
          11280715082D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -1.7833    3.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4333    3.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1458    4.5417    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0958    3.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208    4.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2250    3.5583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8125    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.8708    4.0667    0.0000 S   0  0  0  0  0  0           0  0  0
   -3.5083    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208    3.4458    0.0000 O   0  0  0  0  0  0           0  0  0
   -4.5583    3.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.3333    2.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0792    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    1.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167    0.3333    0.0000 O   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  4  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 17  1  0     0  0
 15 13  2  0     0  0
 16 13  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
  5  3  1  0     0  0
 18 14  2  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.45593195564972

><pIC50 value against TTDC00178>
5.45593195564972

$$$$

          11280715142D 1   1.00000     0.00000     0

 36 43  0     1  0            999 V2000
    2.6750   -4.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    2.5750   -3.5417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5125   -3.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.9250   -5.2167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.1125   -2.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -4.4292    0.0000 C   0  0  2  0  0  0           0  0  0
    3.9417   -2.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3417   -2.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9042   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7500   -5.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0875   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8792   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -0.2042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -6.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -5.6250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250   -0.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1917   -6.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9542   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -6.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0750   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6167   -7.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4000   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5542   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6625   -2.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7167   -4.8417    0.0000 H   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  6  3  1  1     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  7  2  0     0  0
 10  5  2  0     0  0
 11 13  2  0     0  0
 12  4  1  0     0  0
 13 10  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 15  2  0     0  0
 17 14  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  1     0  0
 21 13  1  0     0  0
  4 22  1  6     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 16  1  0     0  0
 30 17  1  0     0  0
 31 26  1  0     0  0
 32 27  2  0     0  0
 33 34  1  0     0  0
 34 28  2  0     0  0
 35 32  1  0     0  0
  6 36  1  6     0  0
 12  6  1  0     0  0
 10 17  1  0     0  0
  7  3  1  0     0  0
  9 16  1  0     0  0
 30 35  2  0     0  0
  9 11  1  0     0  0
 18 19  1  0     0  0
 33 29  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.94309514866353

><pIC50 value against TTDC00178>
6.94309514866353

$$$$

          11280714542D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    6.0542   -3.1542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1250   -3.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7417   -3.8542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5000   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6792   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5125   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0750   -3.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2750   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.9917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.4417   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125    0.1583    0.0000 N   0  0  0  0  0  0           0  0  0
    6.8167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3750   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7375   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -4.6417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.6625   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6625   -0.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5542   -0.0792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4792   -5.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6250   -3.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4042   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625   -5.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2417   -2.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1625   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -4.8542    0.0000 H   0  0  0  0  0  0           0  0  0
    6.4375   -4.3167    0.0000 H   0  0  0  0  0  0           0  0  0
    3.9125   -4.6542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  2  0     0  0
  6 10  2  0     0  0
  7  6  1  0     0  0
  8  3  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11  8  1  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14 13  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17  9  1  0     0  0
 18 15  2  0     0  0
 19  3  1  0     0  0
 20 19  1  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 19 23  1  1     0  0
 24 15  1  0     0  0
 25 16  1  0     0  0
 26 17  1  0     0  0
 27 18  1  0     0  0
 28 23  1  0     0  0
 29 24  2  0     0  0
 30 29  1  0     0  0
 31 26  2  0     0  0
 32 25  2  0     0  0
 19 33  1  6     0  0
  3 34  1  6     0  0
 11 35  1  6     0  0
 18 10  1  0     0  0
  7  9  2  0     0  0
 11 20  1  0     0  0
  2 11  1  0     0  0
 30 27  2  0     0  0
 16 17  2  0     0  0
 14 12  1  0     0  0
 31 32  1  0     0  0
M  END

><pIC50 value against TTDC00182>
8.76955107862173

><pIC50 value against TTDC00178>
8.76955107862173

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -0.8583    3.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    4.8542    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708    4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    4.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875    2.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000    3.8583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    4.3667    0.0000 S   0  0  0  0  0  0           0  0  0
    0.2292    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    2.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    3.0875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    1.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    3.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6333    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    3.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917    0.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6417    0.6333    0.0000 O   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  4  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9 13  1  0     0  0
 10  6  1  0     0  0
 11 17  1  0     0  0
 12  7  2  0     0  0
 13 10  2  0     0  0
 14  4  2  0     0  0
 15  8  1  0     0  0
 16 12  1  0     0  0
 17 18  2  0     0  0
 18 10  1  0     0  0
 19  9  1  0     0  0
 20 11  1  0     0  0
  5  3  1  0     0  0
 15 16  2  0     0  0
  9 11  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.45593195564972

><pIC50 value against TTDC00178>
5.45593195564972

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    0.5375    0.7833    0.0000 N   0  0  3  0  0  0           0  0  0
    1.4667    1.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542    1.5833    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9542    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2667    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7500   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3625    2.8208    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6792    1.0708    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.2833    0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1000    2.0875    0.0000 C   0  0  3  0  0  0           0  0  0
    0.3667   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9625   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9917    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4917    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6625    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3083   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -5.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8958   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1708   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208   -0.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9625   -6.4375    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  1  1  0     0  0
  5  2  1  0     0  0
  6  4  2  0     0  0
  7  2  2  0     0  0
  8  6  1  0     0  0
  9  8  1  0     0  0
 10  1  1  0     0  0
  3 11  1  1     0  0
 12  4  1  0     0  0
 13  6  1  0     0  0
 14 15  1  0     0  0
  9 15  1  6     0  0
 16 11  1  0     0  0
 17 11  1  0     0  0
 18 10  1  0     0  0
 19 20  1  0     0  0
 20 25  1  0     0  0
 21 26  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 18  1  0     0  0
 27 12  2  0     0  0
 28 27  1  0     0  0
 29 19  1  0     0  0
 13 28  2  0     0  0
  5  9  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.33913452199613

><pIC50 value against TTDC00178>
6.44611697335613

$$$$

          11280715082D 1   1.00000     0.00000     0

 18 20  0     0  0            999 V2000
    1.2667    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042    2.8083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6167    2.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542    1.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7292    2.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2375    0.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9375    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000    0.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.1750    1.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292    1.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9917   -0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7625    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1625    0.7833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5583    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7583    1.3583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  7  2  0     0  0
 12  8  1  0     0  0
 13 11  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 15  2  0     0  0
 17 14  1  0     0  0
 18 16  1  0     0  0
  5  2  1  0     0  0
 13 12  2  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.04575749056067

><pIC50 value against TTDC00178>
6.04575749056067

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    7.4375   -2.4667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 15  2  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 12  2  0     0  0
  1 23  1  6     0  0
 24 17  1  0     0  0
 21 25  1  1     0  0
 16 26  1  1     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
 17 38  1  6     0  0
  7 20  1  0     0  0
 18 10  1  0     0  0
  3  5  1  0     0  0
  9  8  2  0     0  0
  9 19  1  0     0  0
 34 29  2  0     0  0
 13 12  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.59345981956605

><pIC50 value against TTDC00178>
6.59345981956605

$$$$

          11280715092D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -1.0708    1.6125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7208    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4375    2.8958    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3875    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6125    2.8708    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5208    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1625    2.4083    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.8000    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3875    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8500    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.6250    1.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4708    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4250   -1.3250    0.0000 F   0  0  0  0  0  0           0  0  0
    0.2917    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6208   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0167   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    0.0208    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  4  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 18  2  0     0  0
 15 14  1  0     0  0
 16 13  1  0     0  0
 17 13  2  0     0  0
 18 17  1  0     0  0
 19 16  2  0     0  0
  5  3  1  0     0  0
 19 14  1  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.05551732784983

><pIC50 value against TTDC00178>
5.05551732784983

$$$$

          11280715562D 1   1.00000     0.00000     0

 87 98  0     1  0            999 V2000
    8.2417   -6.1917    0.0000 C   0  0  3  0  0  0           0  0  0
    4.3875   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9250   -4.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9250   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5042   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3167   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.4917   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -8.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3292   -9.3417    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.2417   -5.2292    0.0000 C   0  0  3  0  0  0           0  0  0
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   10.9167   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.3167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5292   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.2167   -7.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1292   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.7167  -10.3875    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.9167   -8.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -7.6000    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3292   -7.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -8.6667    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8292  -10.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7917   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.5167   -2.6917    0.0000 O   0  0  0  0  0  0           0  0  0
   10.9250   -2.7042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.5292   -3.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -9.3292    0.0000 O   0  0  0  0  0  0           0  0  0
   12.7250   -7.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1250   -8.6417    0.0000 O   0  0  0  0  0  0           0  0  0
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   12.7292   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1292   -7.2500    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.4542   -0.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7417    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
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   11.5167   -9.3542    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.3667   -4.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4542   -5.8750    0.0000 O   0  0  0  0  0  0           0  0  0
 16  2  1  1     0  0
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 10 18  2  0     0  0
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 13  1  1  0     0  0
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 17  1  1  0     0  0
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 20  1  1  0     0  0
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 22 43  1  0     0  0
 23  5  1  0     0  0
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 27  6  2  0     0  0
 28  7  1  0     0  0
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 33  5  1  0     0  0
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 35  9  2  0     0  0
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 38  2  1  0     0  0
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 58 57  1  0     0  0
 59 39  1  0     0  0
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 61 14  2  0     0  0
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 63 30  2  0     0  0
 64 67  1  0     0  0
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 66 54  1  0     0  0
 67 66  2  0     0  0
 68 28  1  0     0  0
 69 29  1  0     0  0
 70 26  1  0     0  0
 71 27  1  0     0  0
 72 36  1  0     0  0
 73 35  1  0     0  0
 74 34  1  0     0  0
 75 32  1  0     0  0
 76 31  1  0     0  0
 77 42  1  0     0  0
 78 40  1  0     0  0
 79 41  1  0     0  0
 80 38  1  0     0  0
 81 48  1  0     0  0
 82 50  1  0     0  0
 83 52  1  0     0  0
 84 51  1  0     0  0
 56 85  1  1     0  0
 86 58  1  0     0  0
 87 64  1  0     0  0
 12  4  1  0     0  0
  4  8  2  0     0  0
 19  9  1  0     0  0
 26 32  2  0     0  0
 31 27  1  0     0  0
 11 22  1  0     0  0
 23 48  2  0     0  0
 40 51  2  0     0  0
 34 42  2  0     0  0
 56 49  1  0     0  0
 52 41  2  0     0  0
 64 58  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.15490195998574

><pIC50 value against TTDC00178>
5.15490195998574

$$$$

          11280715142D 1   1.00000     0.00000     0

 55 63  0     0  0            999 V2000
    5.2875   -4.3500    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7250   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3625   -3.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  9  1  0     0  0
 31 29  2  0     0  0
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 54 55  1  0     0  0
 18  8  1  0     0  0
 14  7  1  0     0  0
 16 13  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.44369749923271

><pIC50 value against TTDC00178>
6.44369749923271

$$$$

          11280715562D 1   1.00000     0.00000     0

 85 97  0     1  0            999 V2000
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 65 58  2  0     0  0
 46 53  1  0     0  0
 37 42  2  0     0  0
 51 41  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          11280715262D 1   1.00000     0.00000     0

 37 44  0     1  0            999 V2000
    6.7167   -5.0500    0.0000 C   0  0  2  0  0  0           0  0  0
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 34 29  2  0     0  0
 14 12  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
8.04575749056067

><pIC50 value against TTDC00178>
8.04575749056067

$$$$

          11280715572D 1   1.00000     0.00000     0

134149  0     0  0            999 V2000
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 58 46  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.30102999566398

><pIC50 value against TTDC00178>
5.30102999566398

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
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    2.2375   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.4292   -3.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2292   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7958   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5833   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
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  8  5  1  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  1  1  0     0  0
  4 12  1  1     0  0
 13  3  1  0     0  0
 14 16  1  0     0  0
 15 13  2  0     0  0
  9 16  1  6     0  0
 17 15  1  0     0  0
 18 10  1  0     0  0
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 20 12  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
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 25 24  1  0     0  0
 26 25  1  0     0  0
 27 21  1  0     0  0
 28 27  1  0     0  0
 29 22  1  0     0  0
  9  8  1  0     0  0
 10 17  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.06048074738138

><pIC50 value against TTDC00178>
6.77728352885242

$$$$

          11280715572D 1   1.00000     0.00000     0

 96107  0     1  0            999 V2000
    3.5792   -2.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -1.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7542   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -6.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -2.5042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.1625    1.5708    0.0000 C   0  0  2  0  0  0           0  0  0
    4.5917   -2.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6667    1.8708    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2667   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -1.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6542    1.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7750   -5.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1792    2.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6625    2.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.6125    0.0000 C   0  0  2  0  0  0           0  0  0
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 19  4  1  0     0  0
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 65 61  2  0     0  0
 36 44  2  0     0  0
 64 60  2  0     0  0
 35 46  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.69897000433602

><pIC50 value against TTDC00178>
5.69897000433602

$$$$

          11280715372D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.1417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5792    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.1125   -1.0167    0.0000 S   0  0  0  0  0  0           0  0  0
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    1.6542   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
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  2  3  1  0     0  0
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 10  3  1  0     0  0
 11  5  1  0     0  0
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 13  8  2  0     0  0
 14 23  1  0     0  0
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 16  4  1  0     0  0
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 18  7  2  0     0  0
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 22  5  1  0     0  0
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 15 17  2  0     0  0
 32 33  2  0     0  0
  7  9  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.52287874528034

