
  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
   -2.7973    0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3721    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    1.5762    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6609    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9781    2.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549    0.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    2.3253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4854    2.4705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7657    3.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    3.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    2.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    2.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    2.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2657    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611    1.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369    1.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6070    1.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9669    0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687    0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    0.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8642   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5839   -2.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1157   -2.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -0.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2437    1.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7756    2.0617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 32  1  1  0  0  0
 21  3  1  0  0  0  0
  4  5  1  0  0  0  0
  7  5  1  1  0  0  0
 21  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  6  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 33 32  1  0  0  0  0
M  END

><pIC50 value against TTDS00242>
5.72124639904717

><pIC50 value against TTDS00245>
9.69897000433602

$$$$

  SciTegic03291108512D

 22 24  0  0  1  0            999 V2000
    2.1643   -2.4982    0.0000 O   0  0
    0.0209   -1.2607    0.0000 N   0  0
    0.7354   -0.0232    0.0000 N   0  0
    1.4499   -3.7357    0.0000 N   0  0
   -0.6935    0.8018    0.0000 N   0  0
    0.7354   -2.4982    0.0000 C   0  0
    0.0209   -0.4357    0.0000 C   0  0
    0.7354   -1.6732    0.0000 C   0  0
    1.4499   -2.9107    0.0000 C   0  0
   -0.6935   -1.6732    0.0000 C   0  0
    0.0209   -2.9107    0.0000 C   0  0
   -0.6935   -2.4982    0.0000 C   0  0
   -0.6935   -0.0232    0.0000 C   0  0
    0.7354    0.8018    0.0000 C   0  0
    2.1643   -4.1482    0.0000 C   0  0
    2.1643   -4.9732    0.0000 C   0  0
    0.0209    1.2143    0.0000 C   0  0
    2.8788   -5.3857    0.0000 C   0  0
    1.4499   -5.3857    0.0000 C   0  0
    2.8788   -6.2107    0.0000 C   0  0
    1.4499   -6.2107    0.0000 C   0  0
    2.1643   -6.6232    0.0000 C   0  0
  1  9  2  0
  2  7  1  0
  2  8  1  0
  2 10  1  0
  3  7  1  0
  3 14  2  0
  4  9  1  0
  4 15  1  0
  5 13  1  0
  5 17  2  0
  6  8  1  0
  6  9  1  0
  6 11  1  0
  7 13  2  0
 10 12  1  0
 11 12  1  0
 14 17  1  0
 15 16  1  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END

><pIC50 value against TTDS00242>


><pIC50 value against TTDS00245>


$$$$

          11280716002D 1   1.00000     0.00000     0

 70 78  0     1  0            999 V2000
   -0.9458   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7625    3.2958    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3250   -2.4917    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5833   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3125   -3.6000    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4667    2.5583    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1708    2.1875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7500    2.5458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9458   -2.4917    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1042    2.1750    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3250   -3.2250    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.5875   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1167    3.6708    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1833    1.4458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3125   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -2.2542    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4750    3.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042    1.4458    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4667    3.5000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.2208   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4542    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.3125   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    2.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2208   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.3833   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8625   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
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   -3.4083   -1.3500    0.0000 N   0  0  1  0  0  0           0  0  0
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   -2.1833   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4792    4.2917    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.5083   -4.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167    4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8583   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1292    4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6292    0.9208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7542    4.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0167   -1.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7750    3.8708    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.0375    4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7458   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0958    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.7458   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.1458   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1000    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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  2 13  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 25  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14 34  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 22  1  0     0  0
 19  2  1  0     0  0
 20 12  2  0     0  0
 16 21  1  6     0  0
 22 14  1  0     0  0
 23  8  1  0     0  0
 24  5  1  0     0  0
 25 53  1  0     0  0
 26  4  1  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 21  3  0     0  0
  9 30  1  1     0  0
 31 24  1  0     0  0
 32 46  1  0     0  0
 33 49  1  0     0  0
 34 55  1  0     0  0
 35 41  1  0     0  0
 36 28  1  0     0  0
 37 35  1  0     0  0
 38 33  2  0     0  0
 39 30  2  0     0  0
 40 30  1  0     0  0
 41 40  2  0     0  0
 42 39  1  0     0  0
 43 19  1  0     0  0
 44 32  2  0     0  0
 45 43  1  0     0  0
 46 26  1  0     0  0
 13 47  1  6     0  0
 18 48  1  6     0  0
 49 45  1  0     0  0
 16 50  1  1     0  0
  2 51  1  1     0  0
  3 52  1  1     0  0
 53 55  1  0     0  0
  7 54  1  1     0  0
 55 58  1  0     0  0
 56 33  1  0     0  0
 57 59  1  0     0  0
 58 61  1  0     0  0
 37 59  1  6     0  0
 60 37  1  0     0  0
 61 57  1  0     0  0
 43 62  1  6     0  0
  5 63  1  1     0  0
 11 64  1  6     0  0
 14 65  1  1     0  0
  6 66  1  6     0  0
 10 67  1  1     0  0
  8 68  1  6     0  0
 19 69  1  6     0  0
 43 70  1  1     0  0
 11  3  1  0     0  0
 12 31  1  0     0  0
 42 35  2  0     0  0
 16 36  1  0     0  0
 20 32  1  0     0  0
 14  7  1  0     0  0
 18 10  1  0     0  0
  8  2  1  0     0  0
 19 27  1  1     0  0
M  END

><pIC50 value against TTDS00242>
8.05551732784983

><pIC50 value against TTDS00245>
8.95860731484177

$$$$

          11280716012D 1   1.00000     0.00000     0

 70 78  0     1  0            999 V2000
    0.1167   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    2.1083    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6542    3.2333    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4167   -2.4292    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5333   -3.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6708    2.4833    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7667   -3.5667    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6417    2.4750    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3333    1.3625    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1167   -2.4292    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0208    2.1000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4167   -3.1875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5458   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    3.6208    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7667   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208    1.3458    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1292   -2.2000    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6708    3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6833    0.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792    3.4583    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1875   -4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.6333    1.3458    0.0000 C   0  0  1  0  0  0           0  0  0
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   -2.6333    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.4458   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6333   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    4.2792    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.5083   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
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   -1.8458   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.5167    0.8083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000    4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.3917    0.0000 O   0  0  0  0  0  0           0  0  0
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 32 26  1  0     0  0
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 20 69  1  6     0  0
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 13 32  1  0     0  0
 44 35  1  0     0  0
 17 36  1  0     0  0
 21 33  1  0     0  0
  2 25  1  0     0  0
  6 11  1  0     0  0
 14  3  1  0     0  0
 20 28  1  1     0  0
M  END

><pIC50 value against TTDS00242>
7.33724216831843

><pIC50 value against TTDS00245>
8.67778070526608

$$$$

  CDK    9/16/09,9:47

 31 34  0  0  0  0  0  0  0  0999 V2000
   11.0642  -15.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642  -16.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7767  -16.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7767  -15.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4890  -15.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4855  -16.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1946  -16.9597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9118  -16.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016  -15.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9115  -15.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9284  -14.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2070  -14.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6292  -15.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6328  -13.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6863  -13.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4955  -13.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1407  -12.8558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9032  -14.9037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1945  -16.1336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6245  -16.1503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1900  -17.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2461  -14.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6624  -14.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4878  -14.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2532  -15.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0 
  5  9  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 13  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2 18  2  0  0  0  0 
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  5 19  1  1  0  0  0 
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 13 20  1  1  0  0  0 
  3  6  2  0  0  0  0 
 17 21  1  1  0  0  0 
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 21 22  1  0  0  0  0 
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 21 23  2  0  0  0  0 
 10 24  1  1  0  0  0 
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 10 14  1  0  0  0  0 
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 13 11  1  0  0  0  0 
  7 27  1  6  0  0  0 
 11 12  1  0  0  0  0 
 17 28  1  0  0  0  0 
 13 14  1  0  0  0  0 
 28 29  1  0  0  0  0 
  1  2  1  0  0  0  0 
 29 30  1  0  0  0  0 
  1  4  1  0  0  0  0 
 29 31  2  0  0  0  0 
M  END

