
  SciTegic08041117222D

 34 37  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDS00265>
8.67778070526608

><pIC50 value against TTDC00132>
8.15490195998574

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   -4.4935   -1.4417    0.0000 C   0  0
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    1.1687   -1.6422    0.0000 O   0  0
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 13 14  1  0
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  1  7  1  0
 29 30  1  0
 14 15  2  0
 29 31  2  0
M  END

><pIC50 value against TTDS00265>
6.83564714421556

><pIC50 value against TTDC00132>
5.95860731484178

$$$$

  Mrv0541 04051115152D          

 31 34  0  0  0  0            999 V2000
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  1  2  2  0  0  0  0
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  1 13  1  0  0  0  0
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 30 31  2  0  0  0  0
M  END

><pIC50 value against TTDS00265>
8.69897000433602

><pIC50 value against TTDC00132>
8.20065945054642

$$$$

  SciTegic04021211102D

 34 38  0  0  0  0            999 V2000
    0.5861  -23.4666    0.0000 N   0  0
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 32 33  2  0
 33 28  1  0
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 31 34  1  0
M  END

><pIC50 value against TTDS00265>
5.67778070526608

><pIC50 value against TTDC00132>
7

$$$$

  SciTegic08041117222D

 33 36  0  0  0  0            999 V2000
    3.2564   -5.7080    0.0000 C   0  0
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   -4.2040   -2.4406    0.0000 N   0  0
  6  7  2  0
 14 15  1  0
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 28 31  1  0
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 15 32  1  0
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 32 33  3  0
M  END

><pIC50 value against TTDS00265>
8.79588001734407

><pIC50 value against TTDC00132>
6.12090412049993

$$$$

  SciTegic04021211102D

 34 38  0  0  0  0            999 V2000
   -0.2348  -12.9833    0.0000 N   0  0
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  6  4  2  0
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M  END

><pIC50 value against TTDS00265>
5.4089353929735

><pIC50 value against TTDC00132>
6.67778070526608

$$$$

  SciTegic01181116592D

 30 33  0  0  0  0            999 V2000
   -2.4598   -0.8375    0.0000 N   0  0
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   -1.0285   -4.1325    0.0000 C   0  0
   -0.3150   -4.5473    0.0000 C   0  0  2  0  0  0
    0.4005   -4.1346    0.0000 C   0  0
    0.4024   -3.3070    0.0000 C   0  0
   -0.3164   -5.3723    0.0000 O   0  0
   -1.0316   -5.7836    0.0000 C   0  0
   -1.0330   -6.6086    0.0000 C   0  0
   -1.7481   -7.0199    0.0000 O   0  0
 14 15  1  0
  1  2  2  0
 15 16  2  0
 16 11  1  0
  9 11  1  0
  7  8  1  0
  2 17  1  0
  5  4  2  0
 18  7  1  1
  8  9  1  0
  8 19  2  0
  4  1  1  0
  4 20  1  0
  9 10  2  0
 14 21  1  0
 18 22  1  0
 10  5  1  0
  2  3  1  0
 11 12  2  0
  5  6  1  0
 18 26  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 12 13  1  0
 24 27  1  6
  3  6  2  0
 27 28  1  0
 13 14  2  0
 28 29  1  0
  6  7  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00265>
8.29157909986529

><pIC50 value against TTDC00132>
8.24108810760203

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    3.2564   -5.9570    0.0000 C   0  0
    4.0822   -5.9570    0.0000 C   0  0
    2.8456   -6.6700    0.0000 O   0  0
    2.8456   -5.2441    0.0000 N   0  0
    1.5287   -4.5772    0.0000 S   0  0
    2.0198   -5.2441    0.0000 C   0  0
    1.5287   -5.9068    0.0000 N   0  0
    0.7431   -5.6550    0.0000 C   0  0
    0.7431   -4.8291    0.0000 C   0  0
    0.0301   -4.4183    0.0000 C   0  0
   -0.6870   -4.8291    0.0000 C   0  0
   -0.6870   -5.6550    0.0000 C   0  0
    0.0301   -6.0700    0.0000 C   0  0
   -2.0716   -3.1448    0.0000 C   0  0
   -2.7976   -3.5441    0.0000 C   0  0
   -2.8154   -4.3674    0.0000 N   0  0
   -2.1094   -4.7949    0.0000 C   0  0
   -1.3857   -4.4031    0.0000 C   0  0
   -1.3658   -3.5763    0.0000 N   0  0
   -2.0527   -2.3192    0.0000 N   0  0
   -1.3269   -1.9207    0.0000 S   0  0
   -1.3088   -1.0992    0.0000 C   0  0
   -0.5835   -0.7066    0.0000 C   0  0
   -0.5643    0.1181    0.0000 C   0  0
   -1.2709    0.5461    0.0000 C   0  0
   -1.9984    0.1474    0.0000 C   0  0
   -2.0141   -0.6762    0.0000 C   0  0
   -1.2532    1.3676    0.0000 O   0  0
   -0.5353   -1.7014    0.0000 O   0  0
   -0.7470   -2.4982    0.0000 O   0  0
   -0.5329    1.7629    0.0000 C   0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
  4  6  1  0
 25 28  1  0
 22 21  1  0
 21 29  2  0
  1  2  1  0
 21 30  2  0
  1  3  2  0
 28 31  1  0
M  END

><pIC50 value against TTDS00265>
7.82390874094432

><pIC50 value against TTDC00132>
6.13135556160517

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   -4.7014   -9.3375    0.0000 C   0  0
   -4.7026  -10.1648    0.0000 N   0  0
   -3.9878  -10.5777    0.0000 C   0  0
   -3.2713  -10.1644    0.0000 C   0  0
   -3.2742   -9.3338    0.0000 C   0  0
   -3.9896   -8.9247    0.0000 C   0  0
   -5.4160   -8.9251    0.0000 Cl  0  0
   -3.9920   -8.0997    0.0000 N   0  0
   -3.2788   -7.6851    0.0000 S   0  0
   -3.2813   -6.8601    0.0000 C   0  0
   -2.4542   -7.6833    0.0000 O   0  0
   -2.8708   -8.3958    0.0000 O   0  0
   -2.5662   -6.4500    0.0000 C   0  0
   -2.5683   -5.6257    0.0000 C   0  0
   -3.2845   -5.2145    0.0000 C   0  0
   -4.0001   -5.6336    0.0000 C   0  0
   -3.9945   -6.4565    0.0000 C   0  0
   -3.2881   -4.3895    0.0000 F   0  0
   -2.5598  -10.5750    0.0000 C   0  0
   -2.5598  -11.4011    0.0000 C   0  0
   -1.8455  -11.8124    0.0000 C   0  0
   -1.8495  -10.1619    0.0000 N   0  0
   -1.1347  -10.5694    0.0000 N   0  0
   -1.1276  -11.4004    0.0000 C   0  0
   -0.3351  -11.6504    0.0000 N   0  0
    0.1476  -10.9740    0.0000 C   0  0
   -0.3466  -10.3060    0.0000 C   0  0
    0.9726  -10.9669    0.0000 N   0  0
    1.3789  -10.2489    0.0000 C   0  0
    2.2039  -10.2418    0.0000 C   0  0
    0.9603   -9.5380    0.0000 O   0  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 10  1  0
 15 18  1  0
  8  9  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
  2  3  1  0
 23 22  1  0
 22 19  2  0
  4 19  1  0
 23 24  1  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
  1  2  2  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 29 30  1  0
 14 15  2  0
 29 31  2  0
M  END

><pIC50 value against TTDS00265>
9.39794000867204

><pIC50 value against TTDC00132>
7.88605664769316

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    4.2210   -5.6675    0.0000 C   0  0
    5.0463   -5.6675    0.0000 C   0  0
    3.8104   -6.3801    0.0000 O   0  0
    3.8104   -4.9550    0.0000 N   0  0
    2.4942   -4.2885    0.0000 S   0  0
    2.9850   -4.9550    0.0000 C   0  0
    2.4942   -5.6173    0.0000 N   0  0
    1.7090   -5.3656    0.0000 C   0  0
    1.7090   -4.5402    0.0000 C   0  0
    0.9964   -4.1296    0.0000 C   0  0
    0.2797   -4.5402    0.0000 C   0  0
    0.2797   -5.3656    0.0000 C   0  0
    0.9964   -5.7804    0.0000 C   0  0
   -1.1041   -2.8569    0.0000 C   0  0
   -1.8295   -3.2559    0.0000 C   0  0
   -1.8474   -4.0787    0.0000 N   0  0
   -1.1419   -4.5060    0.0000 C   0  0
   -0.4186   -4.1145    0.0000 C   0  0
   -0.3986   -3.2881    0.0000 C   0  0
   -1.0852   -2.0317    0.0000 N   0  0
   -0.3598   -1.6334    0.0000 S   0  0
   -0.3417   -0.8124    0.0000 C   0  0
    0.3831   -0.4201    0.0000 C   0  0
    0.4023    0.4042    0.0000 C   0  0
   -0.3038    0.8320    0.0000 C   0  0
   -1.0309    0.4335    0.0000 C   0  0
   -1.0466   -0.3896    0.0000 C   0  0
    0.4313   -1.4143    0.0000 O   0  0
    0.2198   -2.2106    0.0000 O   0  0
   -2.5319   -2.8304    0.0000 Cl  0  0
   -1.7650   -0.7874    0.0000 F   0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
 22 21  1  0
  4  6  1  0
 21 28  2  0
 21 29  2  0
  1  2  1  0
 15 30  1  0
  1  3  2  0
 27 31  1  0
M  END