><pIC50 value against TTDC00178>
6.52287874528034

$$$$

          11280714512D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    6.1792   -2.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.7417   -2.5292    0.0000 C   0  0  1  0  0  0           0  0  0
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   10.5667   -2.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
    9.1417   -2.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    6.5917   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167   -0.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6042   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5 12  2  0     0  0
  6  2  1  0     0  0
  7  3  1  0     0  0
  8  5  1  0     0  0
  9  2  2  0     0  0
 10  3  2  0     0  0
  6 11  1  6     0  0
 12 21  1  0     0  0
 13  5  1  0     0  0
 14  1  1  0     0  0
 15  6  1  0     0  0
 16 11  1  0     0  0
  4 17  1  1     0  0
 18 22  1  0     0  0
 19  7  1  0     0  0
 20 14  1  0     0  0
 21 26  1  0     0  0
 22 19  1  0     0  0
 23 16  2  0     0  0
 24 16  1  0     0  0
 19 25  1  6     0  0
 26 25  1  0     0  0
 27 24  2  0     0  0
 28 23  1  0     0  0
 29 27  1  0     0  0
 17 20  1  0     0  0
 28 29  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.55129368009492

><pIC50 value against TTDC00178>
6.55129368009492

$$$$

          11280715092D 1   1.00000     0.00000     0

 36 43  0     1  0            999 V2000
   -0.2375   -0.2375    0.0000 C   0  0  2  0  0  0           0  0  0
    0.1042    0.5750    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8333    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.4583    1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500    0.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.6583   -0.2375    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.6958    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.6208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4625    2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2375   -1.0625    0.0000 C   0  0  2  0  0  0           0  0  0
    0.7667    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -1.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5333    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8708    3.8833    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.9500   -1.4667    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.2083    3.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3333    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1583    2.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3208    3.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9500   -2.2917    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9125    1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9958    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292    2.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5833    2.3583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792    1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1875    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14 10  2  0     0  0
 15  1  1  0     0  0
 16 13  2  0     0  0
 17 20  1  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
 20 15  1  0     0  0
 21 12  1  0     0  0
 22 10  1  0     0  0
 23 14  1  0     0  0
 24 18  2  0     0  0
  1 25  1  6     0  0
 20 26  1  1     0  0
 15 27  1  1     0  0
 28 29  1  0     0  0
 29 22  2  0     0  0
 30 13  1  0     0  0
 31 16  1  0     0  0
 32 28  1  0     0  0
 33 26  1  0     0  0
 34 27  1  0     0  0
 35 30  2  0     0  0
 36 35  1  0     0  0
  7 17  1  0     0  0
 16  9  1  0     0  0
  3  5  1  0     0  0
  8 14  1  0     0  0
 36 31  2  0     0  0
 11  8  2  0     0  0
 19 18  1  0     0  0
 28 23  2  0     0  0
M  END

><pIC50 value against TTDC00182>
8.65757731917779

><pIC50 value against TTDC00178>
8.65757731917779

$$$$

          11280715152D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    2.7292    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5125    1.0708    0.0000 N   0  0  3  0  0  0           0  0  0
    2.0625    0.0083    0.0000 N   0  0  3  0  0  0           0  0  0
    2.4750    2.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500    2.1083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1792    1.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917   -0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4750   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8417    1.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    1.0708    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9542    2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5875   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -0.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0917   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0292   -0.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2917   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -1.1417    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  2  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  5  1  0     0  0
  8  3  1  0     0  0
  9  4  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  9  2  0     0  0
 13  8  2  0     0  0
 14 11  2  0     0  0
 15 10  2  0     0  0
 16  6  2  0     0  0
 17  5  2  0     0  0
 18 11  1  0     0  0
 19 10  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 19  2  0     0  0
 23 18  2  0     0  0
 24 23  1  0     0  0
 25 22  1  0     0  0
  7  6  1  0     0  0
 15 13  1  0     0  0
 14 12  1  0     0  0
 25 20  2  0     0  0
 24 21  2  0     0  0
M  END

><pIC50 value against TTDC00182>
8

><pIC50 value against TTDC00178>
8

$$$$

          11280714542D 1   1.00000     0.00000     0

 68 76  0     1  0            999 V2000
    5.5542   -3.4792    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5875   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -2.3417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.3042   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4042   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7250   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3917   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -6.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -7.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3042   -1.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2167   -2.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5500   -4.6167    0.0000 C   0  0  3  0  0  0           0  0  0
    1.6417   -5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -1.9292    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5667   -2.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6375   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5625   -1.1750    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6417   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4667   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0167    0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000    0.6458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1542   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -7.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167   -5.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6375   -5.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -5.7500    0.0000 C   0  0  3  0  0  0           0  0  0
    0.2042   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1417   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -7.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7125   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6375   -8.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4250   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -8.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4042   -6.8792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5417   -6.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5542   -2.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6792   -2.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5292   -5.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4750   -4.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7000   -8.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8792    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7250    0.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4375    0.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8667   -2.2292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -6.3667    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4958   -7.1875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8500   -4.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3042    1.4708    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8625   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9750   -0.1542    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5083   -8.8292    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4875   -4.7250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.8542   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292   -3.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9167   -9.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.4250   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3917   -1.1667    0.0000 H   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 13  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 14  1  1  0     0  0
 15 23  1  0     0  0
 16 27  1  0     0  0
 17  3  1  0     0  0
 18  1  1  0     0  0
 19 38  1  0     0  0
 20  2  2  0     0  0
 21  3  1  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24  6  1  0     0  0
 25  8  2  0     0  0
 26  7  1  0     0  0
 27 33  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 11  2  0     0  0
 31 10  1  0     0  0
 32  9  2  0     0  0
 33 34  1  0     0  0
 34 14  1  0     0  0
 35 30  1  0     0  0
 36 44  1  0     0  0
 37 32  1  0     0  0
 38 45  1  0     0  0
 39 16  2  0     0  0
 40 15  1  0     0  0
 41 19  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 44 40  2  0     0  0
 45 46  1  0     0  0
 46 34  1  0     0  0
 47 13  2  0     0  0
 48 12  2  0     0  0
 49 23  2  0     0  0
 50 27  2  0     0  0
 51 38  2  0     0  0
 52 20  1  0     0  0
 53 24  1  0     0  0
 54 25  1  0     0  0
 55 26  1  0     0  0
 56 31  1  0     0  0
 57 30  1  0     0  0
 58 32  1  0     0  0
 59 28  1  0     0  0
 60 29  1  0     0  0
 21 61  1  1     0  0
 62 35  1  0     0  0
 63 36  1  0     0  0
 64 37  1  0     0  0
 65 44  1  0     0  0
 66 43  1  0     0  0
 67 42  1  0     0  0
 21 68  1  6     0  0
  4 12  1  0     0  0
  4  6  2  0     0  0
 16  9  1  0     0  0
 24 28  2  0     0  0
 26 29  2  0     0  0
 11 19  1  0     0  0
 37 42  2  0     0  0
 31 36  2  0     0  0
 43 35  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          11280715312D 1   1.00000     0.00000     0

 33 40  0     1  0            999 V2000
    4.0542   -5.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1292   -5.4792    0.0000 N   0  0  3  0  0  0           0  0  0
    2.6917   -4.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5167   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5417   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4875   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -2.1917    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917   -5.8792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.2792   -6.2917    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7042   -6.2917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8167   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -5.1292    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.7042   -2.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6125   -2.4542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7042   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2792   -7.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -5.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6250   -5.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -3.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -7.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0333   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2292   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0750   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -6.2917    0.0000 H   0  0  0  0  0  0           0  0  0
    4.5000   -6.5042    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  8  1  0     0  0
  7  3  2  0     0  0
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  9  6  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
 13 12  1  0     0  0
 14  1  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18  7  1  0     0  0
 19 10  2  0     0  0
 20  9  2  0     0  0
 21 14  1  0     0  0
 22 27  1  0     0  0
 23 15  1  0     0  0
 24 16  2  0     0  0
 25 18  2  0     0  0
 26 17  1  0     0  0
 27 21  1  0     0  0
 28 24  1  0     0  0
 29 23  2  0     0  0
 30 29  1  0     0  0
 31 25  1  0     0  0
 13 32  1  6     0  0
 14 33  1  6     0  0
  8 17  1  0     0  0
 13  2  1  0     0  0
  5  7  1  0     0  0
 26 30  2  0     0  0
 22 13  1  0     0  0
 18 16  1  0     0  0
 10 11  1  0     0  0
 28 31  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.55284196865778

><pIC50 value against TTDC00178>
7.55284196865778

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 50  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5500   -7.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -7.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -8.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -9.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 19  2  0     0  0
 10 25  1  1     0  0
  1 26  1  6     0  0
 27 14  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 21  1  0     0  0
 32 23  1  0     0  0
 33 32  1  0     0  0
 34 25  1  0     0  0
 35 32  1  0     0  0
 36 41  1  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 27  2  0     0  0
 41 35  1  0     0  0
 42 36  1  0     0  0
  6 43  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 29 38  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.85387196432176

><pIC50 value against TTDC00178>
6.85387196432176

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -9.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 11  2  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14  1  1  0     0  0
 15 13  1  0     0  0
 16 14  1  0     0  0
 17  2  1  0     0  0
 18  3  1  0     0  0
 19 16  1  0     0  0
 20 17  2  0     0  0
 21 18  2  0     0  0
 16 22  1  1     0  0
 23 22  1  0     0  0
 24 13  2  0     0  0
 25 12  2  0     0  0
 26 23  2  0     0  0
 27 23  1  0     0  0
 14 28  1  1     0  0
  1 29  1  6     0  0
 30 17  1  0     0  0
 31 18  1  0     0  0
 32 21  1  0     0  0
 33 20  1  0     0  0
 34 22  1  0     0  0
 35 27  2  0     0  0
 36 27  1  0     0  0
 37 28  1  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 31  2  0     0  0
 41 30  2  0     0  0
 42 36  2  0     0  0
 43 35  1  0     0  0
 44 42  1  0     0  0
  6 45  1  6     0  0
  6 19  1  0     0  0
 20 11  1  0     0  0
  3  5  1  0     0  0
 10  9  2  0     0  0
 10 21  1  0     0  0
 38 33  2  0     0  0
 15 12  1  0     0  0
 39 32  2  0     0  0
 43 44  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.02227639471115

><pIC50 value against TTDC00178>
7.02227639471115

$$$$

  SciTegic01161211242D

 22 22  0  0  0  0            999 V2000
    1.2964   -2.9981    0.0000 S   0  0
   -0.0028   -3.7494    0.0000 N   0  0
    1.2964   -1.4973    0.0000 C   0  0
    0.0000   -0.7486    0.0000 C   0  0
    2.3358   -3.5978    0.0000 O   0  0
    1.2970   -4.1981    0.0000 O   0  0
   -0.0019   -5.2494    0.0000 C   0  0
   -2.6000   -5.2510    0.0000 N   0  0
   -1.3024   -3.0002    0.0000 C   0  0
   -2.6111    0.7486    0.0000 N   0  0
    0.0000    0.7486    0.0000 C   0  0
    2.5929   -0.7486    0.0000 C   0  0
   -1.3005   -6.0002    0.0000 C   0  0
    7.5964   -2.2515    0.0000 Cl  0  0
    5.0964   -2.2515    0.0000 Cl  0  0
   -2.6009   -3.7510    0.0000 C   0  0
   -1.2964    1.4973    0.0000 C   0  0
   -1.2964   -1.4973    0.0000 C   0  0
    2.5929    0.7486    0.0000 C   0  0
   -2.6111   -0.7486    0.0000 C   0  0
    1.0377   -5.8487    0.0000 C   0  0
    1.2964    1.4973    0.0000 C   0  0
  1  2  1  0
  1  3  1  0
  3  4  1  0
  1  5  2  0
  1  6  2  0
  2  7  1  0
  2  9  1  0
  4 11  1  0
  3 12  2  0
  7 13  1  0
  8 13  1  0
  8 16  1  0
  9 16  1  0
 10 17  1  0
 11 17  2  0
  4 18  2  0
 12 19  1  0
 10 20  2  0
 18 20  1  0
  7 21  1  0
 11 22  1  0
 19 22  2  0
M  END

><pIC50 value against TTDC00182>
5.22184874961636

><pIC50 value against TTDC00178>
5.22184874961636

$$$$

          11280715572D 1   1.00000     0.00000     0

 90102  0     1  0            999 V2000
    6.8792   -1.0750    0.0000 C   0  0  3  0  0  0           0  0  0
    7.6500    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8875   -0.2500    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3625    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3375   -4.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -6.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -5.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -5.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2417   -5.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8917    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9750   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -7.1792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2625   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8417   -3.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -8.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3625    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1792   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7375   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -1.9000    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4792   -2.6750    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5500   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    7.7125   -0.2500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -4.7667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792   -6.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1625   -8.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500    2.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    0.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7042   -1.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -6.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0792    2.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3250    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
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 41 11  1  0     0  0
 30 23  1  0     0  0
 11  9  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          08180812492D 1   1.00000     0.00000     0

