
  SciTegic12111209592D

 21 23  0  0  0  0            999 V2000
    5.4292   -5.5375    0.0000 N   0  0
    4.8167   -5.8917    0.0000 C   0  0
    5.4292   -6.9542    0.0000 S   0  0
    6.0417   -5.9000    0.0000 C   0  0
    4.8125   -6.6000    0.0000 C   0  0
    6.0417   -6.6042    0.0000 C   0  0
    4.2042   -5.5375    0.0000 C   0  0
    4.2000   -6.9417    0.0000 C   0  0
    5.4417   -4.8375    0.0000 C   0  0
    3.5917   -5.8792    0.0000 C   0  0
    4.8292   -4.4750    0.0000 C   0  0
    4.2167   -3.4042    0.0000 N   0  0
    3.5917   -6.5917    0.0000 C   0  0
    2.9875   -5.5250    0.0000 Cl  0  0
    6.6625   -5.5417    0.0000 C   0  0
    6.6542   -6.9667    0.0000 C   0  0
    4.8292   -3.7667    0.0000 C   0  0
    4.2250   -2.6917    0.0000 C   0  0
    3.6042   -3.7542    0.0000 C   0  0
    7.2750   -5.9042    0.0000 C   0  0
    7.2667   -6.6250    0.0000 C   0  0
  2  1  1  0
  3  6  1  0
  4  1  1  0
  5  2  1  0
  6  4  2  0
  7  2  2  0
  8  5  2  0
  9  1  1  0
 10  7  1  0
 11  9  1  0
 12 17  1  0
 13 10  2  0
 14 10  1  0
 15  4  1  0
 16  6  1  0
 17 11  1  0
 18 12  1  0
 19 12  1  0
 20 15  2  0
 21 20  1  0
  5  3  1  0
 16 21  2  0
  8 13  1  0
M  END

><pIC50 value against TTDS00027>
8.70730099695607

><pIC50 value against TTDR00007>
6.22184874961636

$$$$

          11280714502D 1   1.00000     0.00000     0

 45 49  0     1  0            999 V2000
    2.7042   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2917   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -3.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    1.3667   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -4.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -0.5292    0.0000 N   0  3  0  0  0  0           0  0  0
    1.8542   -2.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4792   -3.7292    0.0000 C   0  0  3  0  0  0           0  0  0
    0.8167   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.8042   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3917   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8792   -0.8667    0.0000 O   0  5  0  0  0  0           0  0  0
    3.0417    0.2958    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2417   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -4.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2917   -2.1917    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -2.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0542   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -3.3542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0333   -3.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042   -4.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -4.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2167   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9167   -5.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8917   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3417   -2.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5333   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -5.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -5.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7667   -6.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7667   -2.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  1  0     0  0
  4  6  2  0     0  0
  5  1  2  0     0  0
  6  5  1  0     0  0
  7 12  1  0     0  0
  3  8  1  1     0  0
  9 16  1  0     0  0
 10  2  2  0     0  0
 11  1  1  0     0  0
 12 13  1  0     0  0
 13  8  2  0     0  0
 14 30  1  0     0  0
 15 23  1  0     0  0
 16 24  1  0     0  0
 17  7  1  0     0  0
 18  7  2  0     0  0
 19  9  1  0     0  0
 20  9  1  0     0  0
 21 11  2  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 11  1  0     0  0
 26 10  1  0     0  0
 27  4  1  0     0  0
 28  5  1  0     0  0
 29  8  1  0     0  0
 30 31  1  0     0  0
 31 34  1  0     0  0
 32 33  1  0     0  0
 33 29  2  0     0  0
 34 25  1  0     0  0
 35 20  2  0     0  0
 36 20  1  0     0  0
 37 19  2  0     0  0
 38 19  1  0     0  0
 39 26  1  0     0  0
 40 37  1  0     0  0
 41 38  2  0     0  0
 42 35  1  0     0  0
 43 36  2  0     0  0
 44 43  1  0     0  0
 45 41  1  0     0  0
  4  2  1  0     0  0
 32 12  2  0     0  0
  9 15  1  0     0  0
 44 42  2  0     0  0
 45 40  2  0     0  0
M  CHG  2   7   1  17  -1
M  END