><pIC50 value against TTDS00265>
8.95860731484177

><pIC50 value against TTDC00132>
8.04575749056067

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    3.2553   -5.9551    0.0000 C   0  0
    4.0809   -5.9551    0.0000 C   0  0
    2.8446   -6.6678    0.0000 O   0  0
    2.8446   -5.2424    0.0000 N   0  0
    1.5282   -4.5757    0.0000 S   0  0
    2.0191   -5.2424    0.0000 C   0  0
    1.5282   -5.9049    0.0000 N   0  0
    0.7428   -5.6531    0.0000 C   0  0
    0.7428   -4.8275    0.0000 C   0  0
    0.0301   -4.4168    0.0000 C   0  0
   -0.6868   -4.8275    0.0000 C   0  0
   -0.6868   -5.6531    0.0000 C   0  0
    0.0301   -6.0680    0.0000 C   0  0
   -2.0709   -3.1438    0.0000 C   0  0
   -2.7966   -3.5430    0.0000 C   0  0
   -2.8145   -4.3659    0.0000 C   0  0
   -2.1087   -4.7933    0.0000 C   0  0
   -1.3852   -4.4017    0.0000 C   0  0
   -1.3653   -3.5751    0.0000 C   0  0
   -2.0520   -2.3184    0.0000 N   0  0
   -1.3265   -1.9201    0.0000 S   0  0
   -1.3084   -1.0989    0.0000 C   0  0
   -0.5833   -0.7064    0.0000 C   0  0
   -0.5641    0.1181    0.0000 C   0  0
   -1.2705    0.5459    0.0000 C   0  0
   -1.9977    0.1474    0.0000 C   0  0
   -2.0135   -0.6759    0.0000 C   0  0
   -1.2528    1.3671    0.0000 O   0  0
   -0.5352   -1.7008    0.0000 O   0  0
   -0.7467   -2.4973    0.0000 O   0  0
   -0.5328    1.7624    0.0000 C   0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
  4  6  1  0
 25 28  1  0
 22 21  1  0
 21 29  2  0
  1  2  1  0
 21 30  2  0
  1  3  2  0
 28 31  1  0
M  END

><pIC50 value against TTDS00265>
5.82390874094432

><pIC50 value against TTDC00132>
5.93554201077308

$$$$

  SciTegic12011114592D

 28 31  0  0  0  0            999 V2000
    3.3173   -1.7886    0.0000 C   0  0
    3.3162   -2.6165    0.0000 N   0  0
    4.0315   -3.0296    0.0000 C   0  0
    4.7483   -2.6161    0.0000 C   0  0
    4.7455   -1.7849    0.0000 C   0  0
    4.0297   -1.3756    0.0000 C   0  0
    2.6024   -1.3760    0.0000 Cl  0  0
    4.0272   -0.5500    0.0000 N   0  0
    4.7409   -0.1352    0.0000 S   0  0
    4.7384    0.6903    0.0000 C   0  0
    5.5660   -0.1334    0.0000 O   0  0
    5.1491   -0.8463    0.0000 O   0  0
    5.4540    1.1007    0.0000 C   0  0
    5.4519    1.9255    0.0000 C   0  0
    4.7351    2.3370    0.0000 C   0  0
    4.0192    1.9176    0.0000 C   0  0
    4.0248    1.0942    0.0000 C   0  0
    4.7316    3.1625    0.0000 F   0  0
    5.4604   -3.0269    0.0000 C   0  0
    5.4604   -3.8536    0.0000 C   0  0
    6.1750   -4.2651    0.0000 C   0  0
    6.1710   -2.6136    0.0000 C   0  0
    6.8864   -3.0213    0.0000 C   0  0
    6.8935   -3.8529    0.0000 C   0  0
    7.6865   -4.1030    0.0000 N   0  0
    8.1695   -3.4262    0.0000 C   0  0
    7.6750   -2.7578    0.0000 O   0  0
    8.9950   -3.4191    0.0000 N   0  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 10  1  0
 15 18  1  0
  8  9  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
  2  3  1  0
 23 22  1  0
 22 19  2  0
  4 19  1  0
 23 24  2  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  1  2  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00265>
7.15490195998574

><pIC50 value against TTDC00132>
6.99567862621736

$$$$

  SciTegic08041117222D

 30 33  0  0  0  0            999 V2000
    3.0988   -5.0982    0.0000 C   0  0
    3.9247   -5.0982    0.0000 C   0  0
    2.6880   -5.8112    0.0000 O   0  0
    2.6880   -4.3852    0.0000 N   0  0
    1.3711   -3.7183    0.0000 S   0  0
    1.8621   -4.3852    0.0000 C   0  0
    1.3711   -5.0479    0.0000 N   0  0
    0.5853   -4.7961    0.0000 C   0  0
    0.5853   -3.9702    0.0000 C   0  0
   -0.1276   -3.5593    0.0000 C   0  0
   -0.8448   -3.9702    0.0000 C   0  0
   -0.8448   -4.7961    0.0000 C   0  0
   -0.1276   -5.2111    0.0000 C   0  0
   -2.2294   -2.2859    0.0000 C   0  0
   -2.9553   -2.6852    0.0000 N   0  0
   -2.9731   -3.5085    0.0000 C   0  0
   -2.2672   -3.9359    0.0000 C   0  0
   -1.5435   -3.5442    0.0000 C   0  0
   -1.5235   -2.7173    0.0000 N   0  0
   -2.2105   -1.4602    0.0000 N   0  0
   -1.4847   -1.0617    0.0000 S   0  0
   -1.4665   -0.2402    0.0000 C   0  0
   -0.7413    0.1524    0.0000 C   0  0
   -0.7220    0.9772    0.0000 C   0  0
   -1.4286    1.4051    0.0000 C   0  0
   -2.1561    1.0064    0.0000 C   0  0
   -2.1718    0.1829    0.0000 C   0  0
   -1.4109    2.2266    0.0000 C   0  0
   -0.6930   -0.8424    0.0000 O   0  0
   -0.9047   -1.6392    0.0000 O   0  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
  4  6  1  0
 25 28  1  0
 22 21  1  0
 21 29  2  0
  1  2  1  0
 21 30  2  0
M  END

><pIC50 value against TTDS00265>
7.18708664335714

><pIC50 value against TTDC00132>
5.89962945488244

$$$$

  SciTegic01181116592D

 24 27  0  0  0  0            999 V2000
    7.2465   -0.7202    0.0000 N   0  0
    7.2454   -1.5469    0.0000 C   0  0
    7.9596   -1.9593    0.0000 N   0  0
    7.9578   -0.3077    0.0000 C   0  0
    8.6726   -0.7166    0.0000 C   0  0
    8.6733   -1.5427    0.0000 C   0  0
    9.3880   -1.9533    0.0000 N   0  0
   10.1025   -1.5389    0.0000 C   0  0
   10.0977   -0.7096    0.0000 C   0  0
    9.3824   -0.3027    0.0000 N   0  0
    6.5313   -1.9584    0.0000 N   0  0
    9.3898   -2.7776    0.0000 C   0  0
   10.8179   -1.9482    0.0000 O   0  0
    7.9553    0.5166    0.0000 C   0  0
    8.6769   -3.1917    0.0000 C   0  0
    8.6766   -4.0124    0.0000 C   0  0
    9.3895   -4.4269    0.0000 O   0  0
   10.1044   -4.0145    0.0000 C   0  0
   10.1063   -3.1876    0.0000 C   0  0
   10.7841   -0.2529    0.0000 C   0  0
   11.5599   -0.5410    0.0000 C   0  0
   12.0722    0.1059    0.0000 C   0  0
   11.6139    0.7924    0.0000 N   0  0
   10.8199    0.5674    0.0000 N   0  0
  2  3  1  0
 12  7  1  0
  5  6  1  0
  8 13  2  0
  3  6  2  0
  4 14  1  0
 12 15  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  5  4  2  0
  8  9  1  0
 12 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  1  1  0
  9 20  1  0
 21 22  2  0
  9 10  2  0
 10  5  1  0
  2 11  1  0
 20 21  1  0
 22 23  1  0
 23 24  1  0
 24 20  2  0
M  END

><pIC50 value against TTDS00265>
9.09691001300806

><pIC50 value against TTDC00132>
7.16749108729376

$$$$

  SciTegic04021211102D

 34 38  0  0  0  0            999 V2000
   -0.9848  -16.3875    0.0000 N   0  0
   -0.9859  -17.2148    0.0000 C   0  0
   -0.2711  -17.6277    0.0000 N   0  0
   -0.2729  -15.9747    0.0000 C   0  0
   -0.2754  -15.1497    0.0000 N   0  0
    0.4425  -16.3838    0.0000 C   0  0
    0.4474  -17.2149    0.0000 C   0  0
    1.2392  -17.4671    0.0000 N   0  0
    1.7238  -16.7918    0.0000 C   0  0
    1.2313  -16.1225    0.0000 C   0  0
    1.4987  -18.2502    0.0000 C   0  0
    0.9503  -18.8665    0.0000 C   0  0
    2.3067  -18.4170    0.0000 C   0  0
    1.4809  -15.3368    0.0000 C   0  0
    2.2814  -15.1334    0.0000 C   0  0
    0.9260  -14.7265    0.0000 O   0  0
    2.8544  -15.7260    0.0000 N   0  0
    3.6534  -15.5236    0.0000 C   0  0
    3.8782  -14.7289    0.0000 C   0  0
    3.2978  -14.1366    0.0000 N   0  0
    2.5010  -14.3421    0.0000 C   0  0
    4.2287  -16.1150    0.0000 N   0  0
    5.0114  -15.8533    0.0000 C   0  0  1  0  0  0
    5.6820  -16.3286    0.0000 C   0  0  2  0  0  0
    6.3455  -15.8383    0.0000 C   0  0
    6.0841  -15.0557    0.0000 N   0  0
    5.2592  -15.0626    0.0000 C   0  0
    5.6902  -17.1536    0.0000 C   0  0
    4.9794  -17.5686    0.0000 C   0  0
    4.9873  -18.3928    0.0000 C   0  0
    5.7064  -18.7990    0.0000 C   0  0
    6.4190  -18.3749    0.0000 C   0  0
    6.4076  -17.5521    0.0000 C   0  0
    5.7157  -19.6239    0.0000 F   0  0
  6  4  2  0
 15 17  2  0
  4  1  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  8  9  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 21 15  1  0
 10  6  1  0
 18 22  1  0
 23 22  1  6
 23 24  1  0
  8 11  1  0
  4  5  1  0
 11 12  1  0
  6  7  1  0
 24 25  1  0
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 26 27  1  0
 27 23  1  0
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  2  3  1  0
 28 29  2  0
 10 14  1  0
 29 30  1  0
  3  7  2  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
 14 16  2  0
 31 34  1  0
M  END