 28 31  0     1  0            999 V2000
   -1.3583  -11.4122    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0751  -11.8206    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7248  -12.5577    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8798  -12.5861    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5818  -11.6635    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.0711   -9.3681    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3590   -8.9513    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6469   -9.3681    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5916  -10.3439    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7712  -10.3409    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7789   -9.3741    0.0000 C   0  0  2  0  0  0           0  0  0
    0.0655   -8.9562    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.0683  -10.1919    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7756  -10.6011    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7749  -11.4200    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3590  -10.6015    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1064  -11.0006    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4964   -8.9666    0.0000 C   0  0  0  0  0  0           0  0  0
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   -0.6444   -7.7136    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0736   -7.7136    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7876   -8.9588    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2080   -9.3843    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2377   -9.9514    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1773  -13.2476    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.5960  -13.8270    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.7671  -12.6560    0.0000 F   0  0  0  0  0  0           0  0  0
   -2.6183  -13.9451    0.0000 F   0  0  0  0  0  0           0  0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
  8  7  1  0     0  0
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 17  9  2  0     0  0
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  3  4  2  0     0  0
 11 18  1  6     0  0
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 18 23  1  0     0  0
 10 11  1  0     0  0
  8 24  2  0     0  0
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  3 25  1  0     0  0
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 25 26  1  0     0  0
 16 13  2  0     0  0
 25 27  1  0     0  0
 25 28  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.95078197732982

><pIC50 value against TTDC00178>
7.29157909986529

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    5.2417   -7.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -6.8875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7167   -8.2250    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.5042   -7.9792    0.0000 C   0  0  2  0  0  0           0  0  0
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    8.6167   -6.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9500   -6.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -8.4750    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.9917   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1375    2.7458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
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 12 11  1  0     0  0
 13  7  1  0     0  0
 14 10  1  0     0  0
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 17 25  1  0     0  0
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 20 19  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 14  1  0     0  0
 25 24  1  0     0  0
 26 15  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.30102999566398

><pIC50 value against TTDC00178>
6.22184874961636

$$$$

          11280715272D 1   1.00000     0.00000     0

 41 47  0     1  0            999 V2000
    4.0792    1.9333    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2042   -1.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7417    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4292    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7042    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167    0.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4542   -1.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.9292    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9292    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167   -1.3042    0.0000 N   0  0  0  0  0  0           0  0  0
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    1.8917   -3.0000    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7292   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.8542    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.1292   -0.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -4.4417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1042   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3292   -1.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9917   -1.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.5292   -3.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1542    3.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4292    4.4042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4667    2.7833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7292    3.9833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  9  1  0     0  0
  6  4  1  0     0  0
  7  3  1  0     0  0
  8 12  1  0     0  0
  9  6  2  0     0  0
 10 14  2  0     0  0
 11  2  1  1     0  0
 12  7  2  0     0  0
 13  8  1  0     0  0
 14  9  1  0     0  0
 15 17  2  0     0  0
 16 11  1  0     0  0
 17 12  1  0     0  0
 18 11  1  0     0  0
 19  1  1  0     0  0
 20 16  1  0     0  0
 21 10  1  0     0  0
 22 18  1  0     0  0
 23 15  1  0     0  0
 24 14  1  0     0  0
 25  3  2  0     0  0
 26  4  2  0     0  0
 27 17  1  0     0  0
 28 19  1  0     0  0
 29 31  1  0     0  0
 30 32  1  0     0  0
 31 24  2  0     0  0
 32 27  2  0     0  0
 22 33  1  6     0  0
 20 34  1  1     0  0
 35 29  1  0     0  0
 36 30  1  0     0  0
 37 34  1  0     0  0
 38 40  1  0     0  0
 39 41  1  0     0  0
 40 28  1  0     0  0
 41 28  1  0     0  0
  6  7  1  0     0  0
  5  8  2  0     0  0
 10  2  1  0     0  0
 13 15  1  0     0  0
 29 21  2  0     0  0
 23 30  2  0     0  0
 20 22  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 52  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
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  5  4  2  0     0  0
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  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 20  1  0     0  0
 12 20  1  1     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 21  2  0     0  0
 27 30  2  0     0  0
 10 28  1  1     0  0
  1 29  1  6     0  0
 30 24  1  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 17  1  0     0  0
 34 18  1  0     0  0
 35 20  1  0     0  0
 36 24  2  0     0  0
 37 39  2  0     0  0
 38 28  1  0     0  0
 39 36  1  0     0  0
 40 31  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 40  1  0     0  0
  6 44  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 33 42  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 43 34  2  0     0  0
 27 37  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7.50863830616573

><pIC50 value against TTDC00178>
7.50863830616573

$$$$

          11280714502D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    6.3375   -1.5792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3375   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    6.9917   -2.0375    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8750   -2.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    4.1042   -2.7167    0.0000 C   0  0  1  0  0  0           0  0  0
    3.8542   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6042   -2.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    5.6042   -1.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    4.8750   -1.5792    0.0000 C   0  0  1  0  0  0           0  0  0
    3.4167   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -3.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -3.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.1542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6042   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1375   -4.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3125   -4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -4.2042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1625   -2.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500    0.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1792   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5417   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1500   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -5.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2417   -5.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8917    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792    0.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7750    0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4875    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792    2.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -2.8542    0.0000 H   0  0  0  0  0  0           0  0  0
    6.3375   -3.2542    0.0000 H   0  0  0  0  0  0           0  0  0
    4.7417   -3.1792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  9  1  0     0  0
  5  4  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  6  1  0     0  0
 12 10  2  0     0  0
 13  7  1  0     0  0
  1 14  1  6     0  0
  8 15  1  1     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 11  2  0     0  0
  4 21  1  6     0  0
  6 22  1  1     0  0
 23 18  2  0     0  0
 24 19  2  0     0  0
 25  3  1  0     0  0
 26  3  1  0     0  0
  9 27  1  6     0  0
 28 12  1  0     0  0
 29 16  1  0     0  0
 30 29  1  0     0  0
 31 19  1  0     0  0
 32 18  1  0     0  0
 33 32  1  0     0  0
 34 31  1  0     0  0
 35 33  1  0     0  0
 36 34  1  0     0  0
  2 37  1  6     0  0
  7 38  1  1     0  0
  5 39  1  6     0  0
  2  3  1  0     0  0
  4  7  1  0     0  0
  6 17  1  0     0  0
 11 12  1  0     0  0
M  END

><pIC50 value against TTDC00182>
9.69897000433602

><pIC50 value against TTDC00178>
8.81247927916354

$$$$

          11280714502D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
    2.9542   -2.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1542   -1.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -1.3000    0.0000 C   0  0  2  0  0  0           0  0  0
    4.8667   -1.4875    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8875   -3.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2542   -0.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -2.2792    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1292   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542   -0.6500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4625   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -3.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1750   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0375   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4625   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0292   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -5.2792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  3  2  0     0  0
  7  3  1  0     0  0
  8  2  2  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11  5  1  0     0  0
 12  1  1  0     0  0
  4 13  1  1     0  0
 14  7  2  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 11 17  1  6     0  0
 18 15  1  0     0  0
 19 13  1  0     0  0
 20 13  1  0     0  0
 21 18  1  0     0  0
 22 23  1  0     0  0
 23 27  1  0     0  0
 24 28  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
  9 11  1  0     0  0
 15 10  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.33161408331

><pIC50 value against TTDC00178>
7.87942606879415

$$$$

          11280715562D 1   1.00000     0.00000     0

134146  0     0  0            999 V2000
    5.6000    3.6208    0.0000 C   0  0  3  0  0  0           0  0  0
    4.7667    3.3000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.2500   -6.6417    0.0000 C   0  0  3  0  0  0           0  0  0
    4.4167   -6.9750    0.0000 C   0  0  3  0  0  0           0  0  0
    2.1292   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    3.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    4.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4000    3.9875    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1667    3.3958    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8125   -6.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2167    5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -6.2667    0.0000 C   0  0  3  0  0  0           0  0  0
    3.6792    3.7833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.9625    3.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292    5.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7875   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792    4.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -5.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.0000    3.7708    0.0000 C   0  0  3  0  0  0           0  0  0
    5.9625    2.9250    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2417   -7.4500    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0417    3.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917   -7.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9292    5.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625    1.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8417   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -6.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6542   -6.4917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.4542   -6.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8167    3.7958    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0917    5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -9.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792    2.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8542   -7.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0792   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4167    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917    2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1417   -7.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2167    5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125  -10.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8375   -8.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0750    3.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -6.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125  -12.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3750    4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4792   -7.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292   -7.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5375    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3375   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7792  -10.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5667    6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4542   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250    5.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8167   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
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 53 76  2  0     0  0
 74 60  1  0     0  0
 57 70  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 40  0     1  0            999 V2000
   10.5750   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6500   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2167    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5125   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    8.8000   -1.1542    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2250   -1.1542    0.0000 C   0  0  2  0  0  0           0  0  0
   11.3375   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1292    2.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    9.5125   -2.3875    0.0000 O   0  0  0  0  0  0           0  0  0
   10.2250   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0792   -0.4167    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.3542    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6875    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  5  1  0     0  0
 11  9  1  0     0  0
 12 14  1  0     0  0
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 15  1  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18  7  1  0     0  0
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 20  9  2  0     0  0
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 29 24  2  0     0  0
 30 29  1  0     0  0
 31 26  1  0     0  0
 13 32  1  6     0  0
 14 33  1  6     0  0
  8 17  1  0     0  0
 13  2  1  0     0  0
  5  7  1  0     0  0
 27 30  2  0     0  0
 23 13  1  0     0  0
 18 16  1  0     0  0
 10 11  1  0     0  0
 28 31  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.15490195998574

><pIC50 value against TTDC00178>
7.15490195998574

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    5.8250    0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750    1.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000    0.9375    0.0000 C   0  0  2  0  0  0           0  0  0
    5.4167    2.2083    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7417    1.7125    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5125    0.2625    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6917    0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042    0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8625    1.9750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -0.3167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.9542    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792    2.7750    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3500    1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.2042   -8.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -7.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6042   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0542   -6.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -5.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -6.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4167   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -9.0375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  3  6  1  1     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  7  2  0     0  0
  5 11  1  6     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 17 22  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 24  1  0     0  0
 23 25  1  0     0  0
 24 23  1  0     0  0
 25 21  1  0     0  0
 26 16  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.52287874528034

><pIC50 value against TTDC00178>
6.22184874961636

$$$$

          11280715312D 1   1.00000     0.00000     0

 39 46  0     1  0            999 V2000
   10.5750   -0.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6500   -0.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    8.8000   -1.1542    0.0000 C   0  0  1  0  0  0           0  0  0
   10.2250   -1.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5125   -0.7375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2167    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0417    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2417    1.6875    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8167    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667    0.9458    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3417    2.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0042    2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875    2.9458    0.0000 N   0  0  0  0  0  0           0  0  0
   11.3375   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9000    0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2667    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0042    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2250   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.8000   -1.9792    0.0000 C   0  0  3  0  0  0           0  0  0
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    8.2292    2.7500    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1292    2.6833    0.0000 O   0  0  0  0  0  0           0  0  0
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    8.0875   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
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    7.1417   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3542    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9417    1.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9375   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875   -3.2167    0.0000 O   0  0  0  0  0  0           0  0  0
   11.6500   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6875    0.8708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5917    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4917    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0167   -1.3667    0.0000 H   0  0  0  0  0  0           0  0  0
    7.9750   -1.1542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  5  1  0     0  0
  4  1  1  0     0  0
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  6  7  1  0     0  0
  7  1  1  0     0  0
  8  9  2  0     0  0
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 10  6  2  0     0  0
 11  7  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
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 19  4  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 13  2  0     0  0
 23 12  2  0     0  0
 24 19  1  0     0  0
 25 20  1  0     0  0
 26 15  1  0     0  0
 27 16  2  0     0  0
 28 18  2  0     0  0
 29 17  1  0     0  0
 30 24  1  0     0  0
 31 25  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 37  1  0     0  0
 35 28  1  0     0  0
 36 27  1  0     0  0
 37 26  2  0     0  0
  4 38  1  6     0  0
  3 39  1  6     0  0
 11 17  1  0     0  0
  8 10  1  0     0  0
  3  2  1  0     0  0
 29 34  2  0     0  0
 18 16  1  0     0  0
 20  3  1  0     0  0
 13 14  1  0     0  0
 36 35  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.92081875395237

><pIC50 value against TTDC00178>
5.92081875395237

$$$$

          11280715262D 1   1.00000     0.00000     0

 42 49  0     1  0            999 V2000
    5.7167   -2.1250    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0667   -1.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1292   -1.3125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5292   -0.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.1250    0.0000 C   0  0  1  0  0  0           0  0  0
    5.0042   -1.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3125    0.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -0.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7167   -2.9500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7542    0.7083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -3.3542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5667    0.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8292   -1.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3917   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7667   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0042   -4.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5792   -4.1792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5250    1.4958    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.8542    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3000   -5.4167    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7500    1.7833    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.5792   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625    0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1500   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1917   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1042    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9875   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -0.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 20  1  0     0  0
 12 20  1  1     0  0
 21 19  1  0     0  0
 22 11  1  0     0  0
 23 24  1  0     0  0
 24 13  1  0     0  0
 25 19  2  0     0  0
 26 22  2  0     0  0
 27 21  1  0     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 10 30  1  1     0  0
  1 31  1  6     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 20  1  0     0  0
 37 30  1  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 33  2  0     0  0
 41 32  2  0     0  0
  6 42  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 35  2  0     0  0
  8 11  2  0     0  0
 23 22  1  0     0  0
 39 34  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.88605664769316

