
  SciTegic01161211252D

 43 49  0  0  0  0            999 V2000
    4.2869   -3.2720    0.0000 C   0  0
    4.2608   -4.0996    0.0000 C   0  0
    4.9634   -4.5342    0.0000 C   0  0
    5.6926   -4.1422    0.0000 C   0  0
    5.7147   -3.3113    0.0000 C   0  0
    5.0114   -2.8805    0.0000 C   0  0
    6.3961   -4.5728    0.0000 C   0  0
    6.4148   -5.3988    0.0000 C   0  0
    7.1750   -4.2997    0.0000 N   0  0
    7.6758   -4.9561    0.0000 C   0  0
    7.2085   -5.6345    0.0000 N   0  0
    7.7093   -6.2888    0.0000 C   0  0
    8.4862   -6.0146    0.0000 C   0  0
    8.4655   -5.1910    0.0000 S   0  0
    5.7088   -5.8242    0.0000 C   0  0
    4.9863   -5.4223    0.0000 C   0  0
    4.2791   -5.8470    0.0000 C   0  0
    5.7246   -6.6462    0.0000 N   0  0
    5.0205   -7.0732    0.0000 C   0  0
    4.2894   -6.6742    0.0000 N   0  0
    5.0395   -7.8984    0.0000 N   0  0
    4.3320   -8.3241    0.0000 C   0  0
    3.6144   -7.9216    0.0000 C   0  0
    2.9074   -8.3464    0.0000 C   0  0
    4.3531   -9.1453    0.0000 C   0  0
    3.6490   -9.5725    0.0000 C   0  0
    2.9261   -9.1718    0.0000 C   0  0
    3.6652  -10.3980    0.0000 N   0  0
    2.9564  -10.8185    0.0000 C   0  0
    2.9706  -11.6404    0.0000 C   0  0
    3.6919  -12.0430    0.0000 O   0  0
    4.4005  -11.6174    0.0000 C   0  0
    4.3879  -10.7893    0.0000 C   0  0
    5.0327   -2.0933    0.0000 N   0  0
    4.3374   -1.6480    0.0000 C   0  0
    3.6041   -2.0275    0.0000 O   0  0
    4.3754   -0.8233    0.0000 C   0  0
    5.1086   -0.4437    0.0000 C   0  0
    5.8025   -0.8899    0.0000 C   0  0
    6.5352   -0.5110    0.0000 C   0  0
    6.5737    0.3146    0.0000 C   0  0
    5.8733    0.7599    0.0000 C   0  0
    5.1434    0.3785    0.0000 C   0  0
 22 23  2  0
  7  8  2  0
 23 24  1  0
 24 27  2  0
 11 12  1  0
 26 25  2  0
 25 22  1  0
 26 27  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  1  2  2  0
  3  4  2  0
 15 16  2  0
 16 17  1  0
 17 20  2  0
  8 11  1  0
 26 28  1  0
 28 29  1  0
 19 18  2  0
 18 15  1  0
  8 15  1  0
 19 20  1  0
 10  9  2  0
 28 33  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  6 34  1  0
  9  7  1  0
  4  7  1  0
 10 11  1  0
  4  5  1  0
  2  3  1  0
 19 21  1  0
  5  6  2  0
 21 22  1  0
  6  1  1  0
 34 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 38  1  0
M  END

><pIC50 value against TTDS00269>
6.85387196432176

><pIC50 value against TTDC00139>
6.18045606445813

$$$$

  CDK    9/16/09,9:20

 20 22  0  0  0  0  0  0  0  0999 V2000
   -3.4389    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4401   -0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7253   -0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7271    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0117    0.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999   -0.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -0.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306   -0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8451   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8428    0.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5600   -0.5688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1279    1.9044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2976    1.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    1.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535    1.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549   -0.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0 
  9 10  2  0  0  0  0 
  5  6  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  2  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
 14  9  1  0  0  0  0 
  1  2  2  0  0  0  0 
 12 15  1  0  0  0  0 
  5  8  1  0  0  0  0 
 14 16  1  0  0  0  0 
  6  7  1  0  0  0  0 
  8 17  2  0  0  0  0 
  7 10  1  0  0  0  0 
  4 18  1  0  0  0  0 
  9  8  1  0  0  0  0 
  1 19  1  0  0  0  0 
  5  4  2  0  0  0  0 
  2 20  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
5.06550154875643