><pIC50 value against TTDS00265>
5.95860731484178

><pIC50 value against TTDC00132>
8

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    3.1339   -4.8582    0.0000 C   0  0
    3.9592   -4.8582    0.0000 C   0  0
    2.7234   -5.5707    0.0000 O   0  0
    2.7234   -4.1458    0.0000 N   0  0
    1.4074   -3.4793    0.0000 S   0  0
    1.8981   -4.1458    0.0000 C   0  0
    1.4074   -4.8080    0.0000 N   0  0
    0.6223   -4.5563    0.0000 C   0  0
    0.6223   -3.7310    0.0000 C   0  0
   -0.0902   -3.3205    0.0000 C   0  0
   -0.8069   -3.7310    0.0000 C   0  0
   -0.8069   -4.5563    0.0000 C   0  0
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   -2.1905   -2.0479    0.0000 C   0  0
   -2.9159   -2.4469    0.0000 C   0  0
   -2.9337   -3.2696    0.0000 N   0  0
   -2.2282   -3.6968    0.0000 C   0  0
   -1.5051   -3.3053    0.0000 C   0  0
   -1.4851   -2.4791    0.0000 C   0  0
   -2.1716   -1.2228    0.0000 N   0  0
   -1.4463   -0.8246    0.0000 S   0  0
   -1.4281   -0.0037    0.0000 C   0  0
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   -0.6842    1.2129    0.0000 C   0  0
   -1.3903    1.6405    0.0000 C   0  0
   -2.1173    1.2421    0.0000 C   0  0
   -2.1330    0.4191    0.0000 C   0  0
   -0.6552   -0.6054    0.0000 O   0  0
   -0.8667   -1.4017    0.0000 O   0  0
   -3.6182   -2.0214    0.0000 Cl  0  0
   -1.3726    2.4614    0.0000 Cl  0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
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 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
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 25 26  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
 22 21  1  0
  4  6  1  0
 21 28  2  0
 21 29  2  0
  1  2  1  0
 15 30  1  0
  1  3  2  0
 25 31  1  0
M  END

><pIC50 value against TTDS00265>
9

><pIC50 value against TTDC00132>
8.06048074738138

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   -5.4514  -17.0791    0.0000 C   0  0
   -5.4526  -17.9065    0.0000 N   0  0
   -4.7378  -18.3194    0.0000 C   0  0
   -4.0213  -17.9060    0.0000 C   0  0
   -4.0242  -17.0755    0.0000 C   0  0
   -4.7396  -16.6664    0.0000 C   0  0
   -6.1673  -16.6668    0.0000 Cl  0  0
   -4.7420  -15.8414    0.0000 N   0  0
   -4.0288  -15.4267    0.0000 S   0  0
   -4.0313  -14.6017    0.0000 C   0  0
   -3.2042  -15.4250    0.0000 O   0  0
   -3.6208  -16.1375    0.0000 O   0  0
   -3.3162  -14.1916    0.0000 C   0  0
   -3.3183  -13.3674    0.0000 C   0  0
   -4.0345  -12.9562    0.0000 C   0  0
   -4.7501  -13.3753    0.0000 C   0  0
   -4.7445  -14.1981    0.0000 C   0  0
   -4.0381  -12.1312    0.0000 F   0  0
   -3.3098  -18.3166    0.0000 C   0  0
   -3.3098  -19.1428    0.0000 C   0  0
   -2.5955  -19.5541    0.0000 C   0  0
   -2.5995  -17.9035    0.0000 C   0  0
   -1.8847  -18.3111    0.0000 N   0  0
   -1.8776  -19.1420    0.0000 C   0  0
   -1.0851  -19.3921    0.0000 N   0  0
   -0.6024  -18.7156    0.0000 C   0  0
   -1.0966  -18.0476    0.0000 C   0  0
    0.2226  -18.7085    0.0000 N   0  0
    0.6289  -17.9905    0.0000 C   0  0
    1.4539  -17.9834    0.0000 C   0  0
    0.2103  -17.2796    0.0000 O   0  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 10  1  0
 15 18  1  0
  8  9  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
  2  3  1  0
 23 22  1  0
 22 19  2  0
  4 19  1  0
 23 24  1  0
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  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  2  0
 24 25  2  0
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 27 23  1  0
  1  2  2  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 29 30  1  0
 14 15  2  0
 29 31  2  0
M  END

><pIC50 value against TTDS00265>
8.18045606445813

><pIC50 value against TTDC00132>
6.92811799269387

$$$$

  SciTegic12011114592D

 28 31  0  0  0  0            999 V2000
    4.0262   -1.2841    0.0000 C   0  0
    4.0250   -2.1120    0.0000 N   0  0
    4.7402   -2.5251    0.0000 C   0  0
    5.4572   -2.1115    0.0000 C   0  0
    5.4543   -1.2805    0.0000 C   0  0
    4.7384   -0.8711    0.0000 C   0  0
    3.3111   -0.8716    0.0000 Cl  0  0
    4.7360   -0.0455    0.0000 N   0  0
    5.4497    0.3693    0.0000 S   0  0
    5.4472    1.1949    0.0000 C   0  0
    6.2748    0.3710    0.0000 O   0  0
    5.8579   -0.3419    0.0000 O   0  0
    6.1627    1.6052    0.0000 C   0  0
    6.1606    2.4299    0.0000 C   0  0
    5.4440    2.8414    0.0000 C   0  0
    4.7279    2.4221    0.0000 C   0  0
    4.7335    1.5987    0.0000 C   0  0
    5.4404    3.6669    0.0000 F   0  0
    6.1691   -2.5224    0.0000 C   0  0
    6.1691   -3.3490    0.0000 C   0  0
    6.8839   -3.7606    0.0000 C   0  0
    6.8799   -2.1090    0.0000 C   0  0
    7.5951   -2.5169    0.0000 C   0  0
    7.6022   -3.3483    0.0000 C   0  0
    8.3952   -3.5986    0.0000 N   0  0
    8.8782   -2.9217    0.0000 C   0  0
    8.3837   -2.2532    0.0000 S   0  0
    9.7038   -2.9146    0.0000 N   0  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 10  1  0
 15 18  1  0
  8  9  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 21 24  2  0
  2  3  1  0
 23 22  2  0
 22 19  1  0
  4 19  1  0
 23 24  1  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
  1  2  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00265>
7.61978875828839

><pIC50 value against TTDC00132>
7.35654732351381

$$$$

  SciTegic08041117222D

 32 35  0  0  0  0            999 V2000
    3.6909   -5.6191    0.0000 C   0  0
    4.5165   -5.6191    0.0000 C   0  0
    3.2802   -6.3318    0.0000 O   0  0
    3.2802   -4.9064    0.0000 N   0  0
    1.9638   -4.2397    0.0000 S   0  0
    2.4547   -4.9064    0.0000 C   0  0
    1.9638   -5.5689    0.0000 N   0  0
    1.1784   -5.3171    0.0000 C   0  0
    1.1784   -4.4915    0.0000 C   0  0
    0.4657   -4.0808    0.0000 C   0  0
   -0.2512   -4.4915    0.0000 C   0  0
   -0.2512   -5.3171    0.0000 C   0  0
    0.4657   -5.7320    0.0000 C   0  0
   -1.6353   -2.8078    0.0000 C   0  0
   -2.3610   -3.2069    0.0000 C   0  0
   -2.3789   -4.0299    0.0000 N   0  0
   -1.6732   -4.4572    0.0000 C   0  0
   -0.9496   -4.0657    0.0000 C   0  0
   -0.9297   -3.2391    0.0000 C   0  0
   -1.6164   -1.9824    0.0000 N   0  0
   -0.8909   -1.5841    0.0000 S   0  0
   -0.8728   -0.7629    0.0000 C   0  0
   -0.1478   -0.3704    0.0000 C   0  0
   -0.1285    0.4541    0.0000 C   0  0
   -0.8349    0.8819    0.0000 C   0  0
   -1.5621    0.4834    0.0000 C   0  0
   -1.5779   -0.3399    0.0000 C   0  0
   -0.8172    1.7031    0.0000 O   0  0
   -0.0996   -1.3648    0.0000 O   0  0
   -0.3111   -2.1613    0.0000 O   0  0
   -0.0972    2.0984    0.0000 C   0  0
   -3.0636   -2.7813    0.0000 Cl  0  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
  4  6  1  0
 25 28  1  0
 22 21  1  0
 21 29  2  0
  1  2  1  0
 21 30  2  0
  1  3  2  0
 28 31  1  0
  1  4  1  0
 15 32  1  0
M  END

><pIC50 value against TTDS00265>
8.67778070526608

><pIC50 value against TTDC00132>
8.30102999566398

$$$$

  SciTegic04021211102D

 34 38  0  0  0  0            999 V2000
    9.5902  -13.5791    0.0000 N   0  0
    9.5891  -14.4065    0.0000 C   0  0
   10.3039  -14.8194    0.0000 N   0  0
   10.3021  -13.1664    0.0000 C   0  0
   10.2996  -12.3414    0.0000 N   0  0
   11.0175  -13.5755    0.0000 C   0  0
   11.0224  -14.4065    0.0000 C   0  0
   11.8142  -14.6587    0.0000 N   0  0
   12.2988  -13.9835    0.0000 C   0  0
   11.8063  -13.3141    0.0000 C   0  0
   12.0737  -15.4419    0.0000 C   0  0
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   11.5010  -11.9182    0.0000 O   0  0
   13.4470  -12.8499    0.0000 N   0  0
   14.2351  -12.6088    0.0000 C   0  0
   14.4208  -11.8040    0.0000 C   0  0
   13.8121  -11.2408    0.0000 N   0  0
   13.0263  -11.4850    0.0000 C   0  0
   14.8386  -13.1713    0.0000 N   0  0
   15.6275  -12.9299    0.0000 C   0  0  1  0  0  0
   16.2859  -13.4221    0.0000 C   0  0  2  0  0  0
   16.9616  -12.9487    0.0000 C   0  0
   16.7202  -12.1598    0.0000 O   0  0
   15.8953  -12.1457    0.0000 C   0  0
   16.2731  -14.2470    0.0000 C   0  0
   15.5520  -14.6438    0.0000 C   0  0
   15.5389  -15.4679    0.0000 C   0  0
   16.2475  -15.8923    0.0000 C   0  0
   16.9706  -15.4864    0.0000 C   0  0
   16.9802  -14.6636    0.0000 C   0  0
   16.2358  -16.7172    0.0000 F   0  0
  6  4  2  0
 15 17  2  0
  4  1  1  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  8  9  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 21 15  1  0
 10  6  1  0
 18 22  1  0
 23 22  1  6
 23 24  1  0
  8 11  1  0
  4  5  1  0
 11 12  1  0
  6  7  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 11 13  1  0
 24 28  1  6
  2  3  1  0
 28 29  2  0
 10 14  1  0
 29 30  1  0
  3  7  2  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
 14 16  2  0
 31 34  1  0
M  END

