1.7464    1.8451    0.0000 C   0  0
   -1.3285    1.1350    0.0000 C   0  0
   -0.5036    1.1443    0.0000 C   0  0
   -0.0982    1.8647    0.0000 C   0  0
   -0.5238    2.5773    0.0000 C   0  0
   -1.3474    2.5646    0.0000 C   0  0
   -3.4084   -0.9710    0.0000 C   0  0
   -4.1290   -1.3766    0.0000 N   0  0
   -4.1370   -2.2016    0.0000 C   0  0
   -3.4252   -2.6219    0.0000 C   0  0
   -2.7039   -2.2113    0.0000 C   0  0
   -2.6994   -1.3877    0.0000 C   0  0
    0.7258    1.8767    0.0000 C   0  0  2  0  0  0
    1.1467    1.1652    0.0000 C   0  0
    1.9688    1.1738    0.0000 C   0  0
    2.3763    1.8925    0.0000 C   0  0  2  0  0  0
    1.9554    2.6041    0.0000 C   0  0
    1.1270    2.5970    0.0000 C   0  0
    3.1988    1.9010    0.0000 N   0  0
    3.6170    1.1878    0.0000 C   0  0
    4.4392    1.1934    0.0000 C   0  0
    4.8494    1.9105    0.0000 O   0  0
    4.4312    2.6236    0.0000 C   0  0
    3.6028    2.6197    0.0000 C   0  0
   -2.5713    1.8355    0.0000 N   0  0
   -4.8492    0.0947    0.0000 N   0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  2 12  1  0
 18 19  1  0
 18 23  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 18  9  1  1
 24 25  1  0
 24 29  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 21 24  1  6
  4 30  1  0
  6 30  1  0
  1 31  1  0
M  END

><pIC50 value against TTDS00350>
6.39794000867204

><pIC50 value against TTDC00161>
6.69897000433602

$$$$

  SciTegic01161211252D

 37 41  0  0  0  0            999 V2000
   21.1438   -3.2920    0.0000 C   0  0
   20.3375   -3.4518    0.0000 C   0  0
   20.0727   -4.2290    0.0000 C   0  0
   20.6121   -4.8501    0.0000 C   0  0
   21.4219   -4.6925    0.0000 C   0  0
   21.6889   -3.9118    0.0000 C   0  0
   21.4107   -2.5113    0.0000 C   0  0
   24.3742   -0.2396    0.0000 C   0  0
   24.3644   -1.0647    0.0000 C   0  0
   25.0697   -1.4866    0.0000 C   0  0
   25.7920   -1.0877    0.0000 C   0  0
   25.8019   -0.2626    0.0000 C   0  0
   25.0966    0.1593    0.0000 C   0  0
   23.6399   -1.4672    0.0000 C   0  0
   22.9346   -1.0453    0.0000 C   0  0
   22.9077   -2.6912    0.0000 N   0  0
   23.6301   -2.2922    0.0000 C   0  0
   22.2024   -2.2692    0.0000 C   0  0
   22.2123   -1.4442    0.0000 N   0  0
   21.4336   -1.1736    0.0000 N   0  0
   20.9384   -1.8369    0.0000 C   0  0
   22.9467   -0.2166    0.0000 N   0  0
   26.5192    0.1385    0.0000 N   0  0
   27.2252   -0.2822    0.0000 C   0  0
   27.2140   -1.1040    0.0000 O   0  0
   27.9426    0.1189    0.0000 O   0  0
   28.6486   -0.3017    0.0000 C   0  0
   29.3659    0.0994    0.0000 C   0  0
   30.0720   -0.3213    0.0000 C   0  0
   29.3772    0.9212    0.0000 C   0  0
   20.3443   -5.6271    0.0000 N   0  0
   19.5609   -5.8891    0.0000 C   0  0
   19.3948   -6.6934    0.0000 C   0  0
   20.0089   -7.2444    0.0000 N   0  0
   20.7927   -6.9866    0.0000 C   0  0
   20.9584   -6.1781    0.0000 C   0  0
   19.8401   -8.0488    0.0000 C   0  0
 14 15  2  0
 15 19  1  0
 18 16  1  0
 16 17  2  0
 17 14  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21  7  1  0
  7 18  2  0
 15 22  1  0
 12 23  1  0
  1  2  2  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
  3  4  2  0
 24 26  1  0
  4  5  1  0
 26 27  1  0
  5  6  2  0
 27 28  1  0
  6  1  1  0
 28 29  1  0
  1  7  1  0
 28 30  1  0
  8  9  2  0
  4 31  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 31 32  1  0
 31 36  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
  9 14  1  0
 34 37  1  0
M  END