><pIC50 value against TTDC00178>
6.88605664769316

$$$$

  SciTegic05061116452D

 38 42  0  0  0  0            999 V2000
   -2.1634    1.3221    0.0000 C   0  0
   -1.3380    1.3221    0.0000 C   0  0
   -1.0798    2.1094    0.0000 C   0  0
   -1.7487    2.5931    0.0000 N   0  0
   -2.4175    2.1094    0.0000 C   0  0
   -3.2022    2.3647    0.0000 O   0  0
   -0.2990    2.3647    0.0000 O   0  0
   -2.6440    0.6564    0.0000 C   0  0
   -3.4657    0.7439    0.0000 C   0  0
   -3.9524    0.0802    0.0000 C   0  0
   -3.6185   -0.6751    0.0000 C   0  0
   -2.7931   -0.7590    0.0000 C   0  0
   -2.3101   -0.0944    0.0000 C   0  0
   -0.8525    0.6572    0.0000 C   0  0
   -1.1062   -0.1280    0.0000 C   0  0
   -0.4415   -0.6107    0.0000 N   0  0
   -0.0272    0.6573    0.0000 C   0  0
    0.2242   -0.1259    0.0000 C   0  0
    1.0271   -0.2965    0.0000 C   0  0
    1.5793    0.3153    0.0000 C   0  0
    1.3193    1.1001    0.0000 C   0  0
    0.5171    1.2670    0.0000 C   0  0
   -2.4553   -1.5132    0.0000 N   0  0
   -2.9419   -2.1830    0.0000 C   0  0
   -2.6046   -2.9336    0.0000 C   0  0
   -1.7837   -3.0211    0.0000 N   0  0
   -1.3008   -2.3514    0.0000 C   0  0
   -1.6352   -1.5982    0.0000 C   0  0
   -3.8028    1.4986    0.0000 C   0  0
   -3.5902    2.2960    0.0000 F   0  0
   -4.6281    1.4986    0.0000 F   0  0
   -4.3836    2.0833    0.0000 F   0  0
   -1.4499   -3.7755    0.0000 C   0  0
   -1.9330   -4.4438    0.0000 C   0  0
   -0.6290   -3.8617    0.0000 O   0  0
   -1.5992   -5.1983    0.0000 O   0  0
   -2.6515   -4.8505    0.0000 C   0  0
   -2.6515   -4.0290    0.0000 C   0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  5  6  2  0
  3  7  2  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1  8  1  0
 14 15  2  0
 15 16  1  0
 16 18  1  0
 17 14  1  0
  2 14  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 23 24  1  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 12 23  1  0
  9 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
 26 33  1  0
 33 34  1  0
 33 35  2  0
 34 36  1  0
 34 37  1  0
 34 38  1  0
M  END

><pIC50 value against TTDC00182>
7.88605664769316

><pIC50 value against TTDC00178>
7.16749108729376

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 52  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  2  0     0  0
 25 21  2  0     0  0
 26 20  1  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 15  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 26  1  0     0  0
 35 26  1  0     0  0
 36 27  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 29  2  0     0  0
 41 35  1  0     0  0
 42 34  1  0     0  0
 43 41  1  0     0  0
  6 44  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 31 38  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 39 32  2  0     0  0
 42 43  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.2518119729938

><pIC50 value against TTDC00178>
6.2518119729938

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.8250    0.0000 Cl  0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
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 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 24  1  0     0  0
 27 21  2  0     0  0
 10 28  1  1     0  0
  1 29  1  6     0  0
 30 26  2  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 17  1  0     0  0
 34 18  1  0     0  0
 35 19  1  0     0  0
 36 30  1  0     0  0
 37 24  2  0     0  0
 38 37  1  0     0  0
 39 38  2  0     0  0
 40 28  1  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
  6 45  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 33  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 43 34  2  0     0  0
 30 39  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.24412514432751

><pIC50 value against TTDC00178>
6.24412514432751

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 51  0     1  0            999 V2000
    8.2542   -2.3167    0.0000 C   0  0  2  0  0  0           0  0  0
    8.5917   -1.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.6500   -1.5042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0542   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8250   -2.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    7.5375   -1.8917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8375   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0500    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -3.1500    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7375    1.7833    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3667   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -3.5542    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8250   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5375   -4.3792    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -4.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3917   -4.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.2667    1.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    9.1750    1.5083    0.0000 O   0  0  0  0  0  0           0  0  0
    6.1042   -3.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9667   -3.5625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0792   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1500   -1.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1167   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2542   -4.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6750   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8000   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9792   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6875   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7417   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -0.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5000   -0.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -2.3167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8 11  2  0     0  0
  9  8  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14  1  1  0     0  0
 15 13  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18 14  1  0     0  0
 19 18  1  0     0  0
 20 16  2  0     0  0
 21 17  2  0     0  0
 18 22  1  1     0  0
 23 24  1  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
 26 12  2  0     0  0
 27 13  2  0     0  0
 28 23  2  0     0  0
 14 29  1  1     0  0
  1 30  1  6     0  0
 31 17  1  0     0  0
 32 16  1  0     0  0
 33 20  1  0     0  0
 34 21  1  0     0  0
 35 22  1  0     0  0
 36 25  1  0     0  0
 37 25  1  0     0  0
 38 25  1  0     0  0
 39 29  1  0     0  0
 40 32  2  0     0  0
 41 40  1  0     0  0
 42 43  1  0     0  0
 43 31  2  0     0  0
  6 44  1  6     0  0
 19  6  1  0     0  0
 20 11  1  0     0  0
  3  5  1  0     0  0
  9 10  2  0     0  0
 10 21  1  0     0  0
 33 41  2  0     0  0
 15 12  1  0     0  0
 42 34  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.82390874094432

><pIC50 value against TTDC00178>
5.82390874094432

$$$$

          11280714512D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
    9.2042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    9.3000   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -2.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3417   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.1625    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5625   -1.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    5.8917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -6.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.7625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2042   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5125   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  8  1  0     0  0
  7  6  1  1     0  0
  8 10  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11 21  1  0     0  0
 12  5  1  0     0  0
 13  2  1  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16  7  1  0     0  0
 17 11  2  0     0  0
 18  4  2  0     0  0
 19  6  2  0     0  0
 20 16  1  0     0  0
 21 31  1  0     0  0
 22 15  1  0     0  0
 23 11  1  0     0  0
 14 24  1  6     0  0
 25 14  1  0     0  0
 26 22  1  0     0  0
 27 24  1  0     0  0
 10 28  1  6     0  0
 29  9  1  0     0  0
 30 12  1  0     0  0
 31 34  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 30  2  0     0  0
 36 29  2  0     0  0
 37 33  2  0     0  0
 38 32  1  0     0  0
 39 37  1  0     0  0
 12  9  2  0     0  0
 36 35  1  0     0  0
 20 15  1  0     0  0
 26 14  1  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.90308998699194

><pIC50 value against TTDC00178>
5.90308998699194

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 50  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9042   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875   -6.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24 31  1  0     0  0
 25 19  2  0     0  0
 26 22  2  0     0  0
 27 22  1  0     0  0
 28 24  2  0     0  0
 10 29  1  1     0  0
  1 30  1  6     0  0
 31 27  1  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 24  1  0     0  0
 37 20  1  0     0  0
 38 29  1  0     0  0
 39 40  1  0     0  0
 40 33  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
  6 43  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 35 42  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 39 34  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.39794000867204

><pIC50 value against TTDC00178>
7.39794000867204

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 19  2  0     0  0
 26 23  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 14  1  0     0  0
 30 13  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 23  1  0     0  0
 34 21  1  0     0  0
 35 27  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.33724216831843

><pIC50 value against TTDC00178>
7.33724216831843

$$$$

          11280715082D 1   1.00000     0.00000     0

 55 61  0     1  0            999 V2000
    4.5292   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0667   -1.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    7.0917   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -2.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    4.5292   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7792   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5167   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8917   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0792   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
    3.2417   -1.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8917   -2.2000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0667   -6.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2792   -2.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -6.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4792    0.7583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -5.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042    0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -5.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6792   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -4.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3042    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4792   -0.2750    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6792   -1.0750    0.0000 O   0  0  0  0  0  0           0  0  0
    4.1292   -7.3542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3042   -7.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7792   -7.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0792    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -7.3750    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7792   -0.7792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5917   -5.9000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.8792   -3.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8167   -5.9500    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
  5  9  2  0     0  0
  6 11  2  0     0  0
  7  1  1  0     0  0
  8 17  1  0     0  0
  9 15  1  0     0  0
 10 14  1  0     0  0
 11 29  1  0     0  0
 12  1  1  0     0  0
 13  2  1  0     0  0
 14 13  1  0     0  0
 15 12  1  0     0  0
 16  7  1  0     0  0
 17 16  1  0     0  0
 18  4  2  0     0  0
 19  6  1  0     0  0
 20  3  2  0     0  0
 21  5  1  0     0  0
 22  7  1  0     0  0
 23  2  1  0     0  0
 24 22  1  0     0  0
 25 37  1  0     0  0
 26 35  1  0     0  0
 27 38  2  0     0  0
 28 20  1  0     0  0
 29 34  1  0     0  0
 30  8  2  0     0  0
 31  9  1  0     0  0
 32 10  2  0     0  0
 33 11  1  0     0  0
 34 22  1  0     0  0
 35 31  2  0     0  0
 36 32  1  0     0  0
 37 33  2  0     0  0
 38 30  1  0     0  0
 39 17  2  0     0  0
 40 14  2  0     0  0
 41 15  2  0     0  0
 42 29  2  0     0  0
 43 20  1  0     0  0
 44 21  1  0     0  0
 45 18  1  0     0  0
 46 19  1  0     0  0
 47 27  1  0     0  0
 48 28  1  0     0  0
 49 26  1  0     0  0
 50 25  1  0     0  0
 23 51  1  6     0  0
 52 36  1  0     0  0
 53 38  1  0     0  0
 54 35  1  0     0  0
 55 37  1  0     0  0
 24 23  1  0     0  0
  3 10  1  0     0  0
 21 26  2  0     0  0
  6  4  1  0     0  0
 36 28  2  0     0  0
 27 18  1  0     0  0
 19 25  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          11280715472D 1   1.00000     0.00000     0

 39 42  0     1  0            999 V2000
    5.6417   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5167   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6667   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542   -4.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0667   -1.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -0.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -2.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7667    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2417   -4.1667    0.0000 C   0  0  1  0  0  0           0  0  0
    7.0667   -0.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3542   -2.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -3.3625    0.0000 C   0  0  1  0  0  0           0  0  0
    9.3792   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4875    0.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4917   -1.7250    0.0000 O   0  0  0  0  0  0           0  0  0
    8.6667   -3.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8917   -4.7917    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0917    1.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    9.3750   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500    0.3458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9250   -2.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9417    0.5250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7167   -4.8042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -5.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792   -5.8167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8042   -4.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4875   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -5.8167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3792   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3167   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5750   -3.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0542   -1.5417    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  9  1  0     0  0
  7  8  1  0     0  0
 13  8  1  6     0  0
  9 14  1  0     0  0
 10  3  2  0     0  0
 11  6  1  0     0  0
 12 10  1  0     0  0
 13 16  1  0     0  0
 14  5  2  0     0  0
 15  4  1  0     0  0
 16 11  1  1     0  0
 17  7  1  0     0  0
 18  2  2  0     0  0
 19  6  2  0     0  0
 20  7  2  0     0  0
 21 28  1  0     0  0
 22 12  2  0     0  0
 23 17  2  0     0  0
 24 17  1  0     0  0
 25  5  1  0     0  0
 26  4  1  0     0  0
 27 12  1  0     0  0
 28 13  1  0     0  0
 29 31  1  0     0  0
 30 23  1  0     0  0
 31 24  2  0     0  0
 32  3  1  0     0  0
 33 29  1  0     0  0
 34 10  1  0     0  0
 35 37  1  0     0  0
 36 16  1  0     0  0
 37 36  1  0     0  0
 38 32  2  0     0  0
 39 38  1  0     0  0
  9 15  2  0     0  0
 39 34  2  0     0  0
 21 35  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.19382002601611