><pIC50 value against TTDS00265>
6.30102999566398

><pIC50 value against TTDC00132>
6.58502665202918

$$$$

  SciTegic12011114592D

 27 30  0  0  0  0            999 V2000
   10.6929  -17.5795    0.0000 C   0  0
   10.6918  -18.4070    0.0000 N   0  0
   11.4068  -18.8200    0.0000 C   0  0
   12.1234  -18.4066    0.0000 C   0  0
   12.1206  -17.5758    0.0000 C   0  0
   11.4050  -17.1666    0.0000 C   0  0
    9.9783  -17.1670    0.0000 Cl  0  0
   11.4025  -16.3414    0.0000 N   0  0
   12.1160  -15.9267    0.0000 S   0  0
   12.1135  -15.1015    0.0000 C   0  0
   12.9408  -15.9249    0.0000 O   0  0
   12.5240  -16.6376    0.0000 O   0  0
   12.8288  -14.6913    0.0000 C   0  0
   12.8267  -13.8668    0.0000 C   0  0
   12.1102  -13.4554    0.0000 C   0  0
   11.3945  -13.8747    0.0000 C   0  0
   11.4001  -14.6978    0.0000 C   0  0
   12.1067  -12.6302    0.0000 F   0  0
   12.8352  -18.8173    0.0000 C   0  0
   12.8352  -19.6436    0.0000 C   0  0
   13.5496  -20.0550    0.0000 C   0  0
   13.5456  -18.4041    0.0000 C   0  0
   14.2607  -18.8117    0.0000 N   0  0
   14.2678  -19.6429    0.0000 C   0  0
   15.0605  -19.8930    0.0000 N   0  0
   15.5433  -19.2164    0.0000 C   0  0
   15.0490  -18.5483    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 10  1  0
 15 18  1  0
  8  9  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
  2  3  1  0
 23 22  1  0
 22 19  2  0
  4 19  1  0
 23 24  1  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END

><pIC50 value against TTDS00265>
6.64016451766011

><pIC50 value against TTDC00132>
6.24108810760203

$$$$

  SciTegic08041117222D

 34 37  0  0  0  0            999 V2000
    3.1362   -4.8616    0.0000 C   0  0
    3.9620   -4.8616    0.0000 C   0  0
    2.7253   -5.5746    0.0000 O   0  0
    2.7253   -4.1487    0.0000 N   0  0
    1.4084   -3.4818    0.0000 S   0  0
    1.8994   -4.1487    0.0000 C   0  0
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    0.6227   -3.7336    0.0000 C   0  0
   -0.0902   -3.3228    0.0000 C   0  0
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   -0.8074   -4.5595    0.0000 C   0  0
   -0.0902   -4.9745    0.0000 C   0  0
   -2.1921   -2.0493    0.0000 C   0  0
   -2.9179   -2.4486    0.0000 C   0  0
   -2.9358   -3.2719    0.0000 N   0  0
   -2.2298   -3.6994    0.0000 C   0  0
   -1.5061   -3.3077    0.0000 C   0  0
   -1.4861   -2.4808    0.0000 C   0  0
   -2.1731   -1.2237    0.0000 N   0  0
   -1.4474   -0.8252    0.0000 S   0  0
   -1.4291   -0.0037    0.0000 C   0  0
   -0.7040    0.3889    0.0000 C   0  0
   -0.6846    1.2137    0.0000 C   0  0
   -1.3913    1.6417    0.0000 C   0  0
   -2.1188    1.2430    0.0000 C   0  0
   -2.1345    0.4194    0.0000 C   0  0
   -0.6557   -0.6059    0.0000 O   0  0
   -0.8673   -1.4026    0.0000 O   0  0
   -3.6207   -2.0228    0.0000 Cl  0  0
   -2.8217    1.6685    0.0000 C   0  0
   -2.8048    2.4900    0.0000 C   0  0
   -3.5417    1.2724    0.0000 C   0  0
   -3.4071    2.2576    0.0000 C   0  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
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 20 21  1  0
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 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
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 25 26  1  0
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 26 27  2  0
 27 22  1  0
 22 21  1  0
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 21 28  2  0
 21 29  2  0
  1  2  1  0
 15 30  1  0
  1  3  2  0
 26 31  1  0
  1  4  1  0
 31 32  1  0
  5  6  1  0
 31 33  1  0
  6  7  2  0
 31 34  1  0
M  END

><pIC50 value against TTDS00265>
8.67778070526608

><pIC50 value against TTDC00132>
7.88605664769316

$$$$

  SciTegic04021211102D

 34 38  0  0  0  0            999 V2000
    9.5069  -13.2083    0.0000 N   0  0
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   10.2206  -14.4485    0.0000 N   0  0
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   12.2155  -13.6127    0.0000 C   0  0
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 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
 14 16  2  0
 31 34  1  0
M  END

><pIC50 value against TTDS00265>
5.4089353929735

><pIC50 value against TTDC00132>
6.63827216398241

$$$$

  SciTegic08041117222D

 32 35  0  0  0  0            999 V2000
    3.2564   -5.7080    0.0000 C   0  0
    4.0822   -5.7080    0.0000 C   0  0
    2.8455   -6.4210    0.0000 O   0  0
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    1.5287   -4.3282    0.0000 S   0  0
    2.0198   -4.9951    0.0000 C   0  0
    1.5287   -5.6578    0.0000 N   0  0
    0.7431   -5.4059    0.0000 C   0  0
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   -1.3658   -3.3273    0.0000 C   0  0
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   -1.2532    1.6165    0.0000 O   0  0
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   -0.7470   -2.2492    0.0000 O   0  0
   -0.5329    2.0119    0.0000 C   0  0
   -3.5003   -2.8693    0.0000 C   0  0
  5  6  1  0
  6  7  2  0
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 27 22  1  0
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 25 28  1  0
 22 21  1  0
 21 29  2  0
  1  2  1  0
 21 30  2  0
  1  3  2  0
 28 31  1  0
  1  4  1  0
 15 32  1  0
M  END

><pIC50 value against TTDS00265>
8.22184874961636

><pIC50 value against TTDC00132>
7.74472749489669

$$$$

  SciTegic12011114592D

 31 34  0  0  0  0            999 V2000
   -3.6639  -25.0666    0.0000 C   0  0
   -3.6651  -25.8940    0.0000 N   0  0
   -2.9503  -26.3069    0.0000 C   0  0
   -2.2338  -25.8935    0.0000 C   0  0
   -2.2367  -25.0630    0.0000 C   0  0
   -2.9521  -24.6539    0.0000 C   0  0
   -4.3785  -24.6543    0.0000 Cl  0  0
   -2.9545  -23.8289    0.0000 N   0  0
   -2.2413  -23.4142    0.0000 S   0  0
   -2.2438  -22.5892    0.0000 C   0  0
   -1.4167  -23.4125    0.0000 O   0  0
   -1.8333  -24.1250    0.0000 O   0  0
   -1.5287  -22.1791    0.0000 C   0  0
   -1.5308  -21.3549    0.0000 C   0  0
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   -2.9570  -22.1856    0.0000 C   0  0
   -2.2506  -20.1187    0.0000 F   0  0
   -1.5223  -26.3041    0.0000 C   0  0
   -1.5223  -27.1303    0.0000 C   0  0
   -0.8080  -27.5416    0.0000 C   0  0
   -0.8120  -25.8910    0.0000 C   0  0
   -0.0972  -26.2986    0.0000 C   0  0
   -0.0901  -27.1295    0.0000 C   0  0
    0.7024  -27.3796    0.0000 N   0  0
    1.1851  -26.7031    0.0000 C   0  0
    0.6909  -26.0351    0.0000 N   0  0
    2.0101  -26.6960    0.0000 N   0  0
    2.4164  -25.9780    0.0000 C   0  0
    3.2414  -25.9709    0.0000 C   0  0
    1.9978  -25.2671    0.0000 O   0  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 10  1  0
 15 18  1  0
  8  9  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
  2  3  1  0
 23 22  1  0
 22 19  2  0
  4 19  1  0
 23 24  2  0
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  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  2  0
 24 25  1  0
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 27 23  1  0
  1  2  2  0
 26 28  1  0
 13 14  1  0
 28 29  1  0
  1  7  1  0
 29 30  1  0
 14 15  2  0
 29 31  2  0
M  END

><pIC50 value against TTDS00265>
7.69897000433602

><pIC50 value against TTDC00132>
6.47495519296316

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    3.7824   -5.7480    0.0000 C   0  0
    4.6081   -5.7480    0.0000 C   0  0
    3.3717   -6.4609    0.0000 O   0  0
    3.3717   -5.0353    0.0000 N   0  0
    2.0552   -4.3685    0.0000 S   0  0
    2.5461   -5.0353    0.0000 C   0  0
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    1.2697   -5.4460    0.0000 C   0  0
    1.2697   -4.6204    0.0000 C   0  0
    0.5570   -4.2097    0.0000 C   0  0
   -0.1600   -4.6204    0.0000 C   0  0
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   -1.5442   -2.9365    0.0000 C   0  0
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   -2.2877   -4.1588    0.0000 C   0  0
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   -0.7260    1.5747    0.0000 O   0  0
   -0.0083   -1.4935    0.0000 O   0  0
   -0.2198   -2.2901    0.0000 O   0  0
   -0.0059    1.9699    0.0000 C   0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
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 14 19  2  0
 18 11  1  0
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 14 20  1  0
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 20 21  1  0
  5  9  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
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 24 25  2  0
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 25 26  1  0
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 26 27  2  0
 27 22  1  0
  4  6  1  0
 25 28  1  0
 22 21  1  0
 21 29  2  0
  1  2  1  0
 21 30  2  0
  1  3  2  0
 28 31  1  0
M  END