><pIC50 value against TTDS00350>
7.39794000867204

><pIC50 value against TTDC00161>
6

$$$$

  SciTegic12131016252D

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

><pIC50 value against TTDS00350>
6.29843201494407

><pIC50 value against TTDC00161>
6.20065945054642

$$$$

  SciTegic12101212172D

 36 39  0  0  0  0            999 V2000
    9.2187    1.5275    0.0000 C   0  0
    9.9257    1.9497    0.0000 N   0  0
    0.6754   -0.2874    0.0000 C   0  0
    0.7026   -1.1157    0.0000 N   0  0
    1.4295   -1.5006    0.0000 C   0  0
    2.1242   -1.0705    0.0000 C   0  0
    2.0986   -0.2444    0.0000 N   0  0
    1.3764    0.1482    0.0000 C   0  0
    0.0043   -1.5482    0.0000 C   0  0
    2.8010    0.1882    0.0000 C   0  0
    3.5290   -0.2011    0.0000 C   0  0
    4.2314    0.2355    0.0000 C   0  0
    4.9553   -0.1580    0.0000 O   0  0
    5.6665    0.2642    0.0000 C   0  0
    6.3815   -0.1471    0.0000 C   0  0
    6.3680    1.5016    0.0000 C   0  0
    5.6595    1.0790    0.0000 C   0  0
    4.9397    1.4872    0.0000 O   0  0
    4.2276    1.0645    0.0000 C   0  0
    7.0895    1.0945    0.0000 C   0  0
    7.0932    0.2726    0.0000 C   0  0
    7.8091   -0.1310    0.0000 N   0  0
    8.5138    0.2816    0.0000 C   0  0
    8.5074    1.1095    0.0000 C   0  0
    7.7912    1.5102    0.0000 C   0  0
    8.4958    2.7527    0.0000 C   0  0
    9.2141    2.3428    0.0000 C   0  0
    9.9241    2.7631    0.0000 C   0  0
    9.9152    3.5877    0.0000 C   0  0
    9.1926    3.9985    0.0000 C   0  0
    8.4852    3.5712    0.0000 C   0  0
    7.7653    3.9754    0.0000 Cl  0  0
   10.6440    2.3589    0.0000 O   0  0
   11.3513    2.7771    0.0000 C   0  0
   10.6264    4.0162    0.0000 Cl  0  0
    7.7842    2.3352    0.0000 N   0  0
  1  2  3  0
  3  4  1  0
  3  8  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  4  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 21  1  0
 20 16  1  0
 16 17  2  0
 17 14  1  0
 17 18  1  0
 18 19  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 20  2  0
 24  1  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 31 32  1  0
 28 33  1  0
 33 34  1  0
 29 35  1  0
 25 36  1  0
 36 26  1  0
M  END

><pIC50 value against TTDS00350>
9.30102999566398

><pIC50 value against TTDC00161>
5.92408823851722

$$$$

  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 TTDS00350>
9.69897000433602