><pIC50 value against TTDC00178>
6.19382002601611

$$$$

  SciTegic01161211212D

 34 39  0  0  0  0            999 V2000
   -0.2487   -0.6341    0.0000 C   0  0
    0.5760   -0.6341    0.0000 C   0  0
    0.8315    0.1500    0.0000 C   0  0
    0.1657    0.6383    0.0000 N   0  0
   -0.4999    0.1500    0.0000 C   0  0
    1.6164    0.4024    0.0000 O   0  0
   -1.2846    0.4032    0.0000 O   0  0
    1.0617   -1.3027    0.0000 C   0  0
   -0.7361   -1.3015    0.0000 C   0  0
    0.8034   -2.0910    0.0000 C   0  0
    1.4709   -2.5741    0.0000 N   0  0
   -1.5623   -1.3022    0.0000 C   0  0
   -2.1082   -0.6894    0.0000 C   0  0
   -2.9141   -0.8580    0.0000 C   0  0
   -3.1711   -1.6449    0.0000 C   0  0
    1.8867   -1.3077    0.0000 C   0  0
    2.1358   -2.0923    0.0000 C   0  0
    2.9387   -2.2655    0.0000 C   0  0
    3.4934   -1.6550    0.0000 C   0  0
    3.2356   -0.8687    0.0000 C   0  0
    2.4332   -0.6992    0.0000 C   0  0
   -2.6166   -2.2537    0.0000 C   0  0
   -1.8181   -2.0849    0.0000 C   0  0
    1.4711   -3.3947    0.0000 C   0  0
   -0.4820   -2.0866    0.0000 C   0  0
   -1.1748   -2.6030    0.0000 N   0  0
   -1.0745   -3.4564    0.0000 C   0  0
   -0.2825   -3.8001    0.0000 C   0  0
    0.4103   -3.2836    0.0000 C   0  0  1  0  0  0
    0.3109   -2.4236    0.0000 C   0  0
    1.2035   -3.6262    0.0000 C   0  0
    1.3034   -4.4844    0.0000 N   0  0
    2.0967   -4.8270    0.0000 C   0  0
    0.6102   -5.0001    0.0000 C   0  0
 14 15  1  0
 15 22  2  0
  2  3  1  0
  2  8  1  0
 16 17  2  0
  3  4  1  0
 17 18  1  0
  1  9  1  0
 18 19  2  0
  9 12  1  0
 19 20  1  0
 25  9  2  0
 20 21  2  0
 21 16  1  0
  8 10  2  0
  4  5  1  0
 22 23  1  0
 23 26  1  0
  5  1  1  0
 11 24  1  0
 25 26  1  0
 10 11  1  0
 11 17  1  0
 16  8  1  0
  1  2  2  0
 23 12  2  0
  3  6  2  0
 25 30  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 12 13  1  0
 29 31  1  1
 31 32  1  0
 13 14  2  0
 32 33  1  0
  5  7  2  0
 32 34  1  0
M  END

><pIC50 value against TTDC00182>
7.76447155309245

><pIC50 value against TTDC00178>
7.76447155309245

$$$$

          11280715472D 1   1.00000     0.00000     0

 38 41  0     1  0            999 V2000
    2.5417    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5750    0.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7250   -3.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292    0.5083    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.8625   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
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    9.1417   -5.0042    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  7  1  1     0  0
 11  2  1  0     0  0
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 13  3  1  0     0  0
 14  1  1  0     0  0
 15  2  2  0     0  0
 16  3  2  0     0  0
 17  5  2  0     0  0
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 19  8  2  0     0  0
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 25 13  1  0     0  0
 26  8  1  0     0  0
 27  9  1  0     0  0
 28 29  1  0     0  0
 29 25  2  0     0  0
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 31 14  1  0     0  0
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 36 14  2  0     0  0
 37 10  1  0     0  0
 38 37  1  0     0  0
 34 32  2  0     0  0
 20 12  1  0     0  0
 18 35  1  0     0  0
 28 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.09691001300806

><pIC50 value against TTDC00178>
7.09691001300806

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    5.4292   -5.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2042   -8.4000    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8917   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5292   -7.9292    0.0000 C   0  0  3  0  0  0           0  0  0
    4.9500   -7.6375    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.1292   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -7.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2167   -9.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6000   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7750   -7.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.3292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
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  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 21  1  0     0  0
 18 15  1  0     0  0
 19 18  1  0     0  0
 20 11  2  0     0  0
 21 24  1  0     0  0
 22 19  2  0     0  0
 23 19  1  0     0  0
 24 26  1  0     0  0
 25  9  1  0     0  0
 26 23  1  0     0  0
 27 10  1  0     0  0
 28 17  1  0     0  0
 29 17  1  0     0  0
 30 12  1  0     0  0
 31 14  1  0     0  0
 32 33  1  0     0  0
 33 21  1  0     0  0
 34 35  1  0     0  0
 35 27  2  0     0  0
 36 30  2  0     0  0
 37 31  2  0     0  0
  9  4  1  0     0  0
 34 25  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 36 37  1  0     0  0
 28 32  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.09691001300806

><pIC50 value against TTDC00178>
6.09691001300806

$$$$

          11280715092D 1   1.00000     0.00000     0

 55 62  0     1  0            999 V2000
    3.9417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2917   -2.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -5.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -6.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.7792   -3.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9167    0.5958    0.0000 C   0  0  3  0  0  0           0  0  0
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    3.3542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9042   -5.0000    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.2542   -7.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2792    1.3375    0.0000 C   0  0  3  0  0  0           0  0  0
    6.8167    2.0208    0.0000 C   0  0  3  0  0  0           0  0  0
    6.1000    0.5375    0.0000 C   0  0  3  0  0  0           0  0  0
    5.6417    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
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    5.9917    1.9583    0.0000 C   0  0  2  0  0  0           0  0  0
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    8.0000    1.7375    0.0000 O   0  0  0  0  0  0           0  0  0
    4.3500   -8.4750    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7042   -0.8375    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5292    2.6458    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4167    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -8.3667    0.0000 O   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5  3  2  0     0  0
  6 15  1  0     0  0
  7  1  2  0     0  0
  8  2  2  0     0  0
  9  8  1  0     0  0
 10  7  1  0     0  0
 11  1  1  0     0  0
 12 14  1  0     0  0
 13  9  1  0     0  0
 14  5  1  0     0  0
 15 11  1  0     0  0
 16 28  1  0     0  0
 17 10  2  0     0  0
 18 13  1  0     0  0
 19 16  1  0     0  0
 20  7  1  0     0  0
 21 22  2  0     0  0
 22  6  1  0     0  0
 23 20  2  0     0  0
 24 10  1  0     0  0
 25  9  2  0     0  0
 26 16  1  0     0  0
 27 32  1  0     0  0
 28 36  1  0     0  0
 29 28  1  0     0  0
 30 24  2  0     0  0
 31 25  1  0     0  0
 32 29  1  0     0  0
 33 17  1  0     0  0
 34 13  2  0     0  0
 35 17  1  0     0  0
 36 33  1  0     0  0
 37 31  2  0     0  0
 38 30  1  0     0  0
 39 11  2  0     0  0
 40 12  2  0     0  0
 41 18  2  0     0  0
 42 33  2  0     0  0
 43 21  1  0     0  0
 44 20  1  0     0  0
 45 24  1  0     0  0
 46 25  1  0     0  0
 47 22  1  0     0  0
 48 23  1  0     0  0
 49 27  1  0     0  0
 50 26  1  0     0  0
 51 31  1  0     0  0
 52 30  1  0     0  0
 32 53  1  6     0  0
 54 38  1  0     0  0
 55 37  1  0     0  0
  6  4  2  0     0  0
 23  5  1  0     0  0
 12  2  1  0     0  0
  8 21  1  0     0  0
 38 35  2  0     0  0
 19 18  1  0     0  0
 37 34  1  0     0  0
 26 27  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5

><pIC50 value against TTDC00178>
5

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 51  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
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    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -8.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -8.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -8.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
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  8  5  1  0     0  0
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 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 21  1  0     0  0
 24 19  2  0     0  0
 10 25  1  1     0  0
  1 26  1  6     0  0
 27 14  1  0     0  0
 28 13  1  0     0  0
 29 15  1  0     0  0
 30 16  1  0     0  0
 31 23  1  0     0  0
 32 21  1  0     0  0
 33 25  1  0     0  0
 34 31  2  0     0  0
 35 31  1  0     0  0
 36 27  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 40  1  0     0  0
  6 43  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 29 38  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 30  2  0     0  0
 41 42  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.15490195998574

><pIC50 value against TTDC00178>
6.15490195998574

$$$$

          11280715202D 1   1.00000     0.00000     0

 31 34  0     0  0            999 V2000
    4.5417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -5.6625    0.0000 N   0  0  3  0  0  0           0  0  0
    7.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -7.3042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1042   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -6.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -6.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  8  2  0     0  0
  4 18  2  0     0  0
  5 16  2  0     0  0
  6  4  1  0     0  0
  7 11  2  0     0  0
  8 12  1  0     0  0
  9 13  1  0     0  0
 10  2  2  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15  1  2  0     0  0
 16 14  1  0     0  0
 17 27  1  0     0  0
 18 19  1  0     0  0
 19 14  2  0     0  0
 20 22  2  0     0  0
 21  3  1  0     0  0
 22 15  1  0     0  0
 23  8  1  0     0  0
 24  7  1  0     0  0
 25  6  1  0     0  0
 26  6  1  0     0  0
 27 26  1  0     0  0
 28 25  1  0     0  0
 29 21  1  0     0  0
 30 24  1  0     0  0
 31 23  1  0     0  0
 10 20  1  0     0  0
  7  3  1  0     0  0
  4  5  1  0     0  0
 17 28  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.88605664769316

><pIC50 value against TTDC00178>
5.88605664769316

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -7.6500    0.0000 Cl  0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 36  2  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 30  1  0     0  0
 37 29  2  0     0  0
 38 19  1  0     0  0
 39 31  1  0     0  0
 40 27  1  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 44  1  0     0  0
 44 33  2  0     0  0
  6 45  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 35  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 37 31  1  0     0  0
 43 34  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.45593195564972

><pIC50 value against TTDC00178>
6.45593195564972

$$$$

          08180812492D 1   1.00000     0.00000     0

 24 27  0     1  0            999 V2000
   -1.9210   -2.3861    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6378   -2.7944    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2875   -3.5316    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4425   -3.5600    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1444   -2.6373    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6338   -0.3418    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.9217    0.0750    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.2095   -0.3418    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1542   -1.3176    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2086   -1.3146    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2163   -0.3478    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.4971    0.0701    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.6310   -1.1656    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3383   -1.5749    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3376   -2.3939    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9217   -1.5753    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6690   -1.9744    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9339    0.0597    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9217    0.9002    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.2070    1.3127    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6363    1.3127    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3503    0.0675    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6455   -0.3580    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8003   -0.9252    0.0000 O   0  0  0  0  0  0           0  0  0
 11 12  1  0     0  0
  1  2  2  0     0  0
 16 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
  8  7  1  0     0  0
  2  3  1  0     0  0
  5 17  1  0     0  0
 17  9  2  0     0  0
  9 16  1  0     0  0
  3  4  2  0     0  0
 11 18  1  6     0  0
  4  5  1  0     0  0
  7 19  1  1     0  0
  5  1  1  0     0  0
 19 20  1  0     0  0
  6 13  1  0     0  0
 19 21  1  0     0  0
  8 12  1  0     0  0
  6 22  1  0     0  0
  9 10  1  0     0  0
 18 23  1  0     0  0
 10 11  1  0     0  0
  8 24  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.06803388527183

><pIC50 value against TTDC00178>
7.73048705578208

$$$$

          11280714462D 1   1.00000     0.00000     0

 26 26  0     1  0            999 V2000
    2.0792   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542   -0.8667    0.0000 C   0  0  2  0  0  0           0  0  0
    1.6750    0.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0000   -0.0917    0.0000 C   0  0  1  0  0  0           0  0  0
    0.7667   -1.5417    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0583   -1.4542    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
    3.1167    0.1708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.5375   -2.1292    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2125    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0375    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -1.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -0.8542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8125    1.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2417    0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1250   -0.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4417    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0667    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8667    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -0.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6167    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  3  1  0     0  0
  3  6  1  1     0  0
  7  6  1  0     0  0
  8  1  2  0     0  0
  9  2  2  0     0  0
 10  7  2  0     0  0
  5 11  1  6     0  0
 12 11  1  0     0  0
 13  7  1  0     0  0
 14  8  1  0     0  0
 15 14  1  0     0  0
 16 17  1  0     0  0
 17 20  1  0     0  0
 18 25  1  0     0  0
 19 18  1  0     0  0
 20 22  1  0     0  0
 21 23  1  0     0  0
 22 21  1  0     0  0
 23 19  1  0     0  0
 24 15  1  0     0  0
 25 24  1  0     0  0
 26 16  1  0     0  0
  4  5  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.69897000433602

><pIC50 value against TTDC00178>
6.69897000433602

$$$$

          11280715262D 1   1.00000     0.00000     0

 48 56  0     1  0            999 V2000
    2.5292   -2.4167    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8792   -1.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9417   -1.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.3417   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -2.4167    0.0000 C   0  0  1  0  0  0           0  0  0
    1.8167   -2.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    1.1167   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7792   -0.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -3.2417    0.0000 C   0  0  2  0  0  0           0  0  0
    1.5667    0.4083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.6542    0.0000 C   0  0  2  0  0  0           0  0  0
    2.3792    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1042   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -4.4792    0.0000 N   0  0  3  0  0  0           0  0  0
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 17  9  1  0     0  0
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 45 40  2  0     0  0
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 22 21  1  0     0  0
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 46 39  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.5016894462104

><pIC50 value against TTDC00178>
6.5016894462104

$$$$

  SciTegic10121214132D

 37 44  0  0  0  0            999 V2000
    5.3417  -11.3667    0.0000 C   0  0  1  0  0  0
    5.0167  -10.5625    0.0000 N   0  0
    6.9333  -10.5583    0.0000 N   0  0
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 19  9  1  0
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 22 12  2  0
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  1 24  1  6
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 29 18  1  0
 30 19  1  0
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 35 28  2  0
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  3  5  1  0
 18 10  1  0
  7 20  1  0
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 15 19  2  0
 33 29  2  0
 13 12  1  0
 32 35  1  0
 23 37  1  0
M  END