><pIC50 value against TTDS00265>
7.53760200210104

><pIC50 value against TTDC00132>
7.48148606012211

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    4.0010   -5.7753    0.0000 C   0  0
    4.8264   -5.7753    0.0000 C   0  0
    3.5904   -6.4878    0.0000 O   0  0
    3.5904   -5.0627    0.0000 N   0  0
    2.2743   -4.3962    0.0000 S   0  0
    2.7652   -5.0627    0.0000 C   0  0
    2.2743   -5.7251    0.0000 N   0  0
    1.4892   -5.4733    0.0000 C   0  0
    1.4892   -4.6480    0.0000 C   0  0
    0.7766   -4.2374    0.0000 C   0  0
    0.0599   -4.6480    0.0000 C   0  0
    0.0599   -5.4733    0.0000 C   0  0
    0.7766   -5.8880    0.0000 C   0  0
   -1.3238   -2.9646    0.0000 C   0  0
   -2.0494   -3.3638    0.0000 C   0  0
   -2.0672   -4.1865    0.0000 N   0  0
   -1.3617   -4.6137    0.0000 C   0  0
   -0.6383   -4.2222    0.0000 C   0  0
   -0.6184   -3.3959    0.0000 C   0  0
   -1.3049   -2.1395    0.0000 N   0  0
   -0.5796   -1.7412    0.0000 S   0  0
   -0.5615   -0.9202    0.0000 C   0  0
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    0.1826    0.2964    0.0000 C   0  0
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   -1.2507    0.3257    0.0000 C   0  0
   -1.2664   -0.4974    0.0000 C   0  0
    0.2115   -1.5221    0.0000 O   0  0
    0.0000   -2.3184    0.0000 O   0  0
   -2.7517   -2.9382    0.0000 Cl  0  0
   -1.9848   -0.8952    0.0000 Cl  0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
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 20 21  1  0
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 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
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 25 26  1  0
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 26 27  2  0
 27 22  1  0
 22 21  1  0
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 21 28  2  0
 21 29  2  0
  1  2  1  0
 15 30  1  0
  1  3  2  0
 27 31  1  0
M  END

><pIC50 value against TTDS00265>
9

><pIC50 value against TTDC00132>
8.30980391997149

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    3.1339   -4.8582    0.0000 C   0  0
    3.9592   -4.8582    0.0000 C   0  0
    2.7234   -5.5707    0.0000 O   0  0
    2.7234   -4.1458    0.0000 N   0  0
    1.4074   -3.4793    0.0000 S   0  0
    1.8981   -4.1458    0.0000 C   0  0
    1.4074   -4.8080    0.0000 N   0  0
    0.6223   -4.5563    0.0000 C   0  0
    0.6223   -3.7310    0.0000 C   0  0
   -0.0902   -3.3205    0.0000 C   0  0
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   -0.8069   -4.5563    0.0000 C   0  0
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   -2.1905   -2.0479    0.0000 C   0  0
   -2.9159   -2.4469    0.0000 C   0  0
   -2.9337   -3.2696    0.0000 N   0  0
   -2.2282   -3.6968    0.0000 C   0  0
   -1.5051   -3.3053    0.0000 C   0  0
   -1.4851   -2.4791    0.0000 C   0  0
   -2.1716   -1.2228    0.0000 N   0  0
   -1.4463   -0.8246    0.0000 S   0  0
   -1.4281   -0.0037    0.0000 C   0  0
   -0.7035    0.3887    0.0000 C   0  0
   -0.6842    1.2129    0.0000 C   0  0
   -1.3903    1.6405    0.0000 C   0  0
   -2.1173    1.2421    0.0000 C   0  0
   -2.1330    0.4191    0.0000 C   0  0
   -0.6552   -0.6054    0.0000 O   0  0
   -0.8667   -1.4017    0.0000 O   0  0
   -3.6182   -2.0214    0.0000 Cl  0  0
   -2.8197    1.6673    0.0000 Cl  0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  8 13  2  0
 25 26  1  0
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 26 27  2  0
 27 22  1  0
 22 21  1  0
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 21 28  2  0
 21 29  2  0
  1  2  1  0
 15 30  1  0
  1  3  2  0
 26 31  1  0
M  END

><pIC50 value against TTDS00265>
9

><pIC50 value against TTDC00132>
7.92081875395237

$$$$

  SciTegic01181116592D

 26 29  0  0  0  0            999 V2000
    6.9694   -9.4625    0.0000 N   0  0
    6.9682  -10.2898    0.0000 C   0  0
    7.6831  -10.7027    0.0000 N   0  0
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    9.1144  -11.5216    0.0000 C   0  0
   10.5438  -10.6916    0.0000 O   0  0
    7.6788   -8.2247    0.0000 C   0  0
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    8.4007  -12.7575    0.0000 C   0  0
    9.1142  -13.1723    0.0000 O   0  0
    9.8296  -12.7596    0.0000 C   0  0
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   10.5319   -9.0368    0.0000 C   0  0
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   11.9606   -9.0305    0.0000 C   0  0
   11.9561   -8.2046    0.0000 C   0  0
   11.2341   -7.7967    0.0000 N   0  0
   10.5256   -8.2152    0.0000 C   0  0
   12.6674   -7.7869    0.0000 C   0  0
  5  6  1  0
  8 13  2  0
  3  6  2  0
  4 14  1  0
 12 15  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  5  4  2  0
  8  9  1  0
 12 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  1  1  0
  9 10  2  0
 20 21  2  0
 10  5  1  0
 21 22  1  0
 22 23  2  0
  2 11  1  0
 23 24  1  0
  2  3  1  0
 24 25  2  0
 25 20  1  0
  9 20  1  0
 12  7  1  0
 23 26  1  0
M  END

><pIC50 value against TTDS00265>
8.30102999566398

><pIC50 value against TTDC00132>
7.60205999132796

$$$$

  SciTegic12011114592D

 28 31  0  0  0  0            999 V2000
    3.5652   -9.3083    0.0000 C   0  0
    3.5641  -10.1357    0.0000 N   0  0
    4.2789  -10.5485    0.0000 C   0  0
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    4.9925   -9.3047    0.0000 C   0  0
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    4.9821   -5.1854    0.0000 C   0  0
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    5.7069  -10.5458    0.0000 C   0  0
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    6.4211  -11.7832    0.0000 C   0  0
    6.4171  -10.1327    0.0000 N   0  0
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    7.1391  -11.3712    0.0000 C   0  0
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    8.4143  -10.9448    0.0000 C   0  0
    7.9201  -10.2768    0.0000 C   0  0
    9.2393  -10.9377    0.0000 N   0  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 10  1  0
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  8  9  1  0
  4  5  1  0
 19 20  1  0
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 10 13  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
  1  2  2  0
 26 28  1  0
M  END

><pIC50 value against TTDS00265>
7.45593195564972

><pIC50 value against TTDC00132>
6.38195190328791

$$$$

  SciTegic08041117222D

 34 37  0  0  0  0            999 V2000
    4.0030   -5.7781    0.0000 C   0  0
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    3.5922   -6.4910    0.0000 O   0  0
    3.5922   -5.0652    0.0000 N   0  0
    2.2755   -4.3983    0.0000 S   0  0
    2.7665   -5.0652    0.0000 C   0  0
    2.2755   -5.7279    0.0000 N   0  0
    1.4899   -5.4760    0.0000 C   0  0
    1.4899   -4.6503    0.0000 C   0  0
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    0.0000   -2.3196    0.0000 O   0  0
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   -2.7013   -1.2988    0.0000 F   0  0
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  1  2  1  0
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  1  3  2  0
 27 31  1  0
  1  4  1  0
 31 32  1  0
  5  6  1  0
 31 33  1  0
  6  7  2  0
 31 34  1  0
M  END

><pIC50 value against TTDS00265>
9

><pIC50 value against TTDC00132>
8.09691001300806

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    3.0988   -5.0982    0.0000 C   0  0
    3.9247   -5.0982    0.0000 C   0  0
    2.6880   -5.8112    0.0000 O   0  0
    2.6880   -4.3852    0.0000 N   0  0
    1.3711   -3.7183    0.0000 S   0  0
    1.8621   -4.3852    0.0000 C   0  0
    1.3711   -5.0479    0.0000 N   0  0
    0.5853   -4.7961    0.0000 C   0  0
    0.5853   -3.9702    0.0000 C   0  0
   -0.1276   -3.5593    0.0000 C   0  0
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   -0.8448   -4.7961    0.0000 C   0  0
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   -1.5435   -3.5442    0.0000 C   0  0
   -1.5235   -2.7173    0.0000 N   0  0
   -2.2105   -1.4602    0.0000 N   0  0
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   -1.4665   -0.2402    0.0000 C   0  0
   -0.7413    0.1524    0.0000 C   0  0
   -0.7220    0.9772    0.0000 C   0  0
   -1.4286    1.4051    0.0000 C   0  0
   -2.1561    1.0064    0.0000 C   0  0
   -2.1718    0.1829    0.0000 C   0  0
   -1.4109    2.2266    0.0000 C   0  0
   -0.6930   -0.8424    0.0000 O   0  0
   -0.9047   -1.6392    0.0000 O   0  0
   -2.9128   -1.0336    0.0000 C   0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
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  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
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 22 23  2  0
 11 12  2  0
 23 24  1  0
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 24 25  2  0
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 25 26  1  0
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 26 27  2  0
 27 22  1  0
  4  6  1  0
 25 28  1  0
 22 21  1  0
 21 29  2  0
  1  2  1  0
 21 30  2  0
  1  3  2  0
 20 31  1  0
M  END