><pIC50 value against TTDS00242>
6.03432802877989

><pIC50 value against TTDS00245>
9.82390874094432

$$$$

          11280716012D 1   1.00000     0.00000     0

 75 83  0     1  0            999 V2000
   -1.3208   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667    2.7958    0.0000 C   0  0  2  0  0  0           0  0  0
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 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13  4  1  0     0  0
 14 18  1  0     0  0
 15 38  1  0     0  0
 16 10  1  0     0  0
 17  3  1  0     0  0
 18  6  1  0     0  0
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 20  2  1  0     0  0
 21 13  2  0     0  0
 17 22  1  6     0  0
 23 15  1  0     0  0
 24  8  1  0     0  0
 25  5  1  0     0  0
 26 60  1  0     0  0
 27  4  1  0     0  0
 28 24  1  0     0  0
 29 12  1  0     0  0
 30 22  3  0     0  0
 31 57  1  0     0  0
 10 32  1  1     0  0
 33  9  2  0     0  0
 34  9  2  0     0  0
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 42  9  1  0     0  0
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 48 20  1  0     0  0
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 51 48  1  0     0  0
 52 27  1  0     0  0
 14 53  1  6     0  0
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 17 56  1  1     0  0
 57 50  1  0     0  0
  2 58  1  1     0  0
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 60 61  1  0     0  0
 61 63  1  0     0  0
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 66 41  1  0     0  0
 48 67  1  6     0  0
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 12 69  1  6     0  0
 15 70  1  1     0  0
  6 71  1  6     0  0
 11 72  1  1     0  0
  8 73  1  6     0  0
 20 74  1  6     0  0
 48 75  1  1     0  0
 12  3  1  0     0  0
 13 35  1  0     0  0
 47 39  2  0     0  0
 17 40  1  0     0  0
 21 37  1  0     0  0
 15  7  1  0     0  0
 19 11  1  0     0  0
  8  2  1  0     0  0
 20 28  1  1     0  0
M  END

><pIC50 value against TTDS00242>
8

><pIC50 value against TTDS00245>
9.27572413039921

$$$$

          11280715162D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
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    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
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    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18  6  1  0     0  0
 19 16  1  0     0  0
 20 17  2  0     0  0
 21 20  1  0     0  0
 22  9  2  0     0  0
 23 10  2  0     0  0
 24 12  1  0     0  0
 25 12  1  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 28 23  1  0     0  0
 15 13  2  0     0  0
 10  9  1  0     0  0
 11 12  1  0     0  0
 21 19  2  0     0  0
 27 28  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.62069448224942

><pIC50 value against TTDS00245>
8.63827216398241

$$$$

          11280714522D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    4.6292   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9167   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.3792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9167   -2.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3417   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3375   -5.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0417   -5.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2000   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7625   -4.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -5.4542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.9042   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6167   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8667   -1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0417   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2875   -0.5250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    2.4875   -4.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7500   -6.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5792   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -4.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7750   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 14  2  0     0  0
 17 14  1  0     0  0
 18 21  1  0     0  0
 19  6  1  0     0  0
 20 16  1  0     0  0
 21 17  2  0     0  0
 22 18  1  0     0  0
 23  9  2  0     0  0
 24 10  2  0     0  0
 25 12  1  0     0  0
 26 12  1  0     0  0
 27 23  1  0     0  0
 28 24  1  0     0  0
 13 15  2  0     0  0
  9 10  1  0     0  0
 12 11  1  0     0  0
 20 18  2  0     0  0
 28 27  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.7440042732776

><pIC50 value against TTDS00245>
9.15490195998574

$$$$

          11280715272D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.3583    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  7  1  0     0  0
 11  5  2  0     0  0
 12  2  2  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 12  1  0     0  0
 16 19  1  0     0  0
 17  8  1  0     0  0
 18  7  2  0     0  0
 19 15  2  0     0  0
 20 21  2  0     0  0
 21 15  1  0     0  0
 22 10  2  0     0  0
 23 18  1  0     0  0
 24  5  1  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 14 17  2  0     0  0
 10  6  1  0     0  0
 11 13  1  0     0  0
 22 25  1  0     0  0
 16 20  1  0     0  0
M  END

><pIC50 value against TTDS00242>
5.45742352373947

><pIC50 value against TTDS00245>
9.14874165128093

$$$$

          11280715172D 1   1.00000     0.00000     0

 27 31  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  4  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17  9  2  0     0  0
 18 10  2  0     0  0
 19 12  1  0     0  0
 20 12  1  0     0  0
 21 15  1  0     0  0
 22 15  2  0     0  0
 23 17  1  0     0  0
 24 18  1  0     0  0
 25 22  1  0     0  0
 26 21  2  0     0  0
 27 25  2  0     0  0
 14 13  2  0     0  0
 10  9  1  0     0  0
 12 11  1  0     0  0
 27 26  1  0     0  0
 23 24  2  0     0  0
M  END

><pIC50 value against TTDS00242>
6.52432881167557

><pIC50 value against TTDS00245>
8.44369749923271

$$$$

          11280716012D 1   1.00000     0.00000     0

 75 83  0     1  0            999 V2000
    3.2292   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.9083    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3000   -0.8167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7042   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.7500    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.1708    0.3000    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.7083   -0.0125    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.1000    0.2833    0.0000 C   0  0  2  0  0  0           0  0  0
    3.2292   -0.8167    0.0000 C   0  0  2  0  0  0           0  0  0
   -3.6333   -0.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.3000   -1.4375    0.0000 C   0  0  2  0  0  0           0  0  0
    2.7042   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208    1.2250    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.7083   -0.6292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.7667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -0.6292    0.0000 C   0  0  2  0  0  0           0  0  0
   -4.1625    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6333   -0.6375    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4875    1.0875    0.0000 C   0  0  2  0  0  0           0  0  0
    2.1667   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1750    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4292   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792    0.1375    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.1708   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5083    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875    2.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458    1.7750    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2458    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1875    0.5583    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917   -1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9625    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8833    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8750   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875    2.0875    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2375   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2458   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2500   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6292    1.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3583    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8833    2.7083    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6292    1.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -0.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    0.2125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4875    1.7625    0.0000 C   0  0  1  0  0  0           0  0  0
    1.1000   -2.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9583    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6208    1.8208    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1958   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.4208    1.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    0.0250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0708    1.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    3.0208    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.7833   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.7833   -0.6292    0.0000 C   0  0  1  0  0  0           0  0  0
   -4.7083    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -6.3042   -0.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6375   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9333    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.1417    0.0000 H   0  0  0  0  0  0           0  0  0
    4.6125   -1.9750    0.0000 H   0  0  0  0  0  0           0  0  0
   -2.4875    2.3833    0.0000 H   0  0  0  0  0  0           0  0  0
   -1.8958    1.2583    0.0000 H   0  0  0  0  0  0           0  0  0
   -3.1000   -0.3292    0.0000 H   0  0  0  0  0  0           0  0  0
   -3.6333    0.6208    0.0000 H   0  0  0  0  0  0           0  0  0
   -4.1708   -0.3167    0.0000 H   0  0  0  0  0  0           0  0  0
   -4.7208   -1.2500    0.0000 H   0  0  0  0  0  0           0  0  0
  2 19  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6 17  1  0     0  0
  7  6  1  0     0  0
  8  2  1  0     0  0
  9  1  1  0     0  0
 10  8  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14  7  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17 13  1  0     0  0
 18 10  1  0     0  0
 19 51  1  0     0  0
 20 12  2  0     0  0
 21 23  1  0     0  0
 16 22  1  6     0  0
 23 38  1  0     0  0
 24 18  1  0     0  0
 25 31  1  0     0  0
 26 36  1  0     0  0
 27  5  1  0     0  0
 28 36  1  0     0  0
 29  7  1  0     0  0
 30  4  1  0     0  0
 19 31  1  1     0  0
 32 11  1  0     0  0
 33 22  3  0     0  0
 34 28  1  0     0  0
  9 35  1  1     0  0
 36 46  1  6     0  0
 37 27  1  0     0  0
 38 49  1  0     0  0
 39 54  1  0     0  0
 40 14  1  0     0  0
 41 32  1  0     0  0
 42 21  1  0     0  0
 43 21  2  0     0  0
 44 26  2  0     0  0
 45 34  2  0     0  0
 46 42  1  0     0  0
 47 35  2  0     0  0
 48 35  1  0     0  0
 49 48  2  0     0  0
 50 47  1  0     0  0
 51 53  1  0     0  0
 52 39  2  0     0  0
 53 57  1  0     0  0
 54 30  1  0     0  0
 13 55  1  6     0  0
 18 56  1  6     0  0
 57 34  1  0     0  0
 16 58  1  1     0  0
  2 59  1  1     0  0
  3 60  1  1     0  0
 61 26  1  0     0  0
 62 29  1  0     0  0
 63 62  1  0     0  0
  7 64  1  1     0  0
 63 65  1  6     0  0
 66 23  1  0     0  0
 51 67  1  6     0  0
  5 68  1  1     0  0
 11 69  1  6     0  0
 51 70  1  1     0  0
 19 71  1  6     0  0
  8 72  1  6     0  0
 10 73  1  1     0  0
  6 74  1  6     0  0
 14 75  1  1     0  0
 11  3  1  0     0  0
 12 37  1  0     0  0
 50 38  2  0     0  0
 16 41  1  0     0  0
 20 39  1  0     0  0
  8 25  1  0     0  0
 10  6  1  0     0  0
 24 14  1  0     0  0
 40 63  1  0     0  0
M  END