><pIC50 value against TTDS00027>
8.32790214206428

><pIC50 value against TTDR00007>
7.22184874961636

$$$$

  Mrv0541 04051115152D          

 25 28  0  0  0  0            999 V2000
    1.9765    0.6440    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9730   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5645   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -1.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -2.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -2.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105   -0.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6250    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9105    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    1.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1960    0.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  7  2  2  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
 20  8  1  0  0  0  0
  9  8  1  0  0  0  0
  8 15  1  0  0  0  0
 14  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 19 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21 20  1  0  0  0  0
 25 20  2  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END

><pIC50 value against TTDS00027>
5.13200248965505

><pIC50 value against TTDR00007>
5.88605664769316

$$$$

  SciTegic01161211212D

 31 35  0  0  0  0            999 V2000
   13.8223    1.5823    0.0000 C   0  0
   13.8211    0.7555    0.0000 C   0  0
   14.5355    0.3429    0.0000 C   0  0
   14.5337    1.9947    0.0000 C   0  0
   15.2485    1.5859    0.0000 C   0  0
   15.2534    0.7555    0.0000 C   0  0
   16.0448    0.5038    0.0000 N   0  0
   16.5290    1.1782    0.0000 C   0  0
   16.0365    1.8466    0.0000 C   0  0
   16.4485    2.5607    0.0000 C   0  0
   17.2706    2.5608    0.0000 C   0  0
   17.6825    3.2708    0.0000 C   0  0
   17.2736    3.9871    0.0000 N   0  0
   16.4482    3.9888    0.0000 C   0  0
   16.0317    3.2743    0.0000 C   0  0
   16.4529   -0.2126    0.0000 C   0  0
   16.0348   -0.9242    0.0000 C   0  0
   16.4422   -1.6401    0.0000 C   0  0
   17.2675   -1.6453    0.0000 C   0  0
   17.6837   -0.9287    0.0000 C   0  0
   17.2739   -0.2158    0.0000 C   0  0
   17.6766   -2.3611    0.0000 F   0  0
   17.6883    4.7021    0.0000 C   0  0
   18.5128    4.7050    0.0000 C   0  0
   18.9274    5.4165    0.0000 N   0  0
   19.7443    5.4924    0.0000 C   0  0
   19.9186    6.3021    0.0000 N   0  0
   19.2060    6.7201    0.0000 C   0  0
   18.5915    6.1705    0.0000 C   0  0
   20.2936    4.8830    0.0000 O   0  0
   13.1082    1.9943    0.0000 Cl  0  0
 13 14  1  0
 14 15  1  0
  5  4  2  0
  7 16  1  0
  6  7  1  0
 16 17  2  0
  7  8  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
  9  5  1  0
 19 20  1  0
  4  1  1  0
 20 21  2  0
 21 16  1  0
  9 10  1  0
 19 22  1  0
 10 11  1  0
 13 23  1  0
  5  6  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
 10 15  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 25  1  0
 11 12  1  0
 26 30  2  0
 12 13  1  0
  1 31  1  0
M  END