><pIC50 value against TTDS00265>
6.57024771999759

><pIC50 value against TTDC00132>
6.47625353318844

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    3.3650  -17.9068    0.0000 C   0  0
    4.1900  -17.9068    0.0000 C   0  0
    2.9546  -18.6191    0.0000 O   0  0
    2.9546  -17.1905    0.0000 N   0  0
    1.6391  -16.5242    0.0000 S   0  0
    2.1297  -17.1905    0.0000 C   0  0
    1.6391  -17.8567    0.0000 N   0  0
    0.8543  -17.6050    0.0000 C   0  0
    0.8543  -16.7800    0.0000 C   0  0
    0.1420  -16.3655    0.0000 C   0  0
   -0.5744  -16.7800    0.0000 C   0  0
   -0.5744  -17.6050    0.0000 C   0  0
    0.1420  -18.0155    0.0000 C   0  0
   -1.9575  -15.0974    0.0000 C   0  0
   -2.6828  -15.4922    0.0000 N   0  0
   -2.7006  -16.3146    0.0000 C   0  0
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   -1.2524  -15.5243    0.0000 N   0  0
   -1.9386  -14.2727    0.0000 N   0  0
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   -0.4187  -13.6555    0.0000 O   0  0
   -0.6343  -14.4557    0.0000 O   0  0
   -0.4710  -12.6618    0.0000 C   0  0
   -0.4518  -11.8378    0.0000 C   0  0
   -1.1577  -11.4062    0.0000 C   0  0
   -1.8844  -11.8086    0.0000 C   0  0
   -1.9001  -12.6313    0.0000 C   0  0
   -1.1399  -10.5814    0.0000 O   0  0
   -0.4162  -10.1865    0.0000 C   0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 11 12  2  0
 21 24  2  0
 12 13  1  0
 22 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
  4  6  1  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
  1  2  1  0
 27 30  1  0
  1  3  2  0
 30 31  1  0
M  END

><pIC50 value against TTDS00265>
7.24412514432751

><pIC50 value against TTDC00132>
5.60205999132796

$$$$

  SciTegic01181116592D

 27 30  0  0  0  0            999 V2000
   -2.4345  -17.4684    0.0000 N   0  0
   -2.4356  -18.2957    0.0000 C   0  0
   -1.7209  -18.7085    0.0000 N   0  0
   -1.7227  -17.0557    0.0000 C   0  0
   -1.0074  -17.4648    0.0000 C   0  0
   -1.0067  -18.2915    0.0000 C   0  0
   -0.2915  -18.7025    0.0000 N   0  0
    0.4235  -18.2877    0.0000 C   0  0
    0.4187  -17.4578    0.0000 C   0  0
   -0.2971  -17.0507    0.0000 N   0  0
   -3.1503  -18.7076    0.0000 N   0  0
   -0.2897  -19.5274    0.0000 C   0  0  1  0  0  0
    1.1394  -18.6974    0.0000 O   0  0
   -1.7252  -16.2308    0.0000 C   0  0
   -1.0031  -19.9417    0.0000 C   0  0
   -1.0034  -20.7630    0.0000 C   0  0
   -0.2900  -21.1778    0.0000 C   0  0  1  0  0  0
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    0.4273  -19.9376    0.0000 C   0  0
   -0.2914  -22.0027    0.0000 O   0  0
    1.1275  -17.0428    0.0000 C   0  0
    1.8447  -17.4526    0.0000 C   0  0
    2.5562  -17.0365    0.0000 C   0  0
    2.5516  -16.2108    0.0000 C   0  0
    1.8297  -15.8029    0.0000 N   0  0
    1.1212  -16.2213    0.0000 C   0  0
    3.2629  -15.7931    0.0000 C   0  0
  8 13  2  0
  3  6  2  0
  4 14  1  0
 12 15  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  5  4  2  0
  8  9  1  0
 12 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  1  1  0
 17 20  1  1
  9 10  2  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
  2 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 12  7  1  6
 25 26  2  0
 26 21  1  0
  9 21  1  0
  5  6  1  0
 24 27  1  0
M  END

><pIC50 value against TTDS00265>
9.07058107428571

><pIC50 value against TTDC00132>
8.24412514432751

$$$$

  SciTegic08041117222D

 34 37  0  0  0  0            999 V2000
    4.0030   -5.7781    0.0000 C   0  0
    4.8288   -5.7781    0.0000 C   0  0
    3.5922   -6.4910    0.0000 O   0  0
    3.5922   -5.0652    0.0000 N   0  0
    2.2755   -4.3983    0.0000 S   0  0
    2.7665   -5.0652    0.0000 C   0  0
    2.2755   -5.7279    0.0000 N   0  0
    1.4899   -5.4760    0.0000 C   0  0
    1.4899   -4.6503    0.0000 C   0  0
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   -1.3245   -2.9661    0.0000 C   0  0
   -2.0504   -3.3654    0.0000 C   0  0
   -2.0682   -4.1886    0.0000 N   0  0
   -1.3623   -4.6159    0.0000 C   0  0
   -0.6386   -4.2243    0.0000 C   0  0
   -0.6187   -3.3976    0.0000 C   0  0
   -1.3056   -2.1405    0.0000 N   0  0
   -0.5799   -1.7421    0.0000 S   0  0
   -0.5618   -0.9207    0.0000 C   0  0
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   -1.2670   -0.4976    0.0000 C   0  0
    0.2116   -1.5229    0.0000 O   0  0
    0.0000   -2.3196    0.0000 O   0  0
   -2.7531   -2.9397    0.0000 Cl  0  0
   -0.5062    1.5459    0.0000 C   0  0
    0.2140    1.9412    0.0000 F   0  0
   -1.2087    1.9719    0.0000 F   0  0
   -0.5104    2.3694    0.0000 F   0  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
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 14 20  1  0
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 20 21  1  0
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 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
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 25 26  1  0
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 26 27  2  0
 27 22  1  0
 22 21  1  0
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 21 28  2  0
 21 29  2  0
  1  2  1  0
 15 30  1  0
  1  3  2  0
 25 31  1  0
  1  4  1  0
 31 32  1  0
  5  6  1  0
 31 33  1  0
  6  7  2  0
 31 34  1  0
M  END

><pIC50 value against TTDS00265>
8.79588001734407

><pIC50 value against TTDC00132>
7.72124639904717

$$$$

  SciTegic01181116592D

 28 31  0  0  0  0            999 V2000
   -3.1469   -9.3570    0.0000 N   0  0
   -3.1480  -10.1843    0.0000 C   0  0
   -2.4333  -10.5971    0.0000 N   0  0
   -2.4351   -8.9443    0.0000 C   0  0
   -1.7198   -9.3534    0.0000 C   0  0
   -1.7191  -10.1801    0.0000 C   0  0
   -1.0039  -10.5911    0.0000 N   0  0
   -0.2889  -10.1763    0.0000 C   0  0
   -0.2937   -9.3464    0.0000 C   0  0
   -1.0095   -8.9393    0.0000 N   0  0
   -3.8627  -10.5962    0.0000 N   0  0
   -1.0021  -11.4160    0.0000 C   0  0  2  0  0  0
    0.4270  -10.5860    0.0000 O   0  0
   -2.4376   -8.1194    0.0000 C   0  0
   -1.7155  -11.8303    0.0000 C   0  0
   -1.7158  -12.6516    0.0000 C   0  0
   -1.0024  -13.0664    0.0000 C   0  0  2  0  0  0
   -0.2870  -12.6537    0.0000 C   0  0
   -0.2851  -11.8262    0.0000 C   0  0
   -1.0038  -13.8913    0.0000 O   0  0
    0.4151   -8.9314    0.0000 C   0  0
    1.1323   -9.3412    0.0000 C   0  0
    1.8437   -8.9251    0.0000 C   0  0
    1.8392   -8.0994    0.0000 C   0  0
    1.1172   -7.6915    0.0000 N   0  0
    0.4088   -8.1099    0.0000 C   0  0
    2.5505   -7.6817    0.0000 O   0  0
    3.2679   -8.0888    0.0000 C   0  0
  3  6  2  0
  4 14  1  0
 12 15  1  0
  6  7  1  0
  1  2  2  0
  7  8  1  0
  5  4  2  0
  8  9  1  0
 12 19  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
  4  1  1  0
 17 20  1  6
  9 10  2  0
 10  5  1  0
 21 22  2  0
 22 23  1  0
  2 11  1  0
 23 24  2  0
  2  3  1  0
 24 25  1  0
 12  7  1  1
 25 26  2  0
 26 21  1  0
  9 21  1  0
  5  6  1  0
 24 27  1  0
  8 13  2  0
 27 28  1  0
M  END

><pIC50 value against TTDS00265>
8.16749108729376

><pIC50 value against TTDC00132>
7.84466396253494

$$$$

  SciTegic08041117222D

 32 35  0  0  0  0            999 V2000
   13.9610  -17.8446    0.0000 C   0  0
   14.7860  -17.8446    0.0000 C   0  0
   13.5506  -18.5568    0.0000 O   0  0
   13.5506  -17.1282    0.0000 N   0  0
   12.2351  -16.4620    0.0000 S   0  0
   12.7257  -17.1282    0.0000 C   0  0
   12.2351  -17.7944    0.0000 N   0  0
   11.4503  -17.5428    0.0000 C   0  0
   11.4503  -16.7178    0.0000 C   0  0
   10.7380  -16.3032    0.0000 C   0  0
   10.0217  -16.7178    0.0000 C   0  0
   10.0217  -17.5428    0.0000 C   0  0
   10.7380  -17.9532    0.0000 C   0  0
    8.6385  -15.0352    0.0000 C   0  0
    7.9133  -15.4299    0.0000 N   0  0
    7.8955  -16.2524    0.0000 C   0  0
    8.6007  -16.6835    0.0000 C   0  0
    9.3237  -16.2881    0.0000 C   0  0
    9.3436  -15.4621    0.0000 N   0  0
    8.6574  -14.2105    0.0000 N   0  0
    9.3816  -13.8124    0.0000 S   0  0
    9.4005  -12.9876    0.0000 C   0  0
   10.1774  -13.5933    0.0000 O   0  0
    9.9618  -14.3934    0.0000 O   0  0
   10.1251  -12.5996    0.0000 C   0  0
   10.1443  -11.7756    0.0000 C   0  0
    9.4384  -11.3439    0.0000 C   0  0
    8.7116  -11.7464    0.0000 C   0  0
    8.6959  -12.5691    0.0000 C   0  0
    9.4562  -10.5191    0.0000 O   0  0
   10.1799  -10.1243    0.0000 C   0  0
    7.9520  -13.7796    0.0000 C   0  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 11 12  2  0
 21 24  2  0
 12 13  1  0
 22 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
  4  6  1  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
  1  2  1  0
 27 30  1  0
  1  3  2  0
 30 31  1  0
  1  4  1  0
 20 32  1  0
M  END