><pIC50 value against TTDS00242>
7.14266750356873

><pIC50 value against TTDS00245>
8.92081875395237

$$$$

          11280715162D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 16  1  0     0  0
 22 18  1  0     0  0
 23  6  1  0     0  0
 24  9  2  0     0  0
 25 10  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 10  1  0     0  0
 11 13  1  0     0  0
 29 25  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.83893161452883

><pIC50 value against TTDS00245>
9.38721614328026

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 16  1  0     0  0
 22  6  1  0     0  0
 23  9  2  0     0  0
 24 10  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 10  1  0     0  0
 11 13  1  0     0  0
 29 24  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.83893161452883

><pIC50 value against TTDS00245>
8.74472749489669

$$$$

          11280715162D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 C   0  0  3  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -4.9875    0.0000 F   0  0  0  0  0  0           0  0  0
    8.1500   -3.5542    0.0000 F   0  0  0  0  0  0           0  0  0
    8.5667   -4.2750    0.0000 F   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9 15  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  6  2  0     0  0
 13  2  1  0     0  0
 14  8  1  0     0  0
 15 17  1  0     0  0
 16  3  1  0     0  0
 17 13  2  0     0  0
 18  7  1  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21  9  1  0     0  0
 22  6  1  0     0  0
 23 13  1  0     0  0
 24 10  2  0     0  0
 25 11  2  0     0  0
 26 29  1  0     0  0
 27 14  1  0     0  0
 28 14  1  0     0  0
 29 23  2  0     0  0
 30 24  1  0     0  0
 31 30  2  0     0  0
 18 16  2  0     0  0
  4 11  1  0     0  0
 12 14  1  0     0  0
 31 25  1  0     0  0
 26 15  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.81332613250026

><pIC50 value against TTDS00245>
8.58502665202918

$$$$

  SciTegic11161115462D

 26 29  0  0  0  0            999 V2000
   18.2375  -18.3322    0.0000 C   0  0
   18.2365  -19.1594    0.0000 C   0  0
   18.9507  -19.5723    0.0000 C   0  0
   19.6665  -19.1590    0.0000 C   0  0
   19.6639  -18.3288    0.0000 C   0  0
   18.9491  -17.9195    0.0000 C   0  0
   20.3769  -17.9139    0.0000 C   0  0  2  0  0  0
   21.0927  -18.3240    0.0000 C   0  0
   21.8061  -19.5564    0.0000 C   0  0
   22.5201  -19.1414    0.0000 C   0  0
   22.5147  -18.3122    0.0000 C   0  0
   21.7991  -17.9059    0.0000 C   0  0
   20.3741  -17.0889    0.0000 C   0  0
   21.0872  -16.6741    0.0000 C   0  0
   21.0844  -15.8491    0.0000 O   0  0
   21.8030  -17.0842    0.0000 N   0  0
   22.5161  -16.6692    0.0000 C   0  0
   23.2714  -16.9993    0.0000 N   0  0
   23.8213  -16.3843    0.0000 C   0  0
   23.4064  -15.6712    0.0000 C   0  0
   22.6001  -15.8456    0.0000 S   0  0
   20.1573  -16.2893    0.0000 C   0  0
   19.5736  -17.2971    0.0000 C   0  0
   17.5216  -19.5712    0.0000 O   0  0
   20.3816  -19.5703    0.0000 O   0  0
   21.0954  -19.1567    0.0000 C   0  0
 12  8  1  0
  6  1  1  0
  7 13  1  1
  1  2  2  0
 13 14  1  0
  7  5  1  0
 14 15  2  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8 26  2  0
 26  9  1  0
  4  5  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
  9 10  2  0
 13 22  1  0
  2  3  1  0
 13 23  1  0
 10 11  1  0
  2 24  1  0
  5  6  2  0
  4 25  1  0
 11 12  2  0
 25 26  1  0
M  END

><pIC50 value against TTDS00242>
5.63827216398241

><pIC50 value against TTDS00245>
7.65757731917779

$$$$

          11280716012D 1   1.00000     0.00000     0

 73 81  0     1  0            999 V2000
   -0.1125   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    3.4208    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0667   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6958   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -3.7042    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1000    2.7458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6958    2.4083    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0917    2.7375    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1125   -2.6792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4917    2.3958    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0667   -3.3625    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7000   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042    3.7750    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6958    1.7208    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4792   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -2.4667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0958    3.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    1.7125    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7542    3.6208    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2833   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -0.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3042   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.6167    0.0000 N   0  0  2  0  0  0           0  0  0
   -0.1000    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833   -3.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1083   -4.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833    0.3500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7833   -1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5375    4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    1.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    1.3833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8708    1.7208    0.0000 C   0  0  3  0  0  0           0  0  0
    3.5292    5.4000    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.6125   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.7667    4.3542    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4833   -4.7167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3542    4.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8833   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    4.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792    1.2333    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8708    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6958    3.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292    4.3667    0.0000 O   0  0  0  0  0  0           0  0  0
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  2 13  1  0     0  0
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  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 28  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14 39  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 25  1  0     0  0
 19  2  1  0     0  0
 20 12  2  0     0  0
 21 35  1  0     0  0
 24 22  1  6     0  0
 16 23  1  6     0  0
 24 36  1  0     0  0
 25 14  1  0     0  0
 26  8  1  0     0  0
 27  5  1  0     0  0
 28 57  1  0     0  0
 29  4  1  0     0  0
 30 26  1  0     0  0
 31 11  1  0     0  0
 32 23  3  0     0  0
  9 33  1  1     0  0
 34 27  1  0     0  0
 35 42  1  0     0  0
 36 49  1  0     0  0
 37 54  1  0     0  0
 38 58  1  0     0  0
 39 45  1  0     0  0
 40 21  1  0     0  0
 41 31  1  0     0  0
 42 22  1  0     0  0
 43 21  2  0     0  0
 44 22  2  0     0  0
 45 40  1  0     0  0
 46 38  2  0     0  0
 47 33  2  0     0  0
 48 33  1  0     0  0
 49 48  2  0     0  0
 50 47  1  0     0  0
 51 19  1  0     0  0
 52 37  2  0     0  0
 53 51  1  0     0  0
 54 29  1  0     0  0
 13 55  1  6     0  0
 18 56  1  6     0  0
 57 45  1  0     0  0
 58 53  1  0     0  0
 16 59  1  1     0  0
  2 60  1  1     0  0
  3 61  1  1     0  0
  7 62  1  1     0  0
 63 38  1  0     0  0
 64 24  1  0     0  0
 51 65  1  6     0  0
  5 66  1  1     0  0
 11 67  1  6     0  0
 14 68  1  1     0  0
  6 69  1  6     0  0
 10 70  1  1     0  0
  8 71  1  6     0  0
 19 72  1  6     0  0
 51 73  1  1     0  0
 11  3  1  0     0  0
 12 34  1  0     0  0
 50 36  2  0     0  0
 16 41  1  0     0  0
 20 37  1  0     0  0
 14  7  1  0     0  0
 18 10  1  0     0  0
  8  2  1  0     0  0
 19 30  1  1     0  0
M  END

><pIC50 value against TTDS00242>
7.95860731484177

><pIC50 value against TTDS00245>
8.61978875828839

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 16  1  0     0  0
 22 18  1  0     0  0
 23  6  1  0     0  0
 24  9  2  0     0  0
 25 10  2  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 10  1  0     0  0
 11 13  1  0     0  0
 29 25  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.57971411505808

><pIC50 value against TTDS00245>
8.46852108295774

$$$$

          11280715272D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -0.9042    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8417   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  4  1  0     0  0
  8  7  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  1  2  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15 11  1  0     0  0
 16  9  1  0     0  0
 17  7  2  0     0  0
 18 15  2  0     0  0
 19 17  1  0     0  0
 20  6  1  0     0  0
 21  8  2  0     0  0
 22 13  1  0     0  0
 23 13  1  0     0  0
 24 26  2  0     0  0
 25 15  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 18  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
  8  3  1  0     0  0
 14 16  2  0     0  0
 28 30  2  0     0  0
 21 24  1  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDS00242>
5.61207653302656

><pIC50 value against TTDS00245>
8.85387196432176

$$$$

  Mrv0541 04051115152D          

 22 25  0  0  0  0            999 V2000
    3.7175    0.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053    0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6251   -0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3735    0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5614    0.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296    1.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811    0.0262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8129   -0.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690   -0.1190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0628    0.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2175    1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1887   -0.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -0.4095    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8749    0.3665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5151   -1.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798   -0.3827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9203   -1.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5263    0.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7919   -0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040   -0.6731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  8  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 12  1  1  0  0  0
 10 11  1  6  0  0  0
 15 10  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 14 16  1  1  0  0  0
 14 17  1  0  0  0  0
 15 20  1  1  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 17 21  1  6  0  0  0
 19 20  1  0  0  0  0
 21 22  3  0  0  0  0
M  END