><pIC50 value against TTDC00182>
8.38721614328026

><pIC50 value against TTDC00178>
8.38721614328026

$$$$

          05140812122D 1   1.00000     0.00000     0

 28 30  0     1  0            999 V2000
   11.8871   -0.6699    0.0000 C   0  0  0  0  0  0           0  0  0
   11.8697   -1.4972    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.5941    0.7508    0.0000 N   0  0  3  0  0  0           0  0  0
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   11.8746    1.1544    0.0000 C   0  0  0  0  0  0           0  0  0
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 10 13  1  1     0  0
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 18 21  1  0     0  0
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 21 22  1  0     0  0
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 23 24  1  0     0  0
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M  END

><pIC50 value against TTDC00182>
8.23657200643706

><pIC50 value against TTDC00178>
8.85387196432176

$$$$

  Mrv0541 04051115152D          

 24 29  0  0  0  0            999 V2000
    0.7353   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 17  5  2  0  0  0  0
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 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
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M  END

><pIC50 value against TTDC00182>
5.61083391563547

><pIC50 value against TTDC00178>
5.61083391563547

$$$$

          11280715202D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
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    3.4625   -7.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
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 11  1  2  0     0  0
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 14 16  2  0     0  0
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 17  4  1  0     0  0
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 25 20  1  0     0  0
  7 14  1  0     0  0
  3  4  2  0     0  0
 21 13  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.85387196432176

><pIC50 value against TTDC00178>
5.85387196432176

$$$$

  Mrv0541 04051115152D          

 33 37  0  0  0  0            999 V2000
   -8.0717  -18.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5197  -19.3870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.1180  -13.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505  -12.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4505  -11.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1180  -11.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659  -11.7394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1810  -12.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3560  -12.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659  -13.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4110  -13.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263  -14.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119  -13.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974  -14.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974  -14.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9119  -15.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6263  -14.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4110  -15.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8959  -14.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6659  -15.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8168  -17.9892    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8787  -18.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  4  3  1  0  0  0  0
 31  3  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 14  7  2  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 27  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
M  END

><pIC50 value against TTDC00182>
8

><pIC50 value against TTDC00178>
8

$$$$

          11280715362D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    4.7542   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -3.2417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4750   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.2208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.7542    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0042   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -3.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -0.6167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6917    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5292   -4.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6917   -6.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7542   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -3.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -6.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1792   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9667   -4.0792    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  2  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13  4  2  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16  6  2  0     0  0
 17 12  2  0     0  0
 18  3  1  0     0  0
 19 18  1  0     0  0
 20 23  1  0     0  0
 21  7  2  0     0  0
 22  9  2  0     0  0
 23 19  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 20  1  0     0  0
 27 20  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 25  2  0     0  0
 31 24  2  0     0  0
  7  9  1  0     0  0
 14 15  2  0     0  0
 28 29  2  0     0  0
 12  8  1  0     0  0
 31 30  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7

><pIC50 value against TTDC00178>
7

$$$$

          11280715262D 1   1.00000     0.00000     0

 47 55  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -8.0542    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2042   -8.0625    0.0000 O   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 26  1  0     0  0
 25 20  1  0     0  0
 26 34  1  0     0  0
 27 20  2  0     0  0
 28 21  2  0     0  0
 29 24  2  0     0  0
 10 30  1  1     0  0
 31 25  2  0     0  0
 32 25  1  0     0  0
  1 33  1  6     0  0
 34 32  2  0     0  0
 35 31  1  0     0  0
 36 24  1  0     0  0
 37 15  1  0     0  0
 38 14  1  0     0  0
 39 17  1  0     0  0
 40 18  1  0     0  0
 41 19  1  0     0  0
 42 30  1  0     0  0
 43 44  1  0     0  0
 44 37  2  0     0  0
 45 38  2  0     0  0
 46 45  1  0     0  0
  6 47  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 39  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 35 26  2  0     0  0
 43 40  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.20760831050175

><pIC50 value against TTDC00178>
7.20760831050175

$$$$

          11280715372D 1   1.00000     0.00000     0

 34 39  0     0  0            999 V2000
    4.7500   -1.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -2.5792    0.0000 N   0  0  3  0  0  0           0  0  0
    4.4667   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4750   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2792    0.8833    0.0000 N   0  0  0  0  0  0           0  0  0
    3.4750   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7625   -3.0917    0.0000 S   0  0  0  0  0  0           0  0  0
    6.0042   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000    0.7458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9417   -6.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7667   -6.1500    0.0000 N   0  0  0  0  0  0           0  0  0
    6.5792   -3.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7917   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7000   -6.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0792    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.6875    1.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6875   -5.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5250   -3.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -3.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -6.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1625   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0417   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1750   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -3.4167    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  2  1  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  3  1  0     0  0
 10  5  1  0     0  0
 11  5  2  0     0  0
 12 13  1  0     0  0
 13  4  2  0     0  0
 14 21  1  0     0  0
 15 14  2  0     0  0
 16 10  1  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19  6  2  0     0  0
 20 12  2  0     0  0
 21 30  1  0     0  0
 22  3  1  0     0  0
 23  7  2  0     0  0
 24  9  2  0     0  0
 25 22  1  0     0  0
 26 15  1  0     0  0
 27 18  1  0     0  0
 28 16  1  0     0  0
 29 17  1  0     0  0
 30 25  1  0     0  0
 31 23  1  0     0  0
 32 24  1  0     0  0
 33 29  2  0     0  0
 34 28  2  0     0  0
  7  9  1  0     0  0
 16 17  2  0     0  0
 31 32  2  0     0  0
 12  8  1  0     0  0
 34 33  1  0     0  0
 27 26  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7.52287874528034

><pIC50 value against TTDC00178>
7.52287874528034

$$$$

          11280715152D 1   1.00000     0.00000     0

 32 37  0     0  0            999 V2000
    4.4792   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542   -2.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9667   -3.7917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5917   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2167   -2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -3.2750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.1167   -3.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -2.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -4.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    6.4125   -0.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8292   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3250   -4.1500    0.0000 C   0  0  3  0  0  0           0  0  0
    2.3542   -3.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2042   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -5.2000    0.0000 N   0  0  0  0  0  0           0  0  0
    8.2292   -2.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9292   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0500   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5667   -1.7250    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  2  1  0     0  0
  5  3  2  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  1  1  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  3  1  0     0  0
 12 10  1  0     0  0
 13 11  2  0     0  0
 14  4  1  0     0  0
 15 14  2  0     0  0
 16  6  1  0     0  0
 17  5  1  0     0  0
 18  8  2  0     0  0
 19  7  2  0     0  0
 20 23  1  0     0  0
 21 12  1  0     0  0
 22 11  1  0     0  0
 23 17  1  0     0  0
 24 13  1  0     0  0
 25 14  1  0     0  0
 26 28  1  0     0  0
 27 15  1  0     0  0
 28 23  1  0     0  0
 29 22  2  0     0  0
 30 29  1  0     0  0
 31 25  2  0     0  0
 32 31  1  0     0  0
  7  9  1  0     0  0
 13  6  1  0     0  0
 12 15  1  0     0  0
 30 24  2  0     0  0
 16 20  1  0     0  0
 27 32  2  0     0  0
M  END

><pIC50 value against TTDC00182>
8.31875876262441

><pIC50 value against TTDC00178>
7.92081875395237

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 S   0  0  3  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -6.6917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -5.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  9  1  0     0  0
  9  1  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12 20  1  0     0  0
 13 14  1  0     0  0
 14 11  2  0     0  0
 15  2  1  0     0  0
 16  3  1  0     0  0
 17  8  1  0     0  0
 18 16  2  0     0  0
 19 15  2  0     0  0
  8 20  1  1     0  0
 21 13  1  0     0  0
 22 23  1  0     0  0
 23 14  1  0     0  0
 24 12  2  0     0  0
 25 12  2  0     0  0
 26 21  2  0     0  0
  9 27  1  1     0  0
  1 28  1  6     0  0
 29 12  1  0     0  0
 30 15  1  0     0  0
 31 16  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 20  1  0     0  0
 35 27  1  0     0  0
 36 31  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 17  1  0     0  0
 19 11  1  0     0  0
  3  5  1  0     0  0
 10 18  1  0     0  0
 38 33  2  0     0  0
 10 13  2  0     0  0
 22 21  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.09151498112135

><pIC50 value against TTDC00178>
7.09151498112135

$$$$

          11280715372D 1   1.00000     0.00000     0

 36 40  0     0  0            999 V2000
    4.9042   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6292   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4292   -2.1792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3667    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0542    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6167   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417    1.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542    1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -2.6875    0.0000 S   0  0  0  0  0  0           0  0  0
    6.1667   -1.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5042   -6.3625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9292   -6.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4292   -7.4625    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7417   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167   -0.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.9542   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2417    0.4458    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8417    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.6792   -2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -4.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4667   -5.3750    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9167   -0.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9167   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417   -3.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -3.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2042   -1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -3.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3292   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14 17  1  0     0  0
 15 14  1  0     0  0
 16  5  1  0     0  0
 17 25  1  0     0  0
 18 15  3  0     0  0
 19 12  1  0     0  0
 20 16  3  0     0  0
 21 13  1  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24  4  1  0     0  0
 25 32  1  0     0  0
 26 17  2  0     0  0
 27 10  2  0     0  0
 28 11  2  0     0  0
 29 24  1  0     0  0
 30 19  2  0     0  0
 31 21  2  0     0  0
 32 29  1  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 30  1  0     0  0
 36 31  1  0     0  0
 10 11  1  0     0  0
 19 21  1  0     0  0
 33 34  2  0     0  0
  9  8  1  0     0  0
 35 36  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.48148606012211

><pIC50 value against TTDC00178>
7.48148606012211

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 21  2  0     0  0
 25 20  2  0     0  0
 26 21  1  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 15  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 26  1  0     0  0
 35 27  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 22 20  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.38721614328026

><pIC50 value against TTDC00178>
7.38721614328026

$$$$

          11280715262D 1   1.00000     0.00000     0

 39 46  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 22  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 14  1  0     0  0
 29 15  1  0     0  0
 30 18  1  0     0  0
 31 17  1  0     0  0
 32 20  1  0     0  0
 33 23  1  0     0  0
 34 26  1  0     0  0
 35 36  1  0     0  0
 36 29  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
  6 39  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.1249387366083

><pIC50 value against TTDC00178>
7.1249387366083

$$$$

          11280715092D 1   1.00000     0.00000     0

 22 24  0     0  0            999 V2000
    0.8917    0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2417    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5250    2.2458    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.5583    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750    1.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3500    2.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    0.8542    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3167    0.0083    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.1458    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7500    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3500    1.1375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8500   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6125   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -1.3250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9375    1.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    2.6250    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7458   -0.5792    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5333    3.2083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.1542    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  1  1  0     0  0
  6  5  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11  4  1  0     0  0
 12  5  2  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 14  1  0     0  0
 16 10  1  0     0  0
 17 11  2  0     0  0
 18 17  1  0     0  0
 19 10  1  0     0  0
 20 17  1  0     0  0
 21 19  1  0     0  0
 22 20  1  0     0  0
  6  3  1  0     0  0
 15 13  2  0     0  0
 16 18  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.72124639904717

><pIC50 value against TTDC00178>
5.72124639904717

$$$$

          11280714502D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
    3.1542   -1.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3167   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -1.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    5.2917   -1.1417    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -4.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8667   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -2.3792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -1.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.4417   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -0.3292    0.0000 C   0  0  3  0  0  0           0  0  0
    2.4417   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4417   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417   -3.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542   -4.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417    0.0833    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  1  0     0  0
  8  4  2  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  4  1  0     0  0
 12  2  2  0     0  0
 13  7  1  0     0  0
 14  1  1  0     0  0
  6 15  1  1     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 13 20  1  6     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 13 11  1  0     0  0
 19 10  2  0     0  0
  9  8  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7.96018944585165