><pIC50 value against TTDS00265>
6.54515513999149

><pIC50 value against TTDC00132>
6.47366072261016

$$$$

  SciTegic08041117222D

 30 33  0  0  0  0            999 V2000
    3.9997   -5.7734    0.0000 C   0  0
    4.8248   -5.7734    0.0000 C   0  0
    3.5893   -6.4857    0.0000 O   0  0
    3.5893   -5.0610    0.0000 N   0  0
    2.2736   -4.3948    0.0000 S   0  0
    2.7643   -5.0610    0.0000 C   0  0
    2.2736   -5.7233    0.0000 N   0  0
    1.4887   -5.4715    0.0000 C   0  0
    1.4887   -4.6465    0.0000 C   0  0
    0.7763   -4.2360    0.0000 C   0  0
    0.0599   -4.6465    0.0000 C   0  0
    0.0599   -5.4715    0.0000 C   0  0
    0.7763   -5.8861    0.0000 C   0  0
   -1.3234   -2.9637    0.0000 C   0  0
   -2.0487   -3.3627    0.0000 C   0  0
   -2.0665   -4.1852    0.0000 N   0  0
   -1.3612   -4.6122    0.0000 C   0  0
   -0.6381   -4.2208    0.0000 C   0  0
   -0.6182   -3.3948    0.0000 C   0  0
   -1.3045   -2.1388    0.0000 N   0  0
   -0.5794   -1.7406    0.0000 S   0  0
   -0.5613   -0.9199    0.0000 C   0  0
    0.1633   -0.5278    0.0000 C   0  0
    0.1825    0.2963    0.0000 C   0  0
   -0.5235    0.7239    0.0000 C   0  0
   -1.2503    0.3256    0.0000 C   0  0
   -1.2660   -0.4972    0.0000 C   0  0
    0.2114   -1.5216    0.0000 O   0  0
    0.0000   -2.3177    0.0000 O   0  0
   -2.7508   -2.9373    0.0000 Cl  0  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 10 11  1  0
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 23 24  1  0
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 25 26  1  0
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 26 27  2  0
 27 22  1  0
 22 21  1  0
  4  6  1  0
 21 28  2  0
 21 29  2  0
  1  2  1  0
 15 30  1  0
M  END

><pIC50 value against TTDS00265>
9

><pIC50 value against TTDC00132>
8.30102999566398

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    4.2210   -5.6675    0.0000 C   0  0
    5.0463   -5.6675    0.0000 C   0  0
    3.8104   -6.3801    0.0000 O   0  0
    3.8104   -4.9550    0.0000 N   0  0
    2.4942   -4.2885    0.0000 S   0  0
    2.9850   -4.9550    0.0000 C   0  0
    2.4942   -5.6173    0.0000 N   0  0
    1.7090   -5.3656    0.0000 C   0  0
    1.7090   -4.5402    0.0000 C   0  0
    0.9964   -4.1296    0.0000 C   0  0
    0.2797   -4.5402    0.0000 C   0  0
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   -1.1041   -2.8569    0.0000 C   0  0
   -1.8295   -3.2559    0.0000 C   0  0
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   -0.3986   -3.2881    0.0000 C   0  0
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   -0.3598   -1.6334    0.0000 S   0  0
   -0.3417   -0.8124    0.0000 C   0  0
    0.3831   -0.4201    0.0000 C   0  0
    0.4023    0.4042    0.0000 C   0  0
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   -1.0309    0.4335    0.0000 C   0  0
   -1.0466   -0.3896    0.0000 C   0  0
    0.4313   -1.4143    0.0000 O   0  0
    0.2198   -2.2106    0.0000 O   0  0
   -2.5319   -2.8304    0.0000 Cl  0  0
   -1.7335    0.8587    0.0000 F   0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
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 18 11  1  0
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  8  9  1  0
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 22 23  2  0
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 27 22  1  0
 22 21  1  0
  4  6  1  0
 21 28  2  0
 21 29  2  0
  1  2  1  0
 15 30  1  0
  1  3  2  0
 26 31  1  0
M  END

><pIC50 value against TTDS00265>
8.63827216398241

><pIC50 value against TTDC00132>
7.88605664769316

$$$$

  SciTegic12011114592D

 27 30  0  0  0  0            999 V2000
   11.5869   -1.3386    0.0000 C   0  0
   11.5858   -2.1665    0.0000 N   0  0
   12.3011   -2.5797    0.0000 C   0  0
   13.0181   -2.1661    0.0000 C   0  0
   13.0153   -1.3349    0.0000 C   0  0
   12.2993   -0.9254    0.0000 C   0  0
   10.8718   -0.9258    0.0000 Cl  0  0
   12.2968   -0.0998    0.0000 N   0  0
   13.0107    0.3151    0.0000 S   0  0
   13.0082    1.1408    0.0000 C   0  0
   13.8359    0.3170    0.0000 O   0  0
   13.4189   -0.3961    0.0000 O   0  0
   13.7238    1.5512    0.0000 C   0  0
   13.7217    2.3762    0.0000 C   0  0
   13.0049    2.7877    0.0000 C   0  0
   12.2888    2.3683    0.0000 C   0  0
   12.2944    1.5447    0.0000 C   0  0
   13.0014    3.6134    0.0000 F   0  0
   13.7302   -2.5770    0.0000 C   0  0
   13.7302   -3.4038    0.0000 C   0  0
   14.4450   -3.8154    0.0000 C   0  0
   14.4410   -2.1636    0.0000 C   0  0
   15.1565   -2.5714    0.0000 C   0  0
   15.1636   -3.4031    0.0000 C   0  0
   15.9567   -3.6533    0.0000 N   0  0
   16.4398   -2.9764    0.0000 C   0  0
   15.9452   -2.3078    0.0000 S   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 10  1  0
 15 18  1  0
  8  9  1  0
  4  5  1  0
 19 20  2  0
  9 10  1  0
 20 21  1  0
 21 24  2  0
  2  3  1  0
 23 22  2  0
 22 19  1  0
  4 19  1  0
 23 24  1  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 23  1  0
M  END

><pIC50 value against TTDS00265>
7.48148606012211

><pIC50 value against TTDC00132>
6.11407366019857

$$$$

  SciTegic04021211102D

 37 41  0  0  0  0            999 V2000
   -0.9556  -13.8958    0.0000 N   0  0
   -0.9568  -14.7232    0.0000 C   0  0
   -0.2419  -15.1360    0.0000 N   0  0
   -0.2437  -13.4830    0.0000 C   0  0
   -0.2462  -12.6580    0.0000 N   0  0
    0.4716  -13.8922    0.0000 C   0  0
    0.4765  -14.7232    0.0000 C   0  0
    1.2684  -14.9754    0.0000 N   0  0
    1.7530  -14.3002    0.0000 C   0  0
    1.2605  -13.6308    0.0000 C   0  0
    1.5279  -15.7585    0.0000 C   0  0
    0.9794  -16.3748    0.0000 C   0  0
    2.3359  -15.9253    0.0000 C   0  0
    1.5101  -12.8452    0.0000 C   0  0
    2.2966  -12.5922    0.0000 C   0  0
    0.9552  -12.2348    0.0000 O   0  0
    2.9053  -13.1481    0.0000 N   0  0
    3.6902  -12.8964    0.0000 C   0  0
    3.8652  -12.0893    0.0000 C   0  0
    3.2491  -11.5342    0.0000 N   0  0
    2.4666  -11.7888    0.0000 C   0  0
    4.3011  -13.4509    0.0000 N   0  0
    5.0867  -13.1991    0.0000 C   0  0  1  0  0  0
    5.7516  -13.6825    0.0000 C   0  0  2  0  0  0
    6.4209  -13.2002    0.0000 N   0  0
    6.1691  -12.4145    0.0000 C   0  0
    5.3441  -12.4114    0.0000 C   0  0
    5.7498  -14.5075    0.0000 C   0  0
    5.0340  -14.9138    0.0000 C   0  0
    5.0319  -15.7381    0.0000 C   0  0
    5.7460  -16.1529    0.0000 C   0  0
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    6.4623  -14.9147    0.0000 C   0  0
    5.7453  -16.9779    0.0000 F   0  0
    7.2045  -13.4582    0.0000 C   0  0
    7.8198  -12.9086    0.0000 O   0  0
    7.3729  -14.2659    0.0000 C   0  0
 17 18  1  0
  7  8  1  0
 18 19  2  0
  8  9  1  0
 19 20  1  0
  9 10  2  0
 20 21  2  0
 21 15  1  0
 10  6  1  0
 18 22  1  0
 23 22  1  6
 23 24  1  0
  8 11  1  0
  4  5  1  0
 11 12  1  0
  6  7  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 11 13  1  0
 24 28  1  6
  2  3  1  0
 28 29  2  0
 10 14  1  0
 29 30  1  0
  3  7  2  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
  1  2  2  0
 32 33  2  0
 33 28  1  0
 14 16  2  0
 31 34  1  0
  6  4  2  0
 25 35  1  0
 15 17  2  0
 35 36  2  0
  4  1  1  0
 35 37  1  0
M  END