><pIC50 value against TTDS00242>
6.63638802010786

><pIC50 value against TTDS00245>
8.7281583934635

$$$$

          11280715452D 1   1.00000     0.00000     0

 35 39  0     1  0            999 V2000
    0.3292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417    0.0333    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3833   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3292    0.0333    0.0000 C   0  0  2  0  0  0           0  0  0
    1.7417   -0.7917    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.3833   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292    0.2833    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0958   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    0.5000    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708    1.7833    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.2583    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0833   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3833    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.8458    3.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3458    1.2708    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.8083    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0458    1.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5208   -2.4292    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.7417    1.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7417    0.8583    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.4333    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
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  7  3  1  0     0  0
  8  5  1  0     0  0
  9  2  1  0     0  0
 10  7  2  0     0  0
  9 11  1  6     0  0
 12 20  1  0     0  0
 13 12  1  0     0  0
 14  4  1  0     0  0
 15  3  1  0     0  0
 16  6  1  0     0  0
 17 11  3  0     0  0
  5 18  1  1     0  0
 19 14  1  0     0  0
 20 26  1  0     0  0
 21 29  1  0     0  0
 22 16  1  0     0  0
 23 13  2  0     0  0
 24 18  2  0     0  0
 25 18  1  0     0  0
 26 25  2  0     0  0
 27 24  1  0     0  0
 28 21  2  0     0  0
 29 15  1  0     0  0
  9 30  1  1     0  0
  2 31  1  1     0  0
 32 12  1  0     0  0
 33 13  1  0     0  0
  4 34  1  1     0  0
  6 35  1  6     0  0
  6  2  1  0     0  0
  7 19  1  0     0  0
 27 20  2  0     0  0
  9 22  1  0     0  0
 10 21  1  0     0  0
M  END

><pIC50 value against TTDS00242>
7.46852108295774

><pIC50 value against TTDS00245>
8.19382002601611

$$$$

          11280716012D 1   1.00000     0.00000     0

 74 82  0     1  0            999 V2000
   -0.7833   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    3.3583    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7708    0.6208    0.0000 S   0  0  3  0  0  0           0  0  0
    0.4042   -2.7000    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3750   -3.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1875   -3.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6167    2.6833    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0167    2.3458    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8042    2.6708    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7833   -2.7000    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2125    2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4042   -3.3875    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3750   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    1.6458    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2292    3.7208    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1875   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -2.4875    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7708    1.3083    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6250    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125    1.6458    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4917    3.5708    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.9708   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750    1.6458    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6625   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    1.3083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833    2.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1833   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -3.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8250    2.9708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833   -2.4792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    0.2708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3708    0.9625    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.7750   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5708   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1750    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0708   -1.6292    0.0000 N   0  0  1  0  0  0           0  0  0
    4.2792    5.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2875   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9250   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4917    4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.1625   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0875    4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5625   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292    4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917    1.1583    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.4208   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792    4.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542   -1.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8417    3.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167    3.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792    4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.0708   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6708   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -4.1750    0.0000 H   0  0  0  0  0  0           0  0  0
    0.7542   -3.9792    0.0000 H   0  0  0  0  0  0           0  0  0
    0.0042    0.9625    0.0000 H   0  0  0  0  0  0           0  0  0
    0.6167    2.0000    0.0000 H   0  0  0  0  0  0           0  0  0
    1.2125    3.0333    0.0000 H   0  0  0  0  0  0           0  0  0
    1.8042    1.9833    0.0000 H   0  0  0  0  0  0           0  0  0
    3.1500    3.7583    0.0000 H   0  0  0  0  0  0           0  0  0
    2.4917    5.0042    0.0000 H   0  0  0  0  0  0           0  0  0
  2 15  1  0     0  0
  3 45  1  0     0  0
  4 16  1  0     0  0
  5  1  2  0     0  0
  6  1  1  0     0  0
  7  8  1  0     0  0
  8 28  1  0     0  0
  9 11  1  0     0  0
 10  1  1  0     0  0
 11  7  1  0     0  0
 12  6  1  0     0  0
 13  5  1  0     0  0
 14 27  1  0     0  0
 15 19  1  0     0  0
 16 10  1  0     0  0
 17  4  1  0     0  0
 18  3  1  0     0  0
 19  7  1  0     0  0
 20 25  1  0     0  0
 21  2  1  0     0  0
 22 13  2  0     0  0
 23 18  1  0     0  0
 17 24  1  6     0  0
 25 14  1  0     0  0
 26  9  1  0     0  0
 27 23  1  0     0  0
 28 42  1  0     0  0
 29  6  1  0     0  0
 30  5  1  0     0  0
 31 26  1  0     0  0
 32 12  1  0     0  0
 33 24  3  0     0  0
 10 34  1  1     0  0
 35  3  2  0     0  0
 36  3  2  0     0  0
 37 29  1  0     0  0
 38 53  1  0     0  0
 39 57  1  0     0  0
 40 48  2  0     0  0
 41 32  1  0     0  0
 42 23  1  0     0  0
 43 40  1  0     0  0
 44 39  2  0     0  0
 45 56  1  0     0  0
 46 34  1  0     0  0
 47 34  2  0     0  0
 48 47  1  0     0  0
 49 46  2  0     0  0
 50 21  1  0     0  0
 51 38  2  0     0  0
 52 50  1  0     0  0
 53 30  1  0     0  0
 15 54  1  6     0  0
 20 55  1  6     0  0
 56 63  1  0     0  0
 57 52  1  0     0  0
 17 58  1  1     0  0
  2 59  1  1     0  0
  4 60  1  1     0  0
  8 61  1  1     0  0
 62 39  1  0     0  0
 43 63  1  6     0  0
 64 18  1  0     0  0
 65 43  1  0     0  0
 50 66  1  6     0  0
  6 67  1  1     0  0
 12 68  1  6     0  0
 14 69  1  1     0  0
  7 70  1  6     0  0
 11 71  1  1     0  0
  9 72  1  6     0  0
 21 73  1  6     0  0
 50 74  1  1     0  0
 12  4  1  0     0  0
 13 37  1  0     0  0
 49 40  1  0     0  0
 17 41  1  0     0  0
 22 38  1  0     0  0
 14  8  1  0     0  0
 20 11  1  0     0  0
  9  2  1  0     0  0
 21 31  1  1     0  0
M  END

><pIC50 value against TTDS00242>
7.72124639904717

><pIC50 value against TTDS00245>
8.72124639904717

$$$$

          11280715032D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    3.7750   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7750   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.0583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4875   -1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -1.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3375   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.4500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.0417   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.6583    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3917    1.0208    0.0000 S   0  0  0  0  0  0           0  0  0
    3.7625   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167    0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917   -1.6000    0.0000 F   0  0  0  0  0  0           0  0  0
    4.4042    2.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -3.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8 11  1  0     0  0
  9  5  2  0     0  0
 10  9  1  0     0  0
 11  4  1  0     0  0
 12  6  2  0     0  0
 13 10  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16  7  1  0     0  0
 17  9  1  0     0  0
 18  8  2  0     0  0
 19 11  2  0     0  0
 20 22  2  0     0  0
 21  6  1  0     0  0
 22 19  1  0     0  0
 23 20  1  0     0  0
 24 25  1  0     0  0
 25 16  1  0     0  0
 26 15  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
 26 24  1  0     0  0
  8  3  1  0     0  0
 14 17  2  0     0  0
 18 20  1  0     0  0
 13 12  1  0     0  0
M  END

><pIC50 value against TTDS00242>
6.19997064075587

><pIC50 value against TTDS00245>
8.67778070526608

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 Br  0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  2  1  0     0  0
 10  3  1  0     0  0
 11 10  1  0     0  0
 12  6  2  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15  9  2  0     0  0
 16  9  1  0     0  0
 17  7  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 19  1  0     0  0
 21  6  1  0     0  0
 22 18  1  0     0  0
 23 10  2  0     0  0
 24 11  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 11  1  0     0  0
 12 13  1  0     0  0
 29 24  1  0     0  0
 20 18  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.98422124361096