><pIC50 value against TTDC00161>
8.65757731917779

$$$$

          11290713132D 1   1.00000     0.00000     0

 43 46  0     0  0            999 V2000
   -4.7017   -7.6755    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.7029   -8.5029    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9881   -8.9158    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.2715   -8.5025    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2744   -7.6718    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.9899   -7.2627    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5564   -8.9138    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5600   -9.7392    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8456  -10.1506    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1308   -9.7368    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1348   -8.9075    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.8496   -8.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8544   -7.6749    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1424   -7.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4287   -7.6673    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2829   -7.2513    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2786   -6.4253    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4433   -6.0172    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1520   -6.4355    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9997   -7.6600    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0041   -8.4851    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7119   -7.2437    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4287   -7.6524    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4310   -8.4767    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1468   -8.8853    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8601   -8.4689    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8531   -7.6396    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1366   -7.2347    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1508   -9.7103    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9759   -9.7107    0.0000 F   0  0  0  0  0  0           0  0  0
    2.3258   -9.7113    0.0000 F   0  0  0  0  0  0           0  0  0
    3.1289   -6.4097    0.0000 N   0  0  3  0  0  0           0  0  0
    3.8426   -5.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8370   -5.1743    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4120   -6.0102    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.4178   -8.9149    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.4184   -9.7399    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9902   -6.0077    0.0000 F   0  0  0  0  0  0           0  0  0
    4.5486   -4.7568    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2659   -5.1644    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9776   -4.7470    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2716   -5.9895    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1548  -10.5354    0.0000 F   0  0  0  0  0  0           0  0  0
  9 10  2  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 20 22  1  0     0  0
 10 11  1  0     0  0
 22 23  1  0     0  0
  5  6  2  0     0  0
 23 24  2  0     0  0
 11 12  2  0     0  0
 24 25  1  0     0  0
 12  7  1  0     0  0
 25 26  2  0     0  0
  6  1  1  0     0  0
 26 27  1  0     0  0
 12 13  1  0     0  0
 27 28  2  0     0  0
 28 23  1  0     0  0
  1  2  2  0     0  0
 25 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
  4  7  1  0     0  0
 29 31  1  0     0  0
 14 15  2  0     0  0
 28 32  1  0     0  0
 32 33  1  0     0  0
  3  4  2  0     0  0
 15 16  1  0     0  0
  7  8  2  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 16 17  2  0     0  0
  2 36  1  0     0  0
 36 37  1  0     0  0
 17 18  1  0     0  0
 17 38  1  0     0  0
  8  9  1  0     0  0
 34 39  1  0     0  0
 18 19  2  0     0  0
 39 40  1  0     0  0
 19 14  1  0     0  0
 40 41  1  0     0  0
  4  5  1  0     0  0
 40 42  1  0     0  0
 16 20  1  0     0  0
 29 43  1  0     0  0
M  END