><pIC50 value against TTDS00265>
5.58502665202918

><pIC50 value against TTDC00132>
6.44369749923271

$$$$

  SciTegic08041117222D

 30 33  0  0  0  0            999 V2000
   10.9561  -25.8206    0.0000 C   0  0
   11.7816  -25.8206    0.0000 C   0  0
   10.5453  -26.5334    0.0000 O   0  0
   10.5453  -25.1079    0.0000 N   0  0
    9.2287  -24.4411    0.0000 S   0  0
    9.7197  -25.1079    0.0000 C   0  0
    9.2287  -25.7704    0.0000 N   0  0
    8.4432  -25.5186    0.0000 C   0  0
    8.4432  -24.6929    0.0000 C   0  0
    7.7304  -24.2822    0.0000 C   0  0
    7.0135  -24.6929    0.0000 C   0  0
    7.0135  -25.5186    0.0000 C   0  0
    7.7304  -25.9335    0.0000 C   0  0
    5.6292  -23.0090    0.0000 C   0  0
    4.9035  -23.4082    0.0000 N   0  0
    4.8857  -24.2313    0.0000 C   0  0
    5.5913  -24.6587    0.0000 C   0  0
    6.3150  -24.2671    0.0000 C   0  0
    6.3350  -23.4404    0.0000 N   0  0
    5.6481  -22.1836    0.0000 N   0  0
    6.3729  -21.7894    0.0000 S   0  0
    6.3918  -20.9639    0.0000 C   0  0
    7.1693  -21.5659    0.0000 O   0  0
    6.9535  -22.3667    0.0000 O   0  0
    7.1169  -20.5714    0.0000 C   0  0
    7.1361  -19.7468    0.0000 C   0  0
    6.4298  -19.3189    0.0000 C   0  0
    5.7024  -19.7175    0.0000 C   0  0
    5.6867  -20.5409    0.0000 C   0  0
    4.9642  -20.9394    0.0000 F   0  0
  1  3  2  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 11 12  2  0
 21 24  2  0
 12 13  1  0
 22 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
  4  6  1  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
  1  2  1  0
 29 30  1  0
M  END

><pIC50 value against TTDS00265>
7.34678748622466

><pIC50 value against TTDC00132>
5.39685562737982

$$$$

  SciTegic08041117222D

 33 36  0  0  0  0            999 V2000
    2.8637  -26.9840    0.0000 C   0  0
    3.6887  -26.9840    0.0000 C   0  0
    2.4533  -27.6964    0.0000 O   0  0
    2.4533  -26.2676    0.0000 N   0  0
    1.1375  -25.6013    0.0000 S   0  0
    1.6282  -26.2676    0.0000 C   0  0
    1.1375  -26.9339    0.0000 N   0  0
    0.3526  -26.6822    0.0000 C   0  0
    0.3526  -25.8571    0.0000 C   0  0
   -0.3597  -25.4426    0.0000 C   0  0
   -1.0761  -25.8571    0.0000 C   0  0
   -1.0761  -26.6822    0.0000 C   0  0
   -0.3597  -27.0927    0.0000 C   0  0
   -2.4594  -24.1744    0.0000 C   0  0
   -3.1846  -24.5693    0.0000 N   0  0
   -3.2024  -25.3918    0.0000 C   0  0
   -2.4972  -25.8229    0.0000 C   0  0
   -1.7741  -25.4274    0.0000 C   0  0
   -1.7541  -24.6014    0.0000 N   0  0
   -2.4405  -23.3496    0.0000 N   0  0
   -1.7162  -22.9514    0.0000 S   0  0
   -1.6973  -22.1266    0.0000 C   0  0
   -0.9204  -22.7323    0.0000 O   0  0
   -1.1360  -23.5325    0.0000 O   0  0
   -0.9727  -21.7385    0.0000 C   0  0
   -0.9535  -20.9145    0.0000 C   0  0
   -1.6594  -20.4828    0.0000 C   0  0
   -2.3863  -20.8853    0.0000 C   0  0
   -2.4019  -21.7081    0.0000 C   0  0
   -1.6416  -19.6579    0.0000 O   0  0
   -0.9178  -19.2630    0.0000 C   0  0
   -3.1460  -22.9187    0.0000 C   0  0
   -3.1271  -22.0939    0.0000 C   0  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 21 22  1  0
 10 11  1  0
 21 23  2  0
 11 12  2  0
 21 24  2  0
 12 13  1  0
 22 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
  4  6  1  0
 27 28  1  0
 28 29  2  0
 29 22  1  0
  1  2  1  0
 27 30  1  0
  1  3  2  0
 30 31  1  0
  1  4  1  0
 20 32  1  0
  5  6  1  0
 32 33  1  0
M  END

><pIC50 value against TTDS00265>
6.58169870868026

><pIC50 value against TTDC00132>
6.51570016065321

$$$$

  SciTegic12011114592D

 27 30  0  0  0  0            999 V2000
   10.7736   -9.1500    0.0000 C   0  0
   10.7724   -9.9773    0.0000 N   0  0
   11.4872  -10.3902    0.0000 C   0  0
   12.2037   -9.9769    0.0000 C   0  0
   12.2008   -9.1463    0.0000 C   0  0
   11.4854   -8.7372    0.0000 C   0  0
   10.0590   -8.7376    0.0000 Cl  0  0
   11.4830   -7.9122    0.0000 N   0  0
   12.1962   -7.4976    0.0000 S   0  0
   12.1937   -6.6726    0.0000 C   0  0
   13.0208   -7.4958    0.0000 O   0  0
   12.6042   -8.2083    0.0000 O   0  0
   12.9088   -6.2625    0.0000 C   0  0
   12.9067   -5.4382    0.0000 C   0  0
   12.1905   -5.0270    0.0000 C   0  0
   11.4749   -5.4461    0.0000 C   0  0
   11.4805   -6.2690    0.0000 C   0  0
   12.1869   -4.2020    0.0000 F   0  0
   12.9152  -10.3875    0.0000 C   0  0
   12.9152  -11.2136    0.0000 C   0  0
   13.6295  -11.6249    0.0000 C   0  0
   13.6255   -9.9744    0.0000 N   0  0
   14.3403  -10.3819    0.0000 N   0  0
   14.3474  -11.2129    0.0000 C   0  0
   15.1399  -11.4629    0.0000 N   0  0
   15.6226  -10.7865    0.0000 C   0  0
   15.1284  -10.1185    0.0000 C   0  0
  1  2  2  0
 13 14  1  0
  1  7  1  0
 14 15  2  0
  3  4  2  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
 17 10  1  0
 15 18  1  0
  8  9  1  0
  4  5  1  0
 19 20  1  0
  9 10  1  0
 20 21  2  0
 21 24  1  0
  2  3  1  0
 23 22  1  0
 22 19  2  0
  4 19  1  0
 23 24  1  0
  9 11  2  0
  5  6  2  0
  9 12  2  0
  6  1  1  0
 10 13  2  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 23  1  0
M  END

><pIC50 value against TTDS00265>
7.30980391997149

><pIC50 value against TTDC00132>
7.30102999566398

$$$$

  SciTegic08041117222D

 31 34  0  0  0  0            999 V2000
    3.8431   -5.8908    0.0000 C   0  0
    4.6684   -5.8908    0.0000 C   0  0
    3.4325   -6.6033    0.0000 O   0  0
    3.4325   -5.1784    0.0000 N   0  0
    2.1166   -4.5119    0.0000 S   0  0
    2.6072   -5.1784    0.0000 C   0  0
    2.1166   -5.8406    0.0000 N   0  0
    1.3314   -5.5889    0.0000 C   0  0
    1.3314   -4.7636    0.0000 C   0  0
    0.6190   -4.3531    0.0000 C   0  0
   -0.0977   -4.7636    0.0000 C   0  0
   -0.0977   -5.5889    0.0000 C   0  0
    0.6190   -6.0036    0.0000 C   0  0
   -1.4814   -3.0805    0.0000 C   0  0
   -2.2067   -3.4795    0.0000 C   0  0
   -2.2246   -4.3022    0.0000 N   0  0
   -1.5191   -4.7294    0.0000 C   0  0
   -0.7959   -4.3379    0.0000 C   0  0
   -0.7759   -3.5117    0.0000 C   0  0
   -1.4625   -2.2554    0.0000 N   0  0
   -0.7372   -1.8572    0.0000 S   0  0
   -0.7190   -1.0363    0.0000 C   0  0
    0.0057   -0.6439    0.0000 C   0  0
    0.0250    0.1802    0.0000 C   0  0
   -0.6812    0.6079    0.0000 C   0  0
   -1.4081    0.2095    0.0000 C   0  0
   -1.4239   -0.6135    0.0000 C   0  0
   -0.6635    1.4288    0.0000 O   0  0
    0.0539   -1.6380    0.0000 O   0  0
   -0.1576   -2.4343    0.0000 O   0  0
    0.0563    1.8240    0.0000 C   0  0
  1  4  1  0
  5  6  1  0
  6  7  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 14 19  2  0
 18 11  1  0
  7  8  1  0
 14 20  1  0
  8  9  1  0
 20 21  1  0
  5  9  1  0
 10 11  1  0
 22 23  2  0
 11 12  2  0
 23 24  1  0
 12 13  1  0
 24 25  2  0
  8 13  2  0
 25 26  1  0
  9 10  2  0
 26 27  2  0
 27 22  1  0
  4  6  1  0
 25 28  1  0
 22 21  1  0
 21 29  2  0
  1  2  1  0
 21 30  2  0
  1  3  2  0
 28 31  1  0
M  END

><pIC50 value against TTDS00265>
7.95860731484177

><pIC50 value against TTDC00132>
6.98716277529483

$$$$

  SciTegic08041117222D

 34 37  0  0  0  0            999 V2000
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   -0.6187   -3.3976    0.0000 C   0  0
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M  END

><pIC50 value against TTDS00265>
9

><pIC50 value against TTDC00132>
7.92081875395237

$$$$

  SciTegic05231210502D

 35 40  0  0  0  0            999 V2000
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   -2.3318   -1.1306    0.0000 C   0  0
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M  END

><pIC50 value against TTDS00265>
6.50863830616573

><pIC50 value against TTDC00132>
7.55284196865778

$$$$

  SciTegic04021211102D

 36 40  0  0  0  0            999 V2000
   -0.6556   -7.3333    0.0000 N   0  0
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    8.1200   -6.3290    0.0000 O   0  0
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  4  1  1  0
 17 18  1  0
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 18 19  2  0
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 34 35  2  0
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M  END

><pIC50 value against TTDS00265>
5.4089353929735

><pIC50 value against TTDC00132>
5.95860731484178

$$$$

  SciTegic04021211102D

 36 40  0  0  0  0            999 V2000
    1.1194  -17.4583    0.0000 N   0  0
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  4  1  1  0
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 25 35  1  0
 15 17  2  0
 35 36  2  0
M  END

><pIC50 value against TTDS00265>
5.55284196865778

><pIC50 value against TTDC00132>
6.76955107862173

$$$$