><pIC50 value against TTDS00245>
9.06048074738138

$$$$

          11280716012D 1   1.00000     0.00000     0

 73 81  0     1  0            999 V2000
   -0.0333   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1000    3.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1917   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6375   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -3.6792    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1458    2.6458    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7583    2.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    1.0792    2.6333    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0333   -2.6167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4667    2.2833    0.0000 C   0  0  2  0  0  0           0  0  0
    1.1917   -3.3167    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6375   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    1.5833    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4792    3.7083    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5792   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -2.4000    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.6000    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458    3.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    1.5833    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7750    3.5458    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.5958    1.2250    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.2500   -4.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9833    1.5833    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -2.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1500    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542    2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3708    2.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -3.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1250    2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -3.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0917   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0208   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167    4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9875    0.1625    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9833    2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -1.5250    0.0000 N   0  0  1  0  0  0           0  0  0
   -3.2208    0.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6167    5.3792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5500   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0000   -2.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -2.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2083   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7792    4.3125    0.0000 C   0  0  1  0  0  0           0  0  0
   -2.4750   -4.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3917    4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    4.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625    1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0042    4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -1.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042    3.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2292    4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2208   -0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2125    1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3833   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0000   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2667    4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -4.1292    0.0000 H   0  0  0  0  0  0           0  0  0
    1.5417   -3.9375    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.7625    0.8708    0.0000 H   0  0  0  0  0  0           0  0  0
   -0.1500    1.9333    0.0000 H   0  0  0  0  0  0           0  0  0
    0.4667    3.0083    0.0000 H   0  0  0  0  0  0           0  0  0
    1.0792    1.9208    0.0000 H   0  0  0  0  0  0           0  0  0
    2.4542    3.7333    0.0000 H   0  0  0  0  0  0           0  0  0
    1.7792    5.0292    0.0000 H   0  0  0  0  0  0           0  0  0
  2 14  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 28  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 27  1  0     0  0
 14 18  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17 43  1  0     0  0
 18  6  1  0     0  0
 19 25  1  0     0  0
 20  2  1  0     0  0
 21 17  1  0     0  0
 22 12  2  0     0  0
 23 21  1  0     0  0
 16 24  1  6     0  0
 25 13  1  0     0  0
 26  8  1  0     0  0
 27 23  1  0     0  0
 28 41  1  0     0  0
 29  5  1  0     0  0
 30  4  1  0     0  0
 31 26  1  0     0  0
 32 11  1  0     0  0
 33 24  3  0     0  0
  9 34  1  1     0  0
 35 29  1  0     0  0
 36 52  1  0     0  0
 37 55  1  0     0  0
 38 47  1  0     0  0
 39 32  1  0     0  0
 40 17  2  0     0  0
 41 23  1  0     0  0
 42 38  1  0     0  0
 43 61  1  0     0  0
 44 37  2  0     0  0
 45 34  2  0     0  0
 46 34  1  0     0  0
 47 46  2  0     0  0
 48 45  1  0     0  0
 49 20  1  0     0  0
 50 36  2  0     0  0
 51 49  1  0     0  0
 52 30  1  0     0  0
 14 53  1  6     0  0
 19 54  1  6     0  0
 55 51  1  0     0  0
 16 56  1  1     0  0
  2 57  1  1     0  0
  3 58  1  1     0  0
  7 59  1  1     0  0
 60 37  1  0     0  0
 61 63  1  0     0  0
 62 21  1  0     0  0
 42 63  1  6     0  0
 64 42  1  0     0  0
 49 65  1  6     0  0
  5 66  1  1     0  0
 11 67  1  6     0  0
 13 68  1  1     0  0
  6 69  1  6     0  0
 10 70  1  1     0  0
  8 71  1  6     0  0
 20 72  1  6     0  0
 49 73  1  1     0  0
 11  3  1  0     0  0
 12 35  1  0     0  0
 48 38  2  0     0  0
 16 39  1  0     0  0
 22 36  1  0     0  0
 13  7  1  0     0  0
 19 10  1  0     0  0
  8  2  1  0     0  0
 20 31  1  1     0  0
M  END

><pIC50 value against TTDS00242>
6.85387196432176

><pIC50 value against TTDS00245>
8.45593195564972

$$$$

          11280715272D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -0.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8292    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    6.4125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  1  2  0     0  0
 10  8  1  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13 10  1  0     0  0
 14  9  1  0     0  0
 15  3  1  0     0  0
 16  8  1  0     0  0
 17 14  1  0     0  0
 18  7  2  0     0  0
 19 14  2  0     0  0
 20 17  1  0     0  0
 21 11  2  0     0  0
 22 19  1  0     0  0
 23 25  2  0     0  0
 24  5  1  0     0  0
 25 21  1  0     0  0
 26 23  1  0     0  0
 27 13  1  0     0  0
 28 13  1  0     0  0
  7  3  1  0     0  0
 20 22  2  0     0  0
 15 16  2  0     0  0
 18 23  1  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDS00242>
5.89517159634634

><pIC50 value against TTDS00245>
8.76955107862173

$$$$

  CDK    6/4/10,11:41

 25 26  0  0  0  0  0  0  0  0999 V2000
    5.1444  -25.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1432  -25.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581  -26.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563  -24.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716  -25.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5724  -25.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877  -26.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0027  -25.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9980  -25.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821  -24.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777  -23.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284  -26.3601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9900  -23.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7066  -23.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4189  -23.4542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1356  -23.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8478  -23.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4145  -22.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1268  -22.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5645  -23.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2767  -23.4390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9934  -23.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2724  -22.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9846  -22.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7057  -23.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0 
  5  6  1  0  0  0  0 
 11 13  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 14  1  0  0  0  0 
  6  7  1  0  0  0  0 
 14 15  1  0  0  0  0 
  1  2  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  2  0  0  0  0 
 16 17  1  0  0  0  0 
  5  4  2  0  0  0  0 
 15 18  1  0  0  0  0 
  8  9  1  0  0  0  0 
 18 19  1  0  0  0  0 
  4  1  1  0  0  0  0 
 17 20  1  0  0  0  0 
  9 10  2  0  0  0  0 
 20 21  1  0  0  0  0 
 10  5  1  0  0  0  0 
 21 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 10 11  1  0  0  0  0 
 23 24  1  0  0  0  0 
  2  3  1  0  0  0  0 
 22 25  1  0  0  0  0 
M  END

><pIC50 value against TTDS00242>


><pIC50 value against TTDS00245>


$$$$

          11280715162D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 Br  0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 21  9  2  0     0  0
 22 10  2  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 15 14  2  0     0  0
  4 10  1  0     0  0
 11 12  1  0     0  0
 28 22  1  0     0  0
 26 17  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.96058588082386

><pIC50 value against TTDS00245>
8.95860731484177

$$$$

          11280715032D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    3.9917   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917   -1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2792   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042   -3.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    4.7042   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5625   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -2.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2667   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1417    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7042    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  4  2  0     0  0
  8  7  1  0     0  0
  9  1  2  0     0  0
 10 12  2  0     0  0
 11  5  2  0     0  0
 12  6  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15  9  1  0     0  0
 16  7  1  0     0  0
 17 15  2  0     0  0
 18  5  1  0     0  0
 19 10  1  0     0  0
 20 12  1  0     0  0
 21 13  1  0     0  0
 22 13  1  0     0  0
 23 15  1  0     0  0
 24 17  1  0     0  0
 25 17  1  0     0  0
 26 27  1  0     0  0
 27 20  2  0     0  0
 28 23  2  0     0  0
 29 28  1  0     0  0
 10  3  1  0     0  0
 16 14  2  0     0  0
 29 25  2  0     0  0
 19 26  2  0     0  0
 13 11  1  0     0  0
M  END

><pIC50 value against TTDS00242>
7.69897000433602

><pIC50 value against TTDS00245>
9.18045606445813

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 33  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5000   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -2.8500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  2  1  0     0  0
 13  8  1  0     0  0
 14  3  1  0     0  0
 15 12  2  0     0  0
 16 15  1  0     0  0
 17  7  1  0     0  0
 18 20  1  0     0  0
 19 12  1  0     0  0
 20 19  2  0     0  0
 21 18  1  0     0  0
 22  6  1  0     0  0
 23  9  2  0     0  0
 24 10  2  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 16  1  0     0  0
 28 23  1  0     0  0
 29 28  2  0     0  0
 17 14  2  0     0  0
  4 10  1  0     0  0
 11 13  1  0     0  0
 29 24  1  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.91364016932525

><pIC50 value against TTDS00245>
8.92081875395237

$$$$

          11280715162D 1   1.00000     0.00000     0

 30 33  0     1  0            999 V2000
    3.5667   -5.7792    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -4.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5042   -4.3125    0.0000 C   0  0  1  0  0  0           0  0  0
    3.5667   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2792   -5.3667    0.0000 C   0  0  3  0  0  0           0  0  0
    5.7125   -5.3792    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9917   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -7.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792   -7.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.0125   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9792   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -4.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2875   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917   -5.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -5.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -3.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -4.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1500   -6.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6792   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -2.9125    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4292   -7.0167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1500   -5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5667   -4.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -7.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -6.2042    0.0000 H   0  0  0  0  0  0           0  0  0
    4.9875   -4.9625    0.0000 H   0  0  0  0  0  0           0  0  0
  2 11  1  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  6  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  5  1  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11 14  1  0     0  0
 12 15  1  0     0  0
  3 13  1  6     0  0
 14  6  1  0     0  0
 15  7  1  0     0  0
 16  1  1  0     0  0
  3 17  1  1     0  0
 18 13  1  0     0  0
 19 23  1  0     0  0
 20 18  2  0     0  0
 21 17  2  0     0  0
 22 19  2  0     0  0
 23 16  1  0     0  0
  1 24  1  1     0  0
  2 25  1  1     0  0
 10 26  1  6     0  0
 27 18  1  0     0  0
 28 17  1  0     0  0
  7 29  1  6     0  0
  5 30  1  1     0  0
  8 10  1  0     0  0
 19  9  1  0     0  0
  7  2  1  0     0  0
  3 12  1  0     0  0
M  END