><pIC50 value against TTDS00350>
5.89279003035213

><pIC50 value against TTDC00161>
7.52287874528034

$$$$

          08180812492D 1   1.00000     0.00000     0

 43 47  0     0  0            999 V2000
   16.5122   -8.8962    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5109   -9.7238    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2239  -10.1367    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9432   -9.7233    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9400   -8.8922    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2219   -8.4834    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2179   -7.6584    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2225  -10.9617    0.0000 N   0  0  0  0  0  0           0  0  0
   17.9362  -11.3754    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9349  -12.2004    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2206  -12.6076    0.0000 C   0  0  0  0  0  0           0  0  0
   17.2188  -13.4319    0.0000 C   0  0  0  0  0  0           0  0  0
   17.9332  -13.8464    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6507  -13.4306    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6488  -12.6079    0.0000 C   0  0  0  0  0  0           0  0  0
   16.5035  -13.8429    0.0000 C   0  0  3  0  0  0           0  0  0
   15.7850  -14.2496    0.0000 F   0  0  0  0  0  0           0  0  0
   16.9121  -14.5596    0.0000 F   0  0  0  0  0  0           0  0  0
   16.0953  -13.1260    0.0000 F   0  0  0  0  0  0           0  0  0
   15.7973   -8.4843    0.0000 C   0  0  0  0  0  0           0  0  0
   15.7982   -7.6546    0.0000 N   0  0  0  0  0  0           0  0  0
   15.0870   -8.8933    0.0000 O   0  0  0  0  0  0           0  0  0
   14.3691   -7.6559    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0832   -7.2467    0.0000 C   0  0  0  0  0  0           0  0  0
   15.0849   -6.4255    0.0000 C   0  0  0  0  0  0           0  0  0
   14.3732   -6.0126    0.0000 N   0  0  0  0  0  0           0  0  0
   13.6583   -6.4267    0.0000 C   0  0  0  0  0  0           0  0  0
   13.6602   -7.2466    0.0000 N   0  0  0  0  0  0           0  0  0
   12.9431   -6.0156    0.0000 N   0  0  0  0  0  0           0  0  0
   12.2295   -6.4294    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5143   -6.0139    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8011   -6.4271    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8022   -7.2529    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5225   -7.6639    0.0000 C   0  0  0  0  0  0           0  0  0
   12.2328   -7.2484    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0894   -7.6665    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3739   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6628   -7.6653    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6612   -8.4907    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3768   -8.9032    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0940   -8.4902    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9465   -8.9028    0.0000 C   0  0  0  0  0  0           0  0  0
   18.6515  -10.9640    0.0000 O   0  0  0  0  0  0           0  0  0
 20 21  1  0     0  0
 21 24  1  0     0  0
  2  3  1  0     0  0
 22 20  2  0     0  0
 10 11  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  1  0     0  0
 24 25  2  0     0  0
  6  1  1  0     0  0
 25 26  1  0     0  0
 12 13  2  0     0  0
 26 27  2  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 28 23  2  0     0  0
 13 14  1  0     0  0
 27 29  1  0     0  0
  6  7  1  0     0  0
 29 30  1  0     0  0
 14 15  2  0     0  0
 30 31  2  0     0  0
 15 10  1  0     0  0
 31 32  1  0     0  0
  3  4  2  0     0  0
 32 33  2  0     0  0
 12 16  1  0     0  0
 33 34  1  0     0  0
  3  8  1  0     0  0
 34 35  2  0     0  0
 35 30  1  0     0  0
 36 37  1  0     0  0
 16 17  1  0     0  0
 16 18  1  0     0  0
  8  9  1  0     0  0
 16 19  1  0     0  0
  4  5  1  0     0  0
 36 41  1  0     0  0
 37 38  1  0     0  0
 38 39  1  0     0  0
 39 40  1  0     0  0
 40 41  1  0     0  0
 33 36  1  0     0  0
  1 20  1  0     0  0
 39 42  1  0     0  0
  9 10  1  0     0  0
  9 43  2  0     0  0
M  END

><pIC50 value against TTDS00350>
8.69897000433602

><pIC50 value against TTDC00161>
5.00217691925427

$$$$

          05270816392D 1   1.00000     0.00000     0

 33 35  0     0  0            999 V2000
    5.2861   -0.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2849   -1.1732    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9997   -1.5860    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7162   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7133   -0.3422    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9979    0.0670    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4250   -1.5833    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1401   -1.1719    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8539   -1.5855    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1413   -0.3469    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8564    0.0645    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5668   -0.3528    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2814    0.0579    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2831    0.8838    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5642    1.2972    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8526    0.8841    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5629   -1.1778    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.1367    1.2941    0.0000 Cl  0  0  0  0  0  0           0  0  0
    4.5701   -1.5851    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8560   -1.1720    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8612   -0.3472    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1479    0.0658    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4321   -0.3462    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4341   -1.1754    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1480   -1.5847    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7174    0.0660    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0032   -0.3469    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2885    0.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4258   -0.3477    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1405    0.0644    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8547   -0.3485    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4253   -1.1727    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1396   -1.5856    0.0000 C   0  0  0  0  0  0           0  0  0
 16 11  1  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
 16 18  1  0     0  0
  8  9  2  0     0  0
  2 19  1  0     0  0
  4  5  1  0     0  0
 19 20  1  0     0  0
  8 10  1  0     0  0
 20 21  2  0     0  0
  2  3  1  0     0  0
 21 22  1  0     0  0
 10 11  1  0     0  0
 22 23  2  0     0  0
  5  6  2  0     0  0
 23 24  1  0     0  0
 11 12  2  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  6  1  1  0     0  0
 23 26  1  0     0  0
 12 13  1  0     0  0
 26 27  1  0     0  0
  1  2  2  0     0  0
 27 28  1  0     0  0
 13 14  2  0     0  0
 28 29  1  0     0  0
  4  7  1  0     0  0
 29 30  1  0     0  0
 14 15  1  0     0  0
 30 31  1  0     0  0
  3  4  2  0     0  0
 29 32  1  0     0  0
 15 16  2  0     0  0
 32 33  1  0     0  0
M  END