><pIC50 value against TTDS00027>
8.74472749489669

><pIC50 value against TTDR00007>
5.18708664335715

$$$$

  SciTegic01161211222D

 34 38  0  0  0  0            999 V2000
   -4.2045    0.9625    0.0000 C   0  0
   -4.2057    0.1350    0.0000 C   0  0
   -3.4882   -0.2780    0.0000 C   0  0
   -3.4902    1.3753    0.0000 C   0  0
   -2.7766    0.9666    0.0000 C   0  0
   -2.7763    0.1399    0.0000 C   0  0
   -1.9896   -0.1178    0.0000 N   0  0
   -1.5058    0.5537    0.0000 C   0  0
   -1.9908    1.2194    0.0000 N   0  0
   -1.5842    1.9354    0.0000 C   0  0
   -0.7592    1.9421    0.0000 C   0  0
   -0.3434    1.2259    0.0000 C   0  0
    0.4807    1.2323    0.0000 C   0  0
    0.8882    1.9490    0.0000 C   0  0
    0.4650    2.6653    0.0000 C   0  0
   -0.3576    2.6550    0.0000 C   0  0
    1.7131    1.9569    0.0000 F   0  0
   -0.6808    0.5545    0.0000 N   0  0
   -0.2675   -0.1621    0.0000 C   0  0
   -0.6814   -0.8761    0.0000 C   0  0
   -0.2720   -1.5905    0.0000 C   0  0
    0.5533   -1.5943    0.0000 N   0  0
    0.9676   -0.8769    0.0000 C   0  0
    0.5564   -0.1603    0.0000 C   0  0
    0.9636   -2.3082    0.0000 C   0  0
    1.7886   -2.3107    0.0000 C   0  0
    2.1989   -3.0246    0.0000 C   0  0
    1.7840   -3.7369    0.0000 C   0  0
    2.1935   -4.4502    0.0000 C   0  0
    3.0195   -4.4533    0.0000 C   0  0
    3.4341   -3.7364    0.0000 C   0  0
    3.0219   -3.0218    0.0000 C   0  0
    3.4308   -5.1712    0.0000 O   0  0
    4.2558   -5.1725    0.0000 C   0  0
 16 11  1  0
  6  7  1  0
 14 17  1  0
  7  8  2  0
  8 18  1  0
  8  9  1  0
 18 19  1  0
 19 20  1  0
  9  5  1  0
  4  1  1  0
  9 10  1  0
  5  6  1  0
 10 11  1  0
 19 24  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 11 12  2  0
 25 26  1  0
  2  3  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  3  6  2  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
  1  2  2  0
 30 31  1  0
 14 15  1  0
 31 32  2  0
 32 27  1  0
  5  4  2  0
 30 33  1  0
 15 16  2  0
 33 34  1  0
M  END

><pIC50 value against TTDS00027>
6.42250820016277

><pIC50 value against TTDR00007>
6.52287874528034

$$$$

  CDK    6/4/10,11:41

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.1292   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667   -7.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9792   -8.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2667   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458   -6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8417   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -5.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2583   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5458   -8.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5458   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8333   -8.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8458   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -5.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2667   -6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5417   -5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1208   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1208   -6.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6958   -7.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6917   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5667   -9.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3958   -7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4083   -7.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -5.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4083   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917   -6.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333   -7.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9708   -5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167   -7.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792   -7.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6958   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8833   -7.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792   -4.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 15  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4 10  2  0  0  0  0 
  5  1  1  0  0  0  0 
  6 18  1  0  0  0  0 
  7  1  1  0  0  0  0 
  8  1  1  0  0  0  0 
  9 11  2  0  0  0  0 
 10 12  1  0  0  0  0 
 11  6  1  0  0  0  0 
 12  6  2  0  0  0  0 
 13  5  1  0  0  0  0 
 14  5  1  0  0  0  0 
 15 14  1  0  0  0  0 
 16 13  1  0  0  0  0 
 17  1  1  0  0  0  0 
 18 25  1  0  0  0  0 
 19  2  1  0  0  0  0 
 20 18  1  0  0  0  0 
 21 19  1  0  0  0  0 
 22  3  1  0  0  0  0 
 23  3  1  0  0  0  0 
 24  3  1  0  0  0  0 
 25 21  1  0  0  0  0 
 26  8  1  0  0  0  0 
 27  8  2  0  0  0  0 
 28  7  2  0  0  0  0 
 29  7  1  0  0  0  0 
 30 26  2  0  0  0  0 
 31 29  2  0  0  0  0 
 32 28  1  0  0  0  0 
 33 27  1  0  0  0  0 
 34 31  1  0  0  0  0 
 35 33  2  0  0  0  0 
 16  2  1  0  0  0  0 
 30 35  1  0  0  0  0 
 32 34  2  0  0  0  0 
  9  4  1  0  0  0  0 
M  END