><pIC50 value against TTDS00242>
6.03432802877989

><pIC50 value against TTDS00245>
9.82390874094432

$$$$

          11280715262D 1   1.00000     0.00000     0

 30 34  0     0  0            999 V2000
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -4.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    2.9667   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    0.7500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1250   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1042   -3.3875    0.0000 F   0  0  0  0  0  0           0  0  0
    5.1250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4125   -4.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  7  2  0     0  0
 18 11  2  0     0  0
 19 29  1  0     0  0
 20 15  2  0     0  0
 21 23  2  0     0  0
 22  5  1  0     0  0
 23 18  1  0     0  0
 24 21  1  0     0  0
 25 20  1  0     0  0
 26 13  1  0     0  0
 27 13  1  0     0  0
 28 15  1  0     0  0
 29 28  2  0     0  0
 30 20  1  0     0  0
  7  3  1  0     0  0
 25 19  2  0     0  0
 14 16  2  0     0  0
 17 21  1  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDS00242>
5.93967997131172

><pIC50 value against TTDS00245>
8.85387196432176

$$$$

  SciTegic03091210232D

 35 39  0  0  1  0            999 V2000
    1.0320   -7.2289    0.0000 C   0  0
    2.4534   -6.4001    0.0000 C   0  0  1  0  0  0
    0.3129   -7.6450    0.0000 C   0  0
    1.7410   -7.6450    0.0000 C   0  0  2  0  0  0
    1.0320   -6.4001    0.0000 C   0  0  2  0  0  0
    2.4534   -7.2289    0.0000 C   0  0  2  0  0  0
    0.3129   -8.4773    0.0000 C   0  0
    1.7410   -5.9906    0.0000 C   0  0
    3.2390   -6.1504    0.0000 C   0  0  1  0  0  0
   -0.4027   -8.8867    0.0000 C   0  0
    1.7410   -8.4773    0.0000 C   0  0
   -0.4027   -7.2289    0.0000 C   0  0
    3.2390   -7.4852    0.0000 C   0  0
    0.3129   -5.9906    0.0000 C   0  0
    1.0320   -8.8867    0.0000 C   0  0
   -1.1151   -8.4773    0.0000 C   0  0
   -1.1151   -5.1617    0.0000 C   0  0
    3.7217   -6.8161    0.0000 C   0  0
   -1.8408   -4.7423    0.0000 N   0  0
   -0.4027   -6.4001    0.0000 C   0  0
    0.3129   -5.1617    0.0000 C   0  0
   -0.4027   -4.7523    0.0000 C   0  0
   -1.1151   -5.9906    0.0000 C   0  0
   -1.8408   -8.8933    0.0000 O   0  0
   -1.1151   -7.6450    0.0000 C   0  0
    3.9114   -5.6611    0.0000 O   0  0
    2.4534   -5.6810    0.0000 C   0  0
    3.4587   -5.3515    0.0000 C   0  0
    2.5033   -3.3941    0.0000 O   0  0
   -1.8308   -3.9134    0.0000 C   0  0
   -2.5498   -5.1518    0.0000 C   0  0
    3.0925   -3.9833    0.0000 C   0  0
    2.8795   -4.7689    0.0000 C   0  0
    1.7044   -6.8095    0.0000 H   0  0
    2.4534   -7.9979    0.0000 H   0  0
  2  8  1  0
  3  1  2  0
  4  1  1  0
  5  1  1  0
  6  4  1  0
  7  3  1  0
  8  5  1  0
  9  2  1  0
 10  7  2  0
 11  4  1  0
 12  3  1  0
 13  6  1  0
  5 14  1  1
 15 11  1  0
 16 25  1  0
 17 22  2  0
 18 13  1  0
 19 17  1  0
 20 14  1  0
 21 14  2  0
 22 21  1  0
 23 20  2  0
 24 16  2  0
 25 12  1  0
  9 26  1  6
  2 27  1  6
 28  9  1  0
 29 32  1  0
 30 19  1  0
 31 19  1  0
 32 33  1  0
 33 28  1  0
  4 34  1  1
  6 35  1  6
  6  2  1  0
  7 15  1  0
 23 17  1  0
  9 18  1  0
 10 16  1  0
M  END

><pIC50 value against TTDS00242>
7.69897000433602

><pIC50 value against TTDS00245>
8.79588001734407

$$$$

          11280716012D 1   1.00000     0.00000     0

 69 77  0     1  0            999 V2000
   -0.7000   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792    3.1708    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6542   -2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3708   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0250   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1000    2.4000    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5833    2.0083    0.0000 C   0  0  2  0  0  0           0  0  0
    1.4542    2.3833    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.7000   -2.3375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7792    2.0083    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6542   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.3708   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    3.5833    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5833    1.2208    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0250   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.1000    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1042    3.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7792    1.2208    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2292    3.4083    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.0500   -4.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0792   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0125   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    2.4083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0458   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583   -2.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7250   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2625    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6208   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3000   -1.1250    0.0000 N   0  0  3  0  0  0           0  0  0
    4.2625    5.4375    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7708   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5000   -2.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292    4.2542    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.4083   -4.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9042    4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7208   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8000    4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3375    0.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5875    4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -1.2667    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.5833    2.7958    0.0000 C   0  0  0  0  0  0           0  0  0
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  2 13  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 25  1  0     0  0
  8 10  1  0     0  0
  9  1  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 17  1  0     0  0
 14 34  1  0     0  0
 15  9  1  0     0  0
 16  3  1  0     0  0
 17  6  1  0     0  0
 18 22  1  0     0  0
 19  2  1  0     0  0
 20 12  2  0     0  0
 16 21  1  6     0  0
 22 14  1  0     0  0
 23  8  1  0     0  0
 24  5  1  0     0  0
 25 53  1  0     0  0
 26  4  1  0     0  0
 27 23  1  0     0  0
 28 11  1  0     0  0
 29 21  3  0     0  0
  9 30  1  1     0  0
 31 24  1  0     0  0
 32 46  1  0     0  0
 33 49  1  0     0  0
 34 54  1  0     0  0
 35 41  2  0     0  0
 36 28  1  0     0  0
 37 35  1  0     0  0
 38 33  2  0     0  0
 39 30  1  0     0  0
 40 30  2  0     0  0
 41 40  1  0     0  0
 42 39  2  0     0  0
 43 19  1  0     0  0
 44 32  2  0     0  0
 45 43  1  0     0  0
 46 26  1  0     0  0
 13 47  1  6     0  0
 18 48  1  6     0  0
 49 45  1  0     0  0
 16 50  1  1     0  0
  2 51  1  1     0  0
  3 52  1  1     0  0
 53 54  1  0     0  0
 54 57  1  0     0  0
  7 55  1  1     0  0
 56 33  1  0     0  0
 57 58  1  0     0  0
 58 59  1  0     0  0
 59 37  1  0     0  0
 60 37  1  0     0  0
 43 61  1  6     0  0
  5 62  1  1     0  0
 11 63  1  6     0  0
 14 64  1  1     0  0
  6 65  1  6     0  0
 10 66  1  1     0  0
  8 67  1  6     0  0
 19 68  1  6     0  0
 43 69  1  1     0  0
 11  3  1  0     0  0
 12 31  1  0     0  0
 42 35  1  0     0  0
 16 36  1  0     0  0
 20 32  1  0     0  0
 14  7  1  0     0  0
 18 10  1  0     0  0
  8  2  1  0     0  0
 19 27  1  1     0  0
M  END