><pIC50 value against TTDC00178>
8.06048074738138

$$$$

  SciTegic01161211242D

 67 73  0  0  0  0            999 V2000
    8.3163    0.2947    0.0000 C   0  0  2  0  0  0
    7.6018    0.7071    0.0000 O   0  0
    6.8873    0.2946    0.0000 C   0  0  1  0  0  0
    6.8873   -0.5304    0.0000 C   0  0  2  0  0  0
    7.6018   -0.9429    0.0000 C   0  0  1  0  0  0
    8.3163   -0.5303    0.0000 C   0  0  1  0  0  0
    6.1728    0.7071    0.0000 C   0  0
    6.1728    1.5321    0.0000 O   0  0
    9.0307    0.7072    0.0000 O   0  0
    9.7452    0.2947    0.0000 C   0  0
   10.4597    0.7072    0.0000 C   0  0
    9.7452   -0.5303    0.0000 O   0  0
   11.1742    0.2946    0.0000 C   0  0
   11.8886    0.7071    0.0000 C   0  0
   11.8886    1.5322    0.0000 C   0  0
   11.1741    1.9447    0.0000 C   0  0
   10.4597    1.5322    0.0000 C   0  0
   12.6031    1.9447    0.0000 O   0  0
   12.6031    0.2946    0.0000 O   0  0
   11.1741    2.7697    0.0000 O   0  0
    9.0307   -0.9429    0.0000 O   0  0
    7.6018   -1.7679    0.0000 O   0  0
    6.1728   -0.9429    0.0000 O   0  0
    8.4562    3.0938    0.0000 C   0  0
    8.0437    3.8082    0.0000 C   0  0
    9.2687    3.2372    0.0000 O   0  0
    5.2446    3.0938    0.0000 C   0  0
    5.6480    3.8134    0.0000 C   0  0
    4.4197    3.0833    0.0000 O   0  0
    6.0606    4.5279    0.0000 C   0  0
    5.6480    5.2423    0.0000 C   0  0
    4.8230    5.2423    0.0000 C   0  0
    4.4105    4.5279    0.0000 C   0  0
    4.8230    3.8134    0.0000 C   0  0
    9.2813    4.5227    0.0000 C   0  0
    8.8688    5.2372    0.0000 C   0  0
    8.0437    5.2372    0.0000 C   0  0
    7.6312    4.5227    0.0000 C   0  0
    8.8688    3.8082    0.0000 C   0  0
   10.1063    4.5227    0.0000 O   0  0
    7.6313    5.9516    0.0000 O   0  0
    9.2813    5.9516    0.0000 O   0  0
    6.0605    5.9568    0.0000 O   0  0
    4.4105    5.9568    0.0000 O   0  0
    3.5855    4.5279    0.0000 O   0  0
    6.1728   -1.7679    0.0000 C   0  0
    5.4583   -2.1804    0.0000 C   0  0
    6.8872   -2.1804    0.0000 O   0  0
    9.0306   -1.7679    0.0000 C   0  0
    9.7450   -2.1805    0.0000 C   0  0
    8.3161   -2.1803    0.0000 O   0  0
    9.7449   -3.0055    0.0000 C   0  0
   10.4593   -3.4181    0.0000 C   0  0
   11.1738   -3.0057    0.0000 C   0  0
   11.1740   -2.1807    0.0000 C   0  0
   10.4595   -1.7681    0.0000 C   0  0
    4.7438   -1.7678    0.0000 C   0  0
    4.0294   -2.1803    0.0000 C   0  0
    4.0294   -3.0054    0.0000 C   0  0
    4.7438   -3.4179    0.0000 C   0  0
    5.4583   -3.0054    0.0000 C   0  0
    3.3149   -1.7678    0.0000 O   0  0
    3.3149   -3.4178    0.0000 O   0  0
    4.7438   -4.2429    0.0000 O   0  0
   10.4592   -4.2431    0.0000 O   0  0
   11.8882   -3.4183    0.0000 O   0  0
   11.8885   -1.7683    0.0000 O   0  0
  1  2  1  0
  6  1  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  3  7  1  1
  7  8  1  0
  1  9  1  1
  9 10  1  0
 10 11  1  0
 10 12  2  0
 11 13  2  0
 11 17  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 15 18  1  0
 14 19  1  0
 16 20  1  0
  6 21  1  6
  5 22  1  1
  4 23  1  6
 24 22  1  0
 24 25  1  0
 24 26  2  0
 27  8  1  0
 27 28  1  0
 27 29  2  0
 34 28  2  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 38 25  2  0
 25 39  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 39 35  2  0
 30 38  1  0
 35 40  1  0
 37 41  1  0
 36 42  1  0
 31 43  1  0
 32 44  1  0
 33 45  1  0
 23 46  1  0
 46 47  1  0
 46 48  2  0
 21 49  1  0
 49 50  1  0
 49 51  2  0
 50 52  1  0
 50 56  2  0
 52 53  2  0
 53 54  1  0
 54 55  2  0
 55 56  1  0
 47 57  1  0
 47 61  2  0
 57 58  2  0
 58 59  1  0
 59 60  2  0
 60 61  1  0
 58 62  1  0
 59 63  1  0
 60 64  1  0
 53 65  1  0
 54 66  1  0
 55 67  1  0
M  END

><pIC50 value against TTDC00182>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          11280715332D 1   1.00000     0.00000     0

 24 29  0     0  0            999 V2000
    1.9917   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7000   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8667   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4917   -2.7417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8792    0.2083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7292   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667    0.6333    0.0000 N   0  0  0  0  0  0           0  0  0
    3.9875   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4167   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1375   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542    0.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0167   -1.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042   -2.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9167   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3875   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5417   -1.9250    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  6  2  0     0  0
  5  2  2  0     0  0
  6  3  1  0     0  0
  7  1  1  0     0  0
  8  4  1  0     0  0
  9  3  1  0     0  0
 10 15  1  0     0  0
 11  5  1  0     0  0
 12  7  1  0     0  0
 13  2  1  0     0  0
 14 13  1  0     0  0
 15  6  1  0     0  0
 16  8  2  0     0  0
 17  9  2  0     0  0
 18 11  1  0     0  0
 19 12  2  0     0  0
 20 14  1  0     0  0
 21 17  1  0     0  0
 22 18  2  0     0  0
 23 19  1  0     0  0
 24 20  2  0     0  0
  9 12  1  0     0  0
  5  4  1  0     0  0
 14 11  2  0     0  0
 21 23  2  0     0  0
  8 10  1  0     0  0
 24 22  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.92226882034761

><pIC50 value against TTDC00178>
5.92226882034761

$$$$

  SciTegic01161211242D

 33 38  0  0  0  0            999 V2000
   14.3215  -16.0293    0.0000 C   0  0
   14.3227  -16.8571    0.0000 C   0  0
   13.6075  -17.2701    0.0000 C   0  0
   13.6093  -15.6163    0.0000 C   0  0
   12.8935  -16.0257    0.0000 C   0  0
   12.8932  -16.8571    0.0000 C   0  0
   12.1024  -17.1138    0.0000 N   0  0
   11.6137  -16.4410    0.0000 C   0  0
   12.1028  -15.7685    0.0000 C   0  0
   11.6979  -15.0497    0.0000 C   0  0
   10.1645  -15.4538    0.0000 C   0  0
   10.8765  -15.0371    0.0000 C   0  0
   11.9684  -14.2689    0.0000 C   0  0
   11.3083  -13.7738    0.0000 N   0  0
   10.6336  -14.2486    0.0000 C   0  0
   12.6775  -13.8490    0.0000 O   0  0
    9.9135  -13.8323    0.0000 O   0  0
    9.4493  -15.0438    0.0000 C   0  0
    8.7376  -15.4598    0.0000 C   0  0
    8.7419  -16.2858    0.0000 C   0  0
   10.1726  -16.2757    0.0000 C   0  0
    9.4655  -16.6895    0.0000 C   0  0
    9.4712  -17.5070    0.0000 C   0  0
   10.1835  -17.9115    0.0000 C   0  0
   10.8913  -17.4926    0.0000 C   0  0
   10.8820  -16.6766    0.0000 C   0  0
    8.0247  -15.0523    0.0000 N   0  0
    8.0223  -14.2259    0.0000 C   0  0
    7.3095  -13.8170    0.0000 C   0  0
    6.5944  -14.2300    0.0000 N   0  0
    6.5968  -15.0565    0.0000 C   0  0
    7.3143  -15.4699    0.0000 C   0  0
    5.8789  -13.8184    0.0000 C   0  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 22  1  0
 21 11  1  0
  4  1  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 12 10  2  0
 25 26  1  0
 26 21  2  0
 27 28  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 19 27  1  0
 15 12  1  0
 30 33  1  0
M  END

><pIC50 value against TTDC00182>
9.04575749056067

><pIC50 value against TTDC00178>
8.31875876262441

$$$$

          11280715372D 1   1.00000     0.00000     0

 32 36  0     0  0            999 V2000
    0.9292   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -5.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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    2.8625   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.4625   -5.3042    0.0000 C   0  0  0  0  0  0           0  0  0
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 10  5  1  0     0  0
 11 13  1  0     0  0
 12  5  2  0     0  0
 13  4  2  0     0  0
 14 21  1  0     0  0
 15 10  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18  6  2  0     0  0
 19 11  2  0     0  0
 20  3  1  0     0  0
 21 28  1  0     0  0
 22 14  1  0     0  0
 23  7  2  0     0  0
 24  9  2  0     0  0
 25 20  1  0     0  0
 26 15  1  0     0  0
 27 16  1  0     0  0
 28 25  1  0     0  0
 29 23  1  0     0  0
 30 24  1  0     0  0
 31 27  2  0     0  0
 32 26  2  0     0  0
  7  9  1  0     0  0
 15 16  2  0     0  0
 29 30  2  0     0  0
 11  8  1  0     0  0
 32 31  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7.69897000433602

><pIC50 value against TTDC00178>
7.69897000433602

$$$$

          11280715362D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    5.1000   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6125   -2.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.5542   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8125   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250    0.7958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4417    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8250   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -3.1792    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3500   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2792   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3125   -5.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.4250   -0.0542    0.0000 O   0  0  0  0  0  0           0  0  0
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    6.0375    1.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0292   -5.4667    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -6.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1000   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -2.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3250   -4.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5125   -3.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9375   -2.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5875   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -1.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3125   -3.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5250   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15 23  1  0     0  0
 16 12  1  0     0  0
 17 14  3  0     0  0
 18 13  1  0     0  0
 19  6  2  0     0  0
 20 15  2  0     0  0
 21  9  2  0     0  0
 22  4  1  0     0  0
 23 30  1  0     0  0
 24 15  1  0     0  0
 25 10  2  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 29  2  0     0  0
 10 11  1  0     0  0
 16 18  2  0     0  0
 31 32  2  0     0  0
  9  8  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7.69897000433602

><pIC50 value against TTDC00178>
7.69897000433602

$$$$

          11280715262D 1   1.00000     0.00000     0

 47 54  0     1  0            999 V2000
    5.9542   -2.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3042   -2.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3667   -1.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.7875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2417   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.6125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8042    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.4417    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -7.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.6292   -7.7042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4667   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0542   -7.5917    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -7.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    7.8167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -7.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167   -6.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -8.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.7875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
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  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 23  1  0     0  0
 22 20  1  0     0  0
 23 13  1  0     0  0
 24 25  1  0     0  0
 25 27  1  0     0  0
 26 24  1  0     0  0
 27 22  1  0     0  0
 28 19  2  0     0  0
 29 24  2  0     0  0
 30 22  2  0     0  0
 10 31  1  1     0  0
  1 32  1  6     0  0
 33 26  1  0     0  0
 34 14  1  0     0  0
 35 15  1  0     0  0
 36 18  1  0     0  0
 37 17  1  0     0  0
 38 20  1  0     0  0
 39 33  1  0     0  0
 40 33  1  0     0  0
 41 33  1  0     0  0
 42 31  1  0     0  0
 43 44  1  0     0  0
 44 35  2  0     0  0
 45 34  2  0     0  0
 46 45  1  0     0  0
  6 47  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 37  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 43 36  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.19382002601611

><pIC50 value against TTDC00178>
7.19382002601611

$$$$

          11280715262D 1   1.00000     0.00000     0

 46 54  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
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    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -7.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  1  0     0  0
 25 20  2  0     0  0
 26 21  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 24  1  0     0  0
 30 24  2  0     0  0
 31 15  1  0     0  0
 32 14  1  0     0  0
 33 36  2  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 30  1  0     0  0
 37 29  2  0     0  0
 38 19  1  0     0  0
 39 33  1  0     0  0
 40 27  1  0     0  0
 41 39  1  0     0  0
 42 45  1  0     0  0
 43 44  1  0     0  0
 44 31  2  0     0  0
 45 32  2  0     0  0
  6 46  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 42 35  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 37 33  1  0     0  0
 43 34  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.56863623584101

><pIC50 value against TTDC00178>
6.56863623584101

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7000   -6.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 21  1  0     0  0
 21 12  1  0     0  0
 22 23  3  0     0  0
 23 28  1  0     0  0
 18 24  1  1     0  0
 25 19  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 33  1  0     0  0
 29 14  1  0     0  0
 30 13  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 24  1  0     0  0
 34 24  1  0     0  0
 35 26  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.72124639904717

><pIC50 value against TTDC00178>
6.72124639904717

$$$$

  CDK    10/7/09,10:42

 31 34  0  0  0  0  0  0  0  0999 V2000
   12.0621  -20.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8839  -20.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3014  -19.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1274  -19.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5358  -20.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9533  -19.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0981  -18.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7264  -19.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1183  -20.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2923  -20.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756  -21.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9554  -21.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6251  -22.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2418  -22.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1646  -23.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586  -22.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6948  -22.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -22.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6272  -21.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0831  -22.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9522  -23.7633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9511  -23.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8203  -22.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4704  -20.9089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309  -18.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4215  -18.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7047  -18.7187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4250  -17.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0413  -21.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3568  -20.3443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9437  -21.0025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0 
  2  3  1  0  0  0  0 
  3  4  1  0  0  0  0 
  4  5  1  0  0  0  0 
  5  6  1  0  0  0  0 
  4  6  1  0  0  0  0 
  6  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  9 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
 10 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
 12 13  2  0  0  0  0 
 13 14  1  0  0  0  0 
 14 15  2  0  0  0  0 
 14 16  1  0  0  0  0 
 11 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
 18 19  2  0  0  0  0 
  9 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 20 21  1  0  0  0  0 
 16 22  1  1  0  0  0 
 13 23  1  0  0  0  0 
 10 24  1  6  0  0  0 
  4 25  1  6  0  0  0 
 25 26  1  0  0  0  0 
 26 27  2  0  0  0  0 
 26 28  1  0  0  0  0 
 11 29  1  6  0  0  0 
  5 30  1  6  0  0  0 
  9 31  1  1  0  0  0 
M  END