><pIC50 value against TTDC00139>
6.30102999566398

$$$$

  CDK    9/16/09,10:5

 35 39  0  0  0  0  0  0  0  0999 V2000
   11.6029   -1.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6016   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3141   -2.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3121   -0.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0297   -1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0302   -2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8206   -2.4936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3086   -1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8197   -1.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3082   -0.1737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0201    0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7345   -0.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4460    0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4425    1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218    1.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0133    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2959    1.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2889    2.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5856    1.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8872   -2.6485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1739   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1804   -1.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680   -0.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7540   -2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670   -2.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0358   -0.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0378   -0.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3282    0.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6118   -0.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3240   -1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3313    1.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0437    1.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0469    2.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0 
 16 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
 17 18  1  0  0  0  0 
  8  9  2  0  0  0  0 
 17 19  2  0  0  0  0 
  9  5  1  0  0  0  0 
  2 20  1  0  0  0  0 
  4  1  1  0  0  0  0 
 20 21  1  0  0  0  0 
  4 10  1  0  0  0  0 
 21 22  2  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  2  0  0  0  0 
 24 25  1  0  0  0  0 
 11 12  2  0  0  0  0 
 25 26  2  0  0  0  0 
 26 21  1  0  0  0  0 
 27 28  1  0  0  0  0 
  2  3  1  0  0  0  0 
 12 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  2  0  0  0  0 
  1  2  2  0  0  0  0 
 14 15  1  0  0  0  0 
 27 32  2  0  0  0  0 
 28 29  1  0  0  0  0 
 29 30  1  0  0  0  0 
 30 31  1  0  0  0  0 
 31 32  1  0  0  0  0 
 24 27  1  0  0  0  0 
  5  4  2  0  0  0  0 
 29 33  1  0  0  0  0 
 15 16  2  0  0  0  0 
 33 34  1  0  0  0  0 
 16 11  1  0  0  0  0 
 34 35  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.79588001734407

><pIC50 value against TTDC00139>
8.30102999566398

$$$$

  CDK    9/16/09,10:0

 57 64  0  0  0  0  0  0  0  0999 V2000
   -5.6852  -14.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6864  -15.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9709  -15.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2540  -15.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569  -14.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727  -13.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711  -16.2742    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433  -13.7882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383  -15.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239  -15.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081  -15.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1115  -16.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966  -16.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813  -16.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853  -15.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4006  -15.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 54 57  2  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.30102999566398

><pIC50 value against TTDC00139>
6.69897000433602

$$$$

  SciTegic01161211233D

 28 32  0  0  0  0            999 V2000
   23.3325   -5.5401    0.0000 C   0  0
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M  END

><pIC50 value against TTDS00269>
5.95860731484178

><pIC50 value against TTDC00139>
6.29242982390206

$$$$

  SciTegic01161211252D

 32 36  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDS00269>
6.80134291304558

><pIC50 value against TTDC00139>
8.7

$$$$

  CDK    9/16/09,10:0

 59 66  0  0  0  0  0  0  0  0999 V2000
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M  END

><pIC50 value against TTDS00269>
8.15490195998574

><pIC50 value against TTDC00139>
5.88605664769316

$$$$

  CDK    9/16/09,10:0

 61 68  0  0  0  0  0  0  0  0999 V2000
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   12.6023   -4.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8150   -4.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9216   -1.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078   -0.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0 
 29 30  1  0  0  0  0 
 14 15  1  0  0  0  0 
 30 31  2  0  0  0  0 
 31 26  1  0  0  0  0 
 18 26  1  0  0  0  0 
  3  4  2  0  0  0  0 
 30 32  1  0  0  0  0 
 15 16  2  0  0  0  0 
 10 33  2  0  0  0  0 
 16 11  1  0  0  0  0 
 32 34  1  0  0  0  0 
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 34 35  2  0  0  0  0 
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 17 18  2  0  0  0  0 
 36 37  2  0  0  0  0 
 37 38  1  0  0  0  0 
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 38 39  2  0  0  0  0 
 39 34  1  0  0  0  0 
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 40 45  1  0  0  0  0 
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 44 45  1  0  0  0  0 
 37 40  1  0  0  0  0 
  2  3  1  0  0  0  0 
 39 46  1  0  0  0  0 
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 43 48  1  0  0  0  0 
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 22 23  2  0  0  0  0 
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 48 53  1  0  0  0  0 
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 52 53  1  0  0  0  0 
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 51 54  1  0  0  0  0 
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 54 55  1  0  0  0  0 
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 58 59  1  0  0  0  0 
 13 14  2  0  0  0  0 
 12 60  1  0  0  0  0 
 28 29  2  0  0  0  0 
 60 61  1  0  0  0  0 
M  END