><pIC50 value against TTDS00027>
5.63078414258986

><pIC50 value against TTDR00007>
5.95860731484178

$$$$

  SciTegic12111210002D

 25 27  0  0  0  0            999 V2000
   -0.7750    0.0083    0.0000 C   0  0
   -0.7750   -0.7000    0.0000 C   0  0
    0.4625    1.4208    0.0000 N   0  0
    1.4042    2.0917    0.0000 N   0  0
   -0.1583    0.3708    0.0000 C   0  0
    2.3125    0.3583    0.0000 C   0  0
    1.6792    0.0083    0.0000 C   0  0
    0.6875    2.1000    0.0000 C   0  0
   -1.4000   -1.0542    0.0000 C   0  0
   -1.3958    0.3750    0.0000 C   0  0
    2.9250   -0.0042    0.0000 C   0  0
   -0.1500    1.0875    0.0000 C   0  0
    0.4500    0.0083    0.0000 O   0  0
    1.6125    1.4125    0.0000 C   0  0
    1.0375    1.0083    0.0000 C   0  0
    1.0667    0.3625    0.0000 C   0  0
    1.6792   -0.7167    0.0000 C   0  0
   -2.0125   -0.6917    0.0000 C   0  0
    2.9167   -0.7167    0.0000 C   0  0
   -0.1583   -1.0625    0.0000 Cl  0  0
    2.3167    1.0708    0.0000 Cl  0  0
   -2.0083    0.0208    0.0000 C   0  0
    2.3000   -1.0667    0.0000 C   0  0
   -2.6333   -1.0417    0.0000 Cl  0  0
    3.5375   -1.0750    0.0000 Cl  0  0
  2  1  1  0
  3 12  1  0
  4  8  2  0
  5  1  1  0
  6  7  1  0
  7 16  1  0
  8  3  1  0
  9  2  2  0
 10  1  2  0
 11  6  2  0
 12  5  1  0
 13  5  1  0
 14 15  2  0
 15  3  1  0
 16 13  1  0
 17  7  2  0
 18 22  2  0
 19 23  2  0
 20  2  1  0
 21  6  1  0
 22 10  1  0
 23 17  1  0
 24 18  1  0
 25 19  1  0
 18  9  1  0
  4 14  1  0
 19 11  1  0
M  END

><pIC50 value against TTDS00027>
5.82477819965695

><pIC50 value against TTDR00007>
5.69897000433602

$$$$

  SciTegic12101212172D

 26 28  0  0  0  0            999 V2000
   -5.4257  -14.1292    0.0000 C   0  0
   -3.9912  -14.9406    0.0000 N   0  0
   -5.4208  -14.9455    0.0000 C   0  0
   -4.7012  -13.6994    0.0000 C   0  0
   -6.1453  -13.7139    0.0000 C   0  0
   -1.1369  -14.9310    0.0000 C   0  0
   -0.4269  -15.3367    0.0000 C   0  0
   -1.1465  -14.1002    0.0000 O   0  0
   -4.0009  -14.1147    0.0000 C   0  0
   -4.6964  -15.3559    0.0000 C   0  0
   -6.8601  -14.1196    0.0000 C   0  0
   -6.1453  -12.8880    0.0000 C   0  0
   -0.4269  -16.1626    0.0000 C   0  0
    0.2735  -14.9261    0.0000 C   0  0
   -5.4353  -13.3033    0.0000 O   0  0
    1.0076  -16.1481    0.0000 C   0  0
   -7.5652  -12.8831    0.0000 C   0  0
    0.2831  -16.5828    0.0000 C   0  0
    0.9979  -15.3367    0.0000 C   0  0
   -6.8553  -12.4726    0.0000 C   0  0
   -7.5701  -13.7139    0.0000 C   0  0
    1.7320  -16.5489    0.0000 F   0  0
   -8.2946  -12.4678    0.0000 Cl  0  0
   -3.2668  -15.3512    0.0000 C   0  0
   -2.5664  -14.9310    0.0000 C   0  0
   -1.8468  -15.3367    0.0000 C   0  0
  2  9  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6 26  1  0
  7  6  1  0
  8  6  2  0
  9  4  1  0
 10  3  1  0
 11  5  1  0
 12  5  2  0
 13  7  2  0
 14  7  1  0
 15  1  1  0
 16 19  1  0
 17 20  2  0
 18 13  1  0
 19 14  2  0
 20 12  1  0
 21 11  2  0
 22 16  1  0
 23 17  1  0
 24  2  1  0
 25 24  1  0
 26 25  1  0
 10  2  1  0
 21 17  1  0
 18 16  2  0
M  END