><pIC50 value against TTDS00350>
6.60205999132796

><pIC50 value against TTDC00161>
6.52287874528034

$$$$

  SciTegic01161211233D

 33 36  0  0  0  0            999 V2000
   -4.4248  -17.8438    0.0000 C   0  0
   -4.4260  -18.6715    0.0000 C   0  0
   -3.7130  -19.0843    0.0000 C   0  0
   -2.9936  -18.6709    0.0000 C   0  0
   -2.9968  -17.8399    0.0000 C   0  0
   -3.7150  -17.4310    0.0000 C   0  0
   -3.7143  -19.9094    0.0000 C   0  0
   -3.7218  -20.7315    0.0000 F   0  0
   -2.8893  -19.9139    0.0000 F   0  0
   -4.5394  -19.9080    0.0000 F   0  0
   -2.2843  -17.4237    0.0000 C   0  0
   -1.5678  -17.8327    0.0000 N   0  0
   -2.2884  -16.5988    0.0000 O   0  0
   -0.8553  -17.4167    0.0000 C   0  0
   -0.1429  -17.8284    0.0000 C   0  0
    0.5691  -17.4130    0.0000 C   0  0
    0.5654  -16.5871    0.0000 C   0  0
   -0.1562  -16.1783    0.0000 C   0  0
   -0.8652  -16.5960    0.0000 C   0  0
    1.2773  -16.1701    0.0000 C   0  0
    1.2834  -17.8209    0.0000 N   0  0
    1.2851  -18.6470    0.0000 C   0  0
    2.7108  -17.8180    0.0000 N   0  0
    1.9940  -17.4042    0.0000 C   0  0
    3.4248  -17.4047    0.0000 C   0  0
    1.9911  -16.5792    0.0000 O   0  0
    2.7124  -18.6440    0.0000 C   0  0
    1.9999  -19.0529    0.0000 C   0  0
    1.9988  -19.8725    0.0000 C   0  0
    2.7093  -20.2843    0.0000 N   0  0
    3.4226  -19.8703    0.0000 C   0  0
    3.4203  -19.0520    0.0000 N   0  0
    4.1382  -20.2811    0.0000 N   0  0
  7  8  1  0
 16 17  2  0
 17 18  1  0
  7  9  1  0
 18 19  2  0
 19 14  1  0
  4  5  1  0
 17 20  1  0
 21 22  1  0
  7 10  1  0
  2  3  1  0
  5 11  1  0
  5  6  2  0
 21 24  1  0
 22 28  1  0
 27 23  1  0
 23 24  1  0
 16 21  1  0
 11 12  1  0
 23 25  1  0
  6  1  1  0
 24 26  2  0
 11 13  2  0
  1  2  2  0
 27 28  2  0
 12 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 14 15  2  0
 30 31  1  0
  3  4  2  0
 31 32  2  0
 32 27  1  0
 15 16  1  0
 31 33  1  0
M  END