><pIC50 value against TTDS00269>
8.79588001734407

><pIC50 value against TTDC00139>
5.34678748622466

$$$$

  SciTegic01161211233D

 29 33  0  0  0  0            999 V2000
   -1.8436    1.5974    0.0000 C   0  0
   -1.8448    0.7694    0.0000 C   0  0
   -1.1288    0.3583    0.0000 N   0  0
   -0.4113    0.7698    0.0000 C   0  0
   -0.4141    1.6010    0.0000 N   0  0
   -1.1306    2.0126    0.0000 C   0  0
   -2.5607    0.3592    0.0000 N   0  0
   -3.2718    0.7705    0.0000 C   0  0
   -3.3541    1.5946    0.0000 C   0  0
   -4.1617    1.7661    0.0000 C   0  0
   -4.5772    1.0549    0.0000 N   0  0
   -4.0237    0.4399    0.0000 N   0  0
   -4.4993    2.5210    0.0000 C   0  0
    0.3050    0.3603    0.0000 N   0  0
    1.0200    0.7721    0.0000 C   0  0
    1.7329    0.3621    0.0000 C   0  0
    2.4473    0.7732    0.0000 C   0  0
    2.4465    1.5998    0.0000 C   0  0
    1.7252    2.0134    0.0000 C   0  0
    1.0137    1.5957    0.0000 C   0  0
    3.1592    0.3633    0.0000 C   0  0
    3.2474   -0.4561    0.0000 N   0  0
    3.9107    0.6998    0.0000 S   0  0
    4.4654    0.0859    0.0000 C   0  0
    4.0559   -0.6249    0.0000 C   0  0
    4.4666   -1.3368    0.0000 C   0  0
    5.2908   -1.3351    0.0000 C   0  0
    5.7024   -0.6156    0.0000 C   0  0
    5.2853    0.0893    0.0000 C   0  0
  4 14  1  0
  2  7  1  0
 14 15  1  0
  3  4  2  0
 15 16  2  0
  7  8  1  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
 18 19  1  0
  4  5  1  0
 19 20  2  0
 20 15  1  0
  2  3  1  0
 17 21  1  0
 21 22  2  0
  5  6  2  0
  9 10  2  0
 22 25  1  0
 24 23  1  0
 23 21  1  0
 10 11  1  0
 11 12  1  0
 24 25  2  0
 12  8  2  0
 25 26  1  0
  6  1  1  0
 26 27  2  0
 10 13  1  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 29 24  1  0
M  END

><pIC50 value against TTDS00269>
7

><pIC50 value against TTDC00139>
5.69897000433602

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  0  0  0  0
 13  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
  9 18  1  0  0  0  0
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 13 12  1  0  0  0  0
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 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END

><pIC50 value against TTDS00269>
6.60205999132796

><pIC50 value against TTDC00139>
5.60205999132796

$$$$

  SciTegic05311213042D

 36 40  0  0  0  0            999 V2000
    0.3511   -8.0024    0.0000 N   0  0
    0.3498   -8.8296    0.0000 C   0  0
    1.0624   -9.2423    0.0000 N   0  0
    1.0605   -7.5899    0.0000 C   0  0
    1.7782   -7.9985    0.0000 C   0  0
    1.7788   -8.8296    0.0000 C   0  0
    2.5693   -9.0860    0.0000 N   0  0
    3.0575   -8.4132    0.0000 C   0  0
    2.5685   -7.7412    0.0000 C   0  0
    1.0566   -6.7654    0.0000 N   0  0
    1.7687   -6.3497    0.0000 C   0  0
    2.4833   -6.7617    0.0000 C   0  0
    3.1949   -6.3468    0.0000 C   0  0
    3.1915   -5.5214    0.0000 C   0  0
    2.4705   -5.1126    0.0000 C   0  0
    1.7619   -5.5299    0.0000 C   0  0
    1.0443   -5.1237    0.0000 C   0  0
    1.0373   -4.2992    0.0000 N   0  0
    0.3338   -5.5420    0.0000 O   0  0
   -0.3648   -9.2409    0.0000 N   0  0
   -1.0783   -8.8275    0.0000 C   0  0
   -1.0718   -8.0024    0.0000 C   0  0
   -1.7844   -7.5892    0.0000 C   0  0
   -2.5000   -8.0004    0.0000 C   0  0
   -2.4985   -8.8293    0.0000 C   0  0
   -1.7854   -9.2388    0.0000 C   0  0
   -3.2170   -7.5860    0.0000 C   0  0
   -3.2149   -6.7605    0.0000 C   0  0
   -3.9248   -6.3483    0.0000 N   0  0
   -4.6413   -6.7569    0.0000 C   0  0
   -4.6434   -7.5825    0.0000 C   0  0
   -3.9289   -7.9992    0.0000 C   0  0
   -1.7831  -10.0633    0.0000 F   0  0
   -3.9216   -5.5273    0.0000 C   0  0
   -3.2091   -5.1197    0.0000 C   0  0
   -3.2059   -4.2988    0.0000 C   0  0
 16 17  1  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 17 19  2  0
  9  5  1  0
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 20 21  1  0
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 21 22  2  0
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 13 14  2  0
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 31 32  1  0
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 26 33  1  0
 15 16  2  0
 29 34  1  0
 16 11  1  0
 34 35  1  0
  6  7  1  0
 35 36  1  0
M  END