><pIC50 value against TTDS00027>
8.24412514432751

><pIC50 value against TTDR00007>
6.69897000433602

$$$$

  SciTegic12111209592D

 28 30  0  0  0  0            999 V2000
   -3.1458  -13.6542    0.0000 C   0  0
   -3.7750  -13.3125    0.0000 C   0  0
   -2.5458  -13.3042    0.0000 C   0  0
   -3.1458  -14.3667    0.0000 C   0  0
   -3.7750  -12.5917    0.0000 C   0  0
   -1.9208  -13.6500    0.0000 C   0  0
   -2.5458  -12.5917    0.0000 C   0  0
    1.1417  -12.5792    0.0000 N   0  0
   -1.3208  -12.5917    0.0000 C   0  0
   -1.3083  -13.3042    0.0000 C   0  0
   -1.9250  -12.2375    0.0000 C   0  0
   -4.3750  -13.6667    0.0000 C   0  0
   -0.7083  -12.2375    0.0000 O   0  0
   -0.0875  -12.5792    0.0000 C   0  0
    0.5167  -12.2167    0.0000 C   0  0
   -3.7625  -14.7292    0.0000 C   0  0
   -4.3958  -12.2417    0.0000 C   0  0
   -3.1583  -12.2375    0.0000 C   0  0
   -2.5333  -14.7250    0.0000 C   0  0
    1.1500  -13.2792    0.0000 C   0  0
    1.7500  -12.2083    0.0000 C   0  0
   -5.0083  -13.3417    0.0000 C   0  0
   -3.7583  -15.4417    0.0000 C   0  0
   -4.3833  -11.5542    0.0000 C   0  0
   -3.1500  -11.5500    0.0000 C   0  0
   -2.5250  -15.4375    0.0000 C   0  0
   -3.1500  -15.7917    0.0000 C   0  0
   -3.7833  -11.1917    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  3  2  0
  7  3  1  0
  8 15  1  0
  9 11  1  0
 10  6  1  0
 11  7  2  0
 12  2  1  0
 13  9  1  0
 14 13  1  0
 15 14  1  0
 16  4  2  0
 17  5  1  0
 18  5  2  0
 19  4  1  0
 20  8  1  0
 21  8  1  0
 22 12  1  0
 23 16  1  0
 24 17  2  0
 25 18  1  0
 26 19  2  0
 27 26  1  0
 28 25  2  0
  9 10  2  0
 27 23  2  0
 28 24  1  0
M  END

><pIC50 value against TTDS00027>
5.61101121487529

><pIC50 value against TTDR00007>
7

$$$$

          11280715062D 1   1.00000     0.00000     0

 35 38  0     0  0            999 V2000
    1.3292   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4167    0.2458    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8542   -0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5750    1.4250    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0542    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -0.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5292    1.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125    1.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -0.3500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3750    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4125   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4542    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750    0.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0917    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -0.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8542    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8167    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292    1.4583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2 18  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5 12  2  0     0  0
  6 22  1  0     0  0
  7  6  1  0     0  0
  8  1  1  0     0  0
  9  1  1  0     0  0
 10  6  2  0     0  0
 11 13  2  0     0  0
 12 14  1  0     0  0
 13  7  1  0     0  0
 14  7  2  0     0  0
 15  3  1  0     0  0
 16 15  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 16  1  0     0  0
 20  2  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23  4  1  0     0  0
 24  4  1  0     0  0
 25  4  1  0     0  0
 26  8  2  0     0  0
 27  9  2  0     0  0
 28  8  1  0     0  0
 29  9  1  0     0  0
 30 26  1  0     0  0
 31 29  2  0     0  0
 32 27  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 31  1  0     0  0
 32 35  2  0     0  0
 30 34  2  0     0  0
  2 19  1  0     0  0
 11  5  1  0     0  0
M  END

><pIC50 value against TTDS00027>
6.73754891026957

><pIC50 value against TTDR00007>
5.82390874094432

$$$$