><pIC50 value against TTDS00242>
7.95860731484177

><pIC50 value against TTDS00245>
9.09151498112135

$$$$

  SciTegic02211115552D

 34 38  0  0  0  0            999 V2000
   -0.3708   -7.8292    0.0000 C   0  0
    1.0542   -7.0167    0.0000 C   0  0  2  0  0  0
   -1.0833   -8.2500    0.0000 C   0  0
    0.3375   -8.2500    0.0000 C   0  0  2  0  0  0
   -0.3708   -7.0042    0.0000 C   0  0  2  0  0  0
    1.0542   -7.8417    0.0000 C   0  0  2  0  0  0
   -1.0833   -9.0750    0.0000 C   0  0
    0.3417   -6.6042    0.0000 C   0  0
    1.8417   -6.7667    0.0000 C   0  0  2  0  0  0
   -1.7958   -9.4792    0.0000 C   0  0
    2.6625   -6.7667    0.0000 C   0  0
    0.3417   -9.0750    0.0000 C   0  0
   -1.7958   -7.8292    0.0000 C   0  0
    1.8292   -8.0917    0.0000 C   0  0
    3.4875   -6.7667    0.0000 C   0  0
   -1.0833   -6.5917    0.0000 C   0  0
   -0.3708   -9.4792    0.0000 C   0  0
   -2.5083   -9.0750    0.0000 C   0  0
   -2.5083   -5.7625    0.0000 C   0  0
    2.3167   -7.4292    0.0000 C   0  0
   -3.2208   -5.3417    0.0000 N   0  0
   -1.7958   -7.0042    0.0000 C   0  0
   -1.0833   -5.7667    0.0000 C   0  0
   -1.7958   -5.3500    0.0000 C   0  0
   -2.5083   -6.5917    0.0000 C   0  0
   -3.2250   -9.4875    0.0000 O   0  0
   -2.5083   -8.2500    0.0000 C   0  0
    1.8292   -5.9417    0.0000 O   0  0
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    4.3167   -6.7667    0.0000 C   0  0
   -3.9375   -5.7542    0.0000 C   0  0
   -3.2208   -4.5167    0.0000 C   0  0
    0.3292   -7.4250    0.0000 H   0  0
    1.0500   -8.6625    0.0000 H   0  0
  2  8  1  0
  3  1  2  0
  4  1  1  0
  5  1  1  0
  6  4  1  0
  7  3  1  0
  8  5  1  0
  9  2  1  0
 10  7  2  0
 11  9  1  0
 12  4  1  0
 13  3  1  0
 14  6  1  0
 15 11  3  0
  5 16  1  1
 17 12  1  0
 18 27  1  0
 19 24  2  0
 20 14  1  0
 21 19  1  0
 22 16  1  0
 23 16  2  0
 24 23  1  0
 25 22  2  0
 26 18  2  0
 27 13  1  0
  9 28  1  1
  2 29  1  1
 30 15  1  0
 31 21  1  0
 32 21  1  0
  4 33  1  1
  6 34  1  6
  2  6  1  0
  7 17  1  0
 25 19  1  0
 20  9  1  0
 10 18  1  0
M  END

><pIC50 value against TTDS00242>


><pIC50 value against TTDS00245>


$$$$

  Mrv0541 04051115152D          

 32 35  0  0  0  0            999 V2000
    3.8953    0.2481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1064    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247   -1.3598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    0.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7140    0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    0.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    1.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3215    0.6483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2384    1.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0612    1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    2.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7035    0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2840   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1412   -1.8643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2858   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614   -0.7487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -0.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4303   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9718    0.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 32 31  2  0  0  0  0
 31 30  1  0  0  0  0
 19 32  1  0  0  0  0
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 30 29  1  0  0  0  0
 30 17  2  0  0  0  0
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 28 29  1  0  0  0  0
 19 18  2  0  0  0  0
 22 23  1  0  0  0  0
 21 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 16  1  0  0  0  0
  6  5  2  0  0  0  0
  5  3  1  0  0  0  0
  3  4  1  0  0  0  0
 21 28  1  0  0  0  0
 28 16  2  0  0  0  0
 21 20  2  0  0  0  0
  8  6  1  0  0  0  0
 13 16  1  0  0  0  0
  3  2  2  0  0  0  0
 20 11  1  0  0  0  0
 13 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 11  1  0  0  0  0
  9 11  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  1  1  0  0  0  0
  9 10  2  0  0  0  0
M  END

><pIC50 value against TTDS00242>
5

><pIC50 value against TTDS00245>
5

$$$$

  SciTegic11161115462D

 26 29  0  0  0  0            999 V2000
   26.3121  -18.3478    0.0000 C   0  0
   26.3110  -19.1749    0.0000 C   0  0
   27.0253  -19.5877    0.0000 C   0  0
   27.7411  -19.1745    0.0000 C   0  0
   27.7384  -18.3444    0.0000 C   0  0
   27.0236  -17.9351    0.0000 C   0  0
   28.4515  -17.9295    0.0000 C   0  0  2  0  0  0
   29.1673  -18.3395    0.0000 C   0  0
   29.8807  -19.5720    0.0000 C   0  0
   30.5947  -19.1570    0.0000 C   0  0
   30.5892  -18.3278    0.0000 C   0  0
   29.8737  -17.9215    0.0000 C   0  0
   28.4487  -17.1045    0.0000 C   0  0
   29.1617  -16.6896    0.0000 C   0  0
   29.1589  -15.8646    0.0000 O   0  0
   29.8776  -17.0997    0.0000 N   0  0
   30.5906  -16.6848    0.0000 C   0  0
   31.3459  -17.0148    0.0000 N   0  0
   31.8959  -16.3999    0.0000 N   0  0
   31.4809  -15.6867    0.0000 C   0  0
   30.6746  -15.8611    0.0000 S   0  0
   28.2319  -16.3048    0.0000 C   0  0
   27.6482  -17.3127    0.0000 C   0  0
   25.5962  -19.5868    0.0000 O   0  0
   28.4562  -19.5859    0.0000 O   0  0
   29.1699  -19.1722    0.0000 C   0  0
 12  8  1  0
  6  1  1  0
  7 13  1  1
  1  2  2  0
 13 14  1  0
  7  5  1  0
 14 15  2  0
  3  4  2  0
 14 16  1  0
  7  8  1  0
 16 17  1  0
 17 18  2  0
  8 26  2  0
 26  9  1  0
  4  5  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 17  1  0
  9 10  2  0
 13 22  1  0
  2  3  1  0
 13 23  1  0
 10 11  1  0
  2 24  1  0
  5  6  2  0
  4 25  1  0
 11 12  2  0
 25 26  1  0
M  END

><pIC50 value against TTDS00242>
5.25963731050576

><pIC50 value against TTDS00245>
7.27572413039921

$$$$

  Mrv0541 04051115152D          

 23 26  0  0  0  0            999 V2000
    1.7486   -0.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607   -0.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    0.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    0.5475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    1.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4971    0.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272    0.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4047   -0.0334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2168    0.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1244   -0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -0.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -0.3238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9393    0.4521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5906    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -0.2970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5795   -1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2396   -1.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3677   -0.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
 11  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
 15  9  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  1  1  0  0  0
 11 20  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END

><pIC50 value against TTDS00242>
5

><pIC50 value against TTDS00245>
10

$$$$

          11280716012D 1   1.00000     0.00000     0

 73 81  0     1  0            999 V2000
    0.4750   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5917    3.3583    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6792   -2.6375    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1333   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -3.6875    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6458    2.6708    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2500    2.3208    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5667    2.6583    0.0000 C   0  0  2  0  0  0           0  0  0
    0.4750   -2.6375    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0375    2.3083    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6792   -3.3375    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.1333   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2500    1.6208    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.0208    3.7083    0.0000 C   0  0  2  0  0  0           0  0  0
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  2 14  1  0     0  0
  3 15  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  7 28  1  0     0  0
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 10  6  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13 27  1  0     0  0
 14 17  1  0     0  0
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 16  3  1  0     0  0
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 22 21  1  0     0  0
 16 23  1  6     0  0
 24 13  1  0     0  0
 25  8  1  0     0  0
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 29  5  1  0     0  0
 30  4  1  0     0  0
 31 25  1  0     0  0
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 33 23  3  0     0  0
  9 34  1  1     0  0
 35 29  1  0     0  0
 36 51  1  0     0  0
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 38 46  1  0     0  0
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 40 22  1  0     0  0
 41 38  1  0     0  0
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 46 45  2  0     0  0
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 49 36  2  0     0  0
 50 48  1  0     0  0
 51 30  1  0     0  0
 14 52  1  6     0  0
 18 53  1  6     0  0
 54 50  1  0     0  0
 16 55  1  1     0  0
  2 56  1  1     0  0
  3 57  1  1     0  0
  7 58  1  1     0  0
 59 37  1  0     0  0
 60 62  1  0     0  0
 61 21  1  0     0  0
 62 63  1  0     0  0
 63 41  1  0     0  0
 64 41  1  0     0  0
 48 65  1  6     0  0
  5 66  1  1     0  0
 11 67  1  6     0  0
 13 68  1  1     0  0
  6 69  1  6     0  0
 10 70  1  1     0  0
  8 71  1  6     0  0
 19 72  1  6     0  0
 48 73  1  1     0  0
 11  3  1  0     0  0
 12 35  1  0     0  0
 47 38  2  0     0  0
 16 39  1  0     0  0
 20 36  1  0     0  0
 13  7  1  0     0  0
 18 10  1  0     0  0
  8  2  1  0     0  0
 19 31  1  1     0  0
M  END

><pIC50 value against TTDS00242>
8.20760831050175

><pIC50 value against TTDS00245>
9.01772876696043

$$$$

          11280715172D 1   1.00000     0.00000     0

 28 32  0     0  0            999 V2000
    5.2792   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -5.7167    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5625   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5667   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9875   -6.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7000   -6.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -7.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -8.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8500   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -6.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -7.8000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6875   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2625   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9167   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7125   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7417   -4.2750    0.0000 Cl  0  0  0  0  0  0           0  0  0
    5.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -6.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -5.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -7.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -8.6250    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4292   -6.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -5.7167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  2  0     0  0
  4  2  1  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  5  2  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  9  1  0     0  0
 11  6  2  0     0  0
 12  8  1  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15  7  1  0     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18  6  1  0     0  0
 19 17  1  0     0  0
 20 13  1  0     0  0
 21  9  2  0     0  0
 22 10  2  0     0  0
 23 12  1  0     0  0
 24 12  1  0     0  0
 25 20  2  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
 28 27  2  0     0  0
 15 14  2  0     0  0
  4 10  1  0     0  0
 11 12  1  0     0  0
 28 22  1  0     0  0
 26 17  2  0     0  0
M  END