><pIC50 value against TTDS00269>
8.79588001734407

><pIC50 value against TTDC00139>
5.79588001734407

$$$$

  SciTegic01161211233D

 27 31  0  0  0  0            999 V2000
   -1.7827   -5.7609    0.0000 C   0  0
   -1.7839   -6.5893    0.0000 C   0  0
   -1.0682   -7.0027    0.0000 C   0  0
   -0.3509   -6.5888    0.0000 C   0  0
   -0.3538   -5.7573    0.0000 C   0  0
   -1.0700   -5.3477    0.0000 C   0  0
    0.3600   -5.3416    0.0000 C   0  0
    1.1196   -5.6740    0.0000 N   0  0
    0.4470   -4.5192    0.0000 S   0  0
    1.2543   -4.3443    0.0000 C   0  0
    1.6676   -5.0569    0.0000 C   0  0
    2.4866   -5.0552    0.0000 C   0  0
    2.8987   -4.3427    0.0000 C   0  0
    2.4854   -3.6302    0.0000 C   0  0
    1.6602   -3.6302    0.0000 C   0  0
   -2.4995   -7.0017    0.0000 N   0  0
   -3.2145   -6.5882    0.0000 C   0  0
   -3.2134   -5.7623    0.0000 C   0  0
   -3.9275   -5.3488    0.0000 C   0  0
   -4.6442   -5.7613    0.0000 N   0  0
   -3.9265   -7.0025    0.0000 C   0  0
   -4.6416   -6.5924    0.0000 C   0  0
   -5.3522   -7.0065    0.0000 C   0  0
   -5.3489   -7.8307    0.0000 C   0  0
   -4.6291   -8.2387    0.0000 C   0  0
   -3.9214   -7.8222    0.0000 C   0  0
   -6.0618   -8.2477    0.0000 Cl  0  0
  5  7  1  0
 10 15  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7  8  2  0
  2 16  1  0
  3  4  2  0
 16 17  1  0
 17 18  2  0
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 18 19  1  0
 10  9  1  0
 19 20  2  0
 20 22  1  0
 21 17  1  0
  9  7  1  0
 10 11  2  0
 21 22  1  0
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 22 23  2  0
  2  3  1  0
 23 24  1  0
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 24 25  2  0
  6  1  1  0
 25 26  1  0
 26 21  2  0
  1  2  2  0
 24 27  1  0
M  END

><pIC50 value against TTDS00269>
6.06550154875643

><pIC50 value against TTDC00139>
6.1249387366083

$$$$

  SciTegic01161211233D

 30 34  0  0  0  0            999 V2000
   -0.4125  -18.9034    0.0000 N   0  0
    0.4125  -18.9034    0.0000 C   0  0
    0.8230  -19.6185    0.0000 N   0  0
    0.4125  -20.3335    0.0000 C   0  0
   -0.4125  -20.3335    0.0000 C   0  0
   -0.8271  -21.0486    0.0000 C   0  0
   -1.6521  -21.0486    0.0000 C   0  0
   -2.0625  -20.3335    0.0000 C   0  0
   -1.6521  -19.6185    0.0000 C   0  0
   -0.8271  -19.6185    0.0000 C   0  0
    0.8230  -21.0486    0.0000 N   0  0
   -2.8875  -20.3335    0.0000 O   0  0
   -3.3022  -19.6185    0.0000 C   0  0
   -2.0625  -21.7637    0.0000 O   0  0
   -2.8875  -21.7637    0.0000 C   0  0
    1.6481  -21.0486    0.0000 C   0  0
    2.0626  -20.3335    0.0000 C   0  0
    2.8877  -20.3335    0.0000 C   0  0
    3.2982  -21.0486    0.0000 C   0  0
    2.8877  -21.7637    0.0000 C   0  0
    2.0626  -21.7637    0.0000 C   0  0
    4.6098  -21.7169    0.0000 C   0  0
    4.1232  -21.0486    0.0000 N   0  0
    4.6098  -20.3803    0.0000 C   0  0
    5.3947  -20.6340    0.0000 C   0  0
    6.1098  -20.2235    0.0000 C   0  0
    6.8208  -20.6340    0.0000 C   0  0
    6.8208  -21.4591    0.0000 C   0  0
    6.1098  -21.8736    0.0000 C   0  0
    5.3947  -21.4591    0.0000 C   0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  1 10  2  0
  5 10  1  0
  4 11  1  0
 12 13  1  0
  8 12  1  0
 14 15  1  0
  7 14  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
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 20 21  1  0
 16 21  2  0
 22 23  1  0
 23 24  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 22 30  1  0
 25 30  2  0
 19 23  1  0
 11 16  1  0
M  END

><pIC50 value against TTDS00269>
5.1249387366083

><pIC50 value against TTDC00139>
6.03621217265444

$$$$