><pIC50 value against TTDS00350>
8.30102999566398

><pIC50 value against TTDC00161>
6.69897000433602

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDS00350>
7.52287874528034

><pIC50 value against TTDC00161>
7.2839966563652

$$$$

          11290713132D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    7.6027   -8.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6016   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3164   -9.6360    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3146   -7.9830    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0300   -8.3922    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0307   -9.2232    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7497   -9.6362    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4683   -9.2194    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4635   -8.3852    0.0000 N   0  0  0  0  0  0           0  0  0
    9.7440   -7.9759    0.0000 N   0  0  0  0  0  0           0  0  0
   11.1844   -9.6291    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8882   -7.9835    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8914   -7.1534    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1777   -6.7411    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4623   -7.1538    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4652   -7.9831    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1795   -8.3916    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6067   -6.7423    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1807   -9.2166    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3165  -10.4610    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8972   -9.2138    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6110   -9.6270    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3234   -9.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3206   -8.3866    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5995   -7.9770    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8901   -8.3940    0.0000 C   0  0  0  0  0  0           0  0  0
   14.0329   -7.9704    0.0000 O   0  0  0  0  0  0           0  0  0
   14.7495   -8.3791    0.0000 C   0  0  0  0  0  0           0  0  0
   15.4619   -7.9629    0.0000 C   0  0  0  0  0  0           0  0  0
   16.1785   -8.3717    0.0000 N   0  0  3  0  0  0           0  0  0
   16.2695   -9.1878    0.0000 C   0  0  0  0  0  0           0  0  0
   17.0773   -9.3551    0.0000 C   0  0  0  0  0  0           0  0  0
   17.4861   -8.6384    0.0000 C   0  0  0  0  0  0           0  0  0
   16.9308   -8.0283    0.0000 C   0  0  0  0  0  0           0  0  0
  7  8  2  0     0  0
 16 17  2  0     0  0
 17 12  1  0     0  0
  5  4  2  0     0  0
 13 18  1  0     0  0
  8  9  1  0     0  0
 17 19  1  0     0  0
  4  1  1  0     0  0
  3 20  1  0     0  0
  9 10  2  0     0  0
 11 21  1  0     0  0
 10  5  1  0     0  0
 21 22  2  0     0  0
 22 23  1  0     0  0
  8 11  1  0     0  0
 23 24  2  0     0  0
  2  3  1  0     0  0
 24 25  1  0     0  0
  1 12  1  0     0  0
 25 26  2  0     0  0
 26 21  1  0     0  0
  5  6  1  0     0  0
 24 27  1  0     0  0
 12 13  2  0     0  0
 27 28  1  0     0  0
  3  6  2  0     0  0
 28 29  1  0     0  0
 13 14  1  0     0  0
 29 30  1  0     0  0
 30 31  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
  1  2  2  0     0  0
 15 16  1  0     0  0
 31 32  1  0     0  0
 32 33  1  0     0  0
 33 34  1  0     0  0
 34 30  1  0     0  0
M  END

><pIC50 value against TTDS00350>
7.95860731484177

><pIC50 value against TTDC00161>
6.16877030613294

$$$$

  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
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    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 TTDS00350>
5.97963871735229

><pIC50 value against TTDC00161>
7.92081875395237

$$$$

          11280715342D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    5.9417   -6.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3500   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -5.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    7.3542   -3.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -7.9292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6250   -1.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    6.6625   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6417   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917   -9.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0542   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -6.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6667   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.3792  -10.3917    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5167   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -8.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -6.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917   -2.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8042   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4792   -1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
  5 11  2  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  1  2  0     0  0
 11 12  1  0     0  0
 12  4  1  0     0  0
 13 24  2  0     0  0
 14  6  2  0     0  0
 15  3  2  0     0  0
 16  8  1  0     0  0
 17  2  2  0     0  0
 18  9  2  0     0  0
 19 16  1  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 25  1  0     0  0
 23 28  2  0     0  0
 24 29  1  0     0  0
 25 12  2  0     0  0
 26  7  2  0     0  0
 27 14  1  0     0  0
 28 19  1  0     0  0
 29 19  2  0     0  0
 30 17  1  0     0  0
 31 21  2  0     0  0
 32 30  2  0     0  0
 33 31  1  0     0  0
 32 26  1  0     0  0
  5 20  1  0     0  0
 13 23  1  0     0  0
 14 18  1  0     0  0
 33 27  2  0     0  0
M  END

><pIC50 value against TTDS00350>
5.27327279097343

><pIC50 value against TTDC00161>
5.16749108729376

$$$$