><pIC50 value against TTDS00242>
5.82973828460504

><pIC50 value against TTDS00245>
9.36653154442041

$$$$

          11280715272D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    3.6875   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6875   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -1.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2542   -2.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.5417   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.8292   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8292   -0.9042    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.1250    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -0.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125    0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  2  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7 11  1  0     0  0
  8  4  2  0     0  0
  9  8  1  0     0  0
 10  1  2  0     0  0
 11  6  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14  3  1  0     0  0
 15 10  1  0     0  0
 16  8  1  0     0  0
 17  7  2  0     0  0
 18 11  2  0     0  0
 19 15  2  0     0  0
 20 22  2  0     0  0
 21  5  1  0     0  0
 22 18  1  0     0  0
 23 20  1  0     0  0
 24 19  1  0     0  0
 25 13  1  0     0  0
 26 13  1  0     0  0
 27 15  1  0     0  0
 28 19  1  0     0  0
 29 24  1  0     0  0
 30 27  2  0     0  0
 31 30  1  0     0  0
  7  3  1  0     0  0
 14 16  2  0     0  0
 28 31  2  0     0  0
 17 20  1  0     0  0
 12 13  1  0     0  0
M  END

><pIC50 value against TTDS00242>
5.72468864545819

><pIC50 value against TTDS00245>
9.03151705144606

$$$$

  Mrv0541 04051115152D          

 29 33  0  0  0  0            999 V2000
    1.9245    0.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0969   -0.4345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3730   -0.5936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.0922   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1508    0.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.2115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4017   -1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5620   -1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8578   -1.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6539    0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648    0.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    0.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1840    0.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5497   -0.5405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9673   -0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6854    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567    2.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8429   -0.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758    1.6250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  6  4  1  0  0  0  0
  4 11  1  6  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  6  0  0  0
 23  5  1  0  0  0  0
  6 12  1  0  0  0  0
 24  7  1  6  0  0  0
 13  9  1  0  0  0  0
  9 26  1  6  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  2  0  0  0  0
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 16 17  1  0  0  0  0
 16 27  2  0  0  0  0
 16 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  1  0  0  0
M  END

><pIC50 value against TTDS00242>
5.24397278702656

><pIC50 value against TTDS00245>
6.39826585173989

$$$$

  CDK    9/16/09,10:2

 26 29  0  0  0  0  0  0  0  0999 V2000
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   12.8885  -24.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6010  -24.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5993  -23.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3122  -23.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3110  -24.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0256  -24.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7459  -24.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   15.0301  -22.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4544  -24.1625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4710  -21.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2975  -22.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760  -24.9866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3123  -22.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7073  -23.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5275  -23.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9378  -22.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5217  -21.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7028  -21.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643  -21.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9 14  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  1  0  0  0  0 
 13 14  1  0  0  0  0 
  1  2  2  0  0  0  0 
 10 15  1  6  0  0  0 
  5  9  1  0  0  0  0 
 12 16  1  1  0  0  0 
  6  7  1  0  0  0  0 
 12 17  1  0  0  0  0 
  7  8  1  0  0  0  0 
  2 18  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 19  1  1  0  0  0 
  9 10  1  0  0  0  0 
 19 20  1  0  0  0  0 
  5  4  2  0  0  0  0 
 17 21  2  0  0  0  0 
  4  1  1  0  0  0  0 
 21 22  1  0  0  0  0 
  5  6  1  0  0  0  0 
 22 23  2  0  0  0  0 
 23 24  1  0  0  0  0 
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 24 25  2  0  0  0  0 
 25 17  1  0  0  0  0 
  3  6  2  0  0  0  0 
 13 26  1  6  0  0  0 
M  END

><pIC50 value against TTDS00242>
5.46852108295775

><pIC50 value against TTDS00245>
6.1249387366083

$$$$

          11280715042D 1   1.00000     0.00000     0

 28 31  0     0  0            999 V2000
    8.3542   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542    0.3583    0.0000 C   0  0  3  0  0  0           0  0  0
    9.8000   -2.9542    0.0000 S   0  0  3  0  0  0           0  0  0
    7.6375    0.7708    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9250   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.6375   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6250   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9750   -2.9542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.3500   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0667    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7875   -0.4667    0.0000 Br  0  0  0  0  0  0           0  0  0
    9.8000   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2125   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.4917   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0625    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7792    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917    0.7708    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7750    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4 10  1  0     0  0
  5  3  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  8  2  0     0  0
 10  9  1  0     0  0
 11  2  1  0     0  0
 12  4  2  0     0  0
 13  4  2  0     0  0
 14  9  1  0     0  0
 15  6  2  0     0  0
 16  3  1  0     0  0
 17  8  1  0     0  0
 18  4  1  0     0  0
 19  7  2  0     0  0
 20 15  1  0     0  0
 21 19  1  0     0  0
 22 15  1  0     0  0
 23 16  1  0     0  0
 24 16  2  0     0  0
 25 20  1  0     0  0
 26 24  1  0     0  0
 27 23  2  0     0  0
 28 26  2  0     0  0
 11 14  2  0     0  0
  6  7  1  0     0  0
 22 21  2  0     0  0
 27 28  1  0     0  0
M  END

><pIC50 value against TTDS00242>
5.64187471472335

><pIC50 value against TTDS00245>
5

$$$$

          11280716012D 1   1.00000     0.00000     0

 73 81  0     1  0            999 V2000
    1.2000   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333    3.3708    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4167   -2.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5917   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
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   -1.7708    2.6750    0.0000 C   0  0  2  0  0  0           0  0  0
   -2.3833    2.3208    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.5458    2.6583    0.0000 C   0  0  2  0  0  0           0  0  0
    1.2000   -2.5792    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1583    2.3083    0.0000 C   0  0  2  0  0  0           0  0  0
    2.4167   -3.2792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5917   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
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   -2.3958    1.6083    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8042   -2.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    1.6000    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1000   -2.3542    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.7708    3.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1500    3.5833    0.0000 C   0  0  2  0  0  0           0  0  0
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   -0.6375   -4.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000    4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9958    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.9917    5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.6792   -1.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1542    4.3417    0.0000 C   0  0  1  0  0  0           0  0  0
   -1.2500   -4.6917    0.0000 O   0  0  0  0  0  0           0  0  0
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  9  1  1  0     0  0
 10 16  1  0     0  0
 11  5  1  0     0  0
 12  4  1  0     0  0
 13  2  1  0     0  0
 14 25  1  0     0  0
 15  9  1  0     0  0
 16 27  1  6     0  0
 17  3  1  0     0  0
 18  6  1  0     0  0
 19  2  1  0     0  0
 20 36  1  0     0  0
 21 12  2  0     0  0
 22 24  1  0     0  0
 17 23  1  6     0  0
 24 37  1  0     0  0
 25 16  1  0     0  0
 26  8  1  0     0  0
 27 20  1  0     0  0
 28  5  1  0     0  0
 29  7  1  0     0  0
 30  4  1  0     0  0
 31 26  1  0     0  0
 32 11  1  0     0  0
 33 23  3  0     0  0
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 35 28  1  0     0  0
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 45 39  2  0     0  0
 46 34  1  0     0  0
 47 34  2  0     0  0
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 49 47  1  0     0  0
 50 19  1  0     0  0
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 52 50  1  0     0  0
 53 30  1  0     0  0
 13 54  1  6     0  0
 55 52  1  0     0  0
 17 56  1  1     0  0
  2 57  1  1     0  0
  3 58  1  1     0  0
 59 60  1  0     0  0
 60 40  1  0     0  0
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 62 39  1  0     0  0
 63 60  1  0     0  0
 64 24  1  0     0  0
 50 65  1  6     0  0
 10 66  1  1     0  0
  8 67  1  6     0  0
  6 68  1  6     0  0
 19 69  1  6     0  0
 14 70  1  1     0  0
 50 71  1  1     0  0
  5 72  1  1     0  0
 11 73  1  6     0  0
 11  3  1  0     0  0
 12 35  1  0     0  0
 48 37  1  0     0  0
 17 41  1  0     0  0
 21 38  1  0     0  0
  6  7  1  0     0  0
 18 13  1  0     0  0
 19 31  1  1     0  0
 29 59  1  0     0  0
M  END

><pIC50 value against TTDS00242>
7.0268721464003

><pIC50 value against TTDS00245>
8.35654732351381

$$$$