><pIC50 value against TTDC00182>
6.72124639904717

><pIC50 value against TTDC00178>
6.72124639904717

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    5.1042   -1.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 15  2  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 12  2  0     0  0
  1 23  1  6     0  0
 24 17  1  0     0  0
 21 25  1  1     0  0
 16 26  1  1     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
 17 38  1  6     0  0
  7 20  1  0     0  0
 18  9  1  0     0  0
  3  5  1  0     0  0
 10 19  1  0     0  0
 34 29  2  0     0  0
 10 11  2  0     0  0
 13 17  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.62893213772826

><pIC50 value against TTDC00178>
6.62893213772826

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    5.1042   -1.1250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  9  2  0     0  0
  9  4  1  0     0  0
 10  5  1  0     0  0
 11  8  1  0     0  0
 12  8  1  0     0  0
 13 12  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 15  2  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 12  2  0     0  0
  1 23  1  6     0  0
 24 17  1  0     0  0
 21 25  1  1     0  0
 16 26  1  1     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
 17 38  1  1     0  0
  7 20  1  0     0  0
 18  9  1  0     0  0
  3  5  1  0     0  0
 10 19  1  0     0  0
 34 29  2  0     0  0
 10 11  2  0     0  0
 13 17  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.01772876696043

><pIC50 value against TTDC00178>
7.01772876696043

$$$$

  SciTegic12111210002D

 28 31  0  0  0  0            999 V2000
   -2.4750   -1.2670    0.0000 C   0  0
   -3.1894   -0.8545    0.0000 C   0  0
   -3.9040   -1.2670    0.0000 C   0  0
   -3.9040   -2.0920    0.0000 C   0  0
   -3.1894   -2.5045    0.0000 C   0  0
   -2.4750   -2.0920    0.0000 C   0  0
   -1.7605   -2.5045    0.0000 C   0  0
   -1.0460   -2.0920    0.0000 C   0  0
   -1.0460   -1.2670    0.0000 C   0  0
   -1.7605   -0.8545    0.0000 O   0  0
   -4.6185   -0.8545    0.0000 O   0  0
   -3.1894   -3.3295    0.0000 O   0  0
   -1.7605   -3.3295    0.0000 O   0  0
   -0.3316   -0.0295    0.0000 C   0  0
   -1.0460    0.3830    0.0000 Cl  0  0
   -0.3316   -0.8545    0.0000 C   0  0
    0.3829   -1.2670    0.0000 C   0  0
    1.0974   -0.8545    0.0000 C   0  0
    1.0974   -0.0295    0.0000 C   0  0
    0.3829    0.3830    0.0000 C   0  0
   -3.1894   -0.0295    0.0000 C   0  0  1  0  0  0
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   -4.4270    0.6850    0.0000 C   0  0
   -4.0144   -0.0295    0.0000 C   0  0
   -2.7770    0.6850    0.0000 C   0  0  1  0  0  0
   -3.1895    1.3995    0.0000 C   0  0
   -2.1936    0.1016    0.0000 O   0  0
   -4.5978    1.9829    0.0000 C   0  0
  1  2  1  0
  1  6  2  0
  1 10  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  3 11  1  0
  5 12  1  0
  7 13  2  0
  9 16  1  0
  9 10  1  0
 14 15  1  0
 14 16  2  0
 14 20  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 21  2  1  1
 24 21  1  0
 21 25  1  0
 22 23  1  0
 22 26  1  0
 23 24  1  0
 25 26  1  0
 25 27  1  1
 22 28  1  0
M  END

><pIC50 value against TTDC00182>
5.55284196865778

><pIC50 value against TTDC00178>
5

$$$$

  SciTegic01161211242D

 29 33  0  0  0  0            999 V2000
    3.6612  -16.6188    0.0000 C   0  0
    3.6623  -17.4465    0.0000 C   0  0
    2.9472  -17.8595    0.0000 C   0  0
    2.9490  -16.2059    0.0000 C   0  0
    2.2334  -16.6151    0.0000 C   0  0
    2.2332  -17.4466    0.0000 C   0  0
    1.4424  -17.7033    0.0000 N   0  0
    0.9539  -17.0305    0.0000 C   0  0
    1.4428  -16.3580    0.0000 C   0  0
    1.0379  -15.6393    0.0000 C   0  0
   -0.1882  -16.3455    0.0000 C   0  0
    0.2168  -15.6268    0.0000 C   0  0
    1.3084  -14.8587    0.0000 C   0  0
    0.6483  -14.3637    0.0000 N   0  0
   -0.0262  -14.8385    0.0000 C   0  0
    2.0175  -14.4388    0.0000 O   0  0
   -0.7461  -14.4222    0.0000 O   0  0
   -1.0123  -16.3521    0.0000 C   0  0
   -1.4171  -17.0701    0.0000 C   0  0
   -0.9970  -17.7811    0.0000 C   0  0
   -0.1679  -17.7696    0.0000 C   0  0
    0.2332  -17.0511    0.0000 C   0  0
   -2.2457  -17.0817    0.0000 N   0  0
   -2.6643  -16.3694    0.0000 C   0  0
   -3.4859  -16.3757    0.0000 C   0  0
   -3.8953  -17.0928    0.0000 N   0  0
   -3.4766  -17.8051    0.0000 C   0  0
   -2.6486  -17.8004    0.0000 C   0  0
   -4.7205  -17.0980    0.0000 C   0  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 22 11  1  0
 23 24  1  0
  5  6  1  0
 11 12  1  0
 12 10  2  0
  2  3  1  0
  3  6  2  0
 23 28  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 19 23  1  0
  1  2  2  0
 26 29  1  0
M  END

><pIC50 value against TTDC00182>
8.14874165128093

><pIC50 value against TTDC00178>
7.11918640771921

$$$$

          11280714502D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    2.6417   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    2.2375   -2.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1875   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.8917   -4.1917    0.0000 C   0  0  2  0  0  0           0  0  0
    2.8042   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750   -3.4042    0.0000 C   0  0  2  0  0  0           0  0  0
    3.6375   -2.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3042   -2.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7167   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8625   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9417   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8792   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625    0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.6833    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1750   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6292    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3000   -4.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7542    0.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1667   -5.4292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9250   -3.8125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -4.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7417   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6875   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9667   -0.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -4.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2125   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.2292    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  1  1     0  0
  6  3  1  1     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 14  2  0     0  0
 17 15  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  6     0  0
 21 13  1  0     0  0
  4 22  1  1     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31 26  1  0     0  0
 32 35  1  0     0  0
 33 34  1  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
 12  6  1  0     0  0
 10 16  1  0     0  0
  7  3  1  0     0  0
  9 17  1  0     0  0
 30 33  2  0     0  0
  9 11  2  0     0  0
 18 19  1  0     0  0
 32 29  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.48148606012211

><pIC50 value against TTDC00178>
7.48148606012211

$$$$

          11280714542D 1   1.00000     0.00000     0

 68 76  0     1  0            999 V2000
    5.4667   -1.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5000    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667   -0.8042    0.0000 C   0  0  3  0  0  0           0  0  0
    7.2167    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3167   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6375    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3042   -3.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -0.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -0.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4625   -3.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    1.5542   -4.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5292   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -1.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5500   -6.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750    0.3625    0.0000 C   0  0  2  0  0  0           0  0  0
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    2.3792   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    1.7750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0667   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.0667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.1292   -4.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -3.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -3.9167    0.0000 O   0  0  0  0  0  0           0  0  0
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   10.0542   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6250   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5542   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -6.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.3375   -4.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8292   -7.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417   -3.1917    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.7625   -3.2000    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.5750   -3.1875    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.5958   -7.2917    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.8417   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.8792    1.3958    0.0000 H   0  0  0  0  0  0           0  0  0
  2 21  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5 13  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  5  1  0     0  0
  9  7  1  0     0  0
 10 15  2  0     0  0
 11 10  1  0     0  0
 12 17  1  0     0  0
 13 18  1  0     0  0
 14  1  1  0     0  0
 15 23  1  0     0  0
 16 27  1  0     0  0
 17  3  1  0     0  0
 18  1  1  0     0  0
 19 38  1  0     0  0
 20  2  2  0     0  0
 21  3  1  0     0  0
 22 14  1  0     0  0
 23 22  1  0     0  0
 24  6  1  0     0  0
 25  8  2  0     0  0
 26  7  1  0     0  0
 27 33  1  0     0  0
 28 20  1  0     0  0
 29 25  1  0     0  0
 30 11  2  0     0  0
 31 10  1  0     0  0
 32  9  2  0     0  0
 33 34  1  0     0  0
 34 14  1  0     0  0
 35 30  1  0     0  0
 36 44  1  0     0  0
 37 32  1  0     0  0
 38 45  1  0     0  0
 39 16  2  0     0  0
 40 15  1  0     0  0
 41 19  2  0     0  0
 42 39  1  0     0  0
 43 41  1  0     0  0
 44 40  2  0     0  0
 45 46  1  0     0  0
 46 34  1  0     0  0
 47 13  2  0     0  0
 48 12  2  0     0  0
 49 23  2  0     0  0
 50 27  2  0     0  0
 51 38  2  0     0  0
 52 20  1  0     0  0
 53 24  1  0     0  0
 54 25  1  0     0  0
 55 26  1  0     0  0
 56 31  1  0     0  0
 57 30  1  0     0  0
 58 32  1  0     0  0
 59 28  1  0     0  0
 60 29  1  0     0  0
 21 61  1  6     0  0
 62 36  1  0     0  0
 63 37  1  0     0  0
 64 35  1  0     0  0
 65 43  1  0     0  0
 66 42  1  0     0  0
 67 44  1  0     0  0
 21 68  1  1     0  0
  4 12  1  0     0  0
  4  6  2  0     0  0
 16  9  1  0     0  0
 24 28  2  0     0  0
 26 29  2  0     0  0
 11 19  1  0     0  0
 37 42  2  0     0  0
 31 36  2  0     0  0
 43 35  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.09691001300806

><pIC50 value against TTDC00178>
5.09691001300806

$$$$

          11280715292D 1   1.00000     0.00000     0

 36 43  0     1  0            999 V2000
    5.9667   -5.5750    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0667   -4.7542    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1792   -4.8625    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4917   -4.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6667   -4.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4042   -5.6542    0.0000 C   0  0  1  0  0  0           0  0  0
    4.2292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8792   -3.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6042   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4417   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -6.4000    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6917   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4417   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -6.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3167   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9667   -1.4917    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6667   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5292   -1.7792    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.6042   -5.8667    0.0000 H   0  0  0  0  0  0           0  0  0
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  7 35  1  6     0  0
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 17  7  1  0     0  0
  9 15  1  0     0  0
  3  5  1  0     0  0
 16  8  1  0     0  0
 29 32  2  0     0  0
  8 10  1  0     0  0
 18 19  1  0     0  0
 33 28  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

          11280715262D 1   1.00000     0.00000     0

 47 55  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
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    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 10  1  1  0     0  0
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 29 19  2  0     0  0
 30 21  2  0     0  0
 31 22  2  0     0  0
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  1 33  1  6     0  0
 34 14  1  0     0  0
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 37 17  1  0     0  0
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  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 37  2  0     0  0
  8 11  2  0     0  0
 23 22  1  0     0  0
 43 36  2  0     0  0
 26 40  1  0     0  0
M  CHG  2  19   1  28  -1
M  END

><pIC50 value against TTDC00182>
7.20065945054642

><pIC50 value against TTDC00178>
7.20065945054642

$$$$

          11280716002D 1   1.00000     0.00000     0

 96 97  0     1  0            999 V2000
   -2.0833   -7.0000    0.0000 S   0  0  3  0  0  0           0  0  0
   -1.4750   -7.0000    0.0000 N   0  0  0  0  0  0           0  0  0
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    4.2167   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7667   -7.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3167   -6.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9583   -6.7000    0.0000 C   0  0  2  0  0  0           0  0  0
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 89 91  1  0     0  0
 90 92  1  0     0  0
 91 77  1  0     0  0
 92 82  1  0     0  0
 93 79  1  0     0  0
 94 80  1  0     0  0
 95 81  1  0     0  0
 96 78  1  0     0  0
 84 61  1  0     0  0
 54 72  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.15490195998574

><pIC50 value against TTDC00178>
5.15490195998574

$$$$

          11280714512D 1   1.00000     0.00000     0

 32 30  0     0  0            999 V2000
   -0.0125   -5.2417    0.0000 N   0  3  3  0  0  0           0  0  0
    2.5250   -4.1792    0.0000 I   0  5  0  0  0  0           0  0  0
   -0.8375   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2458   -4.5167    0.0000 C   0  0  3  0  0  0           0  0  0
   -0.0083   -3.8125    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8125   -5.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2250   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0708   -4.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4625   -6.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4042   -4.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3917   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8333   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0500   -5.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5750   -3.2292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4833   -3.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3667   -3.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5750   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9917   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3250   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1167   -2.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -2.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0750   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -1.9542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4500   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -1.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8250   -1.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6167   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2000   -0.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417   -3.0667    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3750   -0.4667    0.0000 C   0  0  0  0  0  0           0  0  0
  3  1  1  0     0  0
  4  3  1  0     0  0
  5 12  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  4  1  0     0  0
  9 13  1  0     0  0
 10  1  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  5  1  0     0  0
 15  8  1  0     0  0
 16 14  1  0     0  0
 17 18  1  0     0  0
 18 29  1  0     0  0
 19 31  1  0     0  0
 20 19  1  0     0  0
 21 20  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 23  1  0     0  0
 25 24  1  0     0  0
 26 25  1  0     0  0
 27 26  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 16  1  0     0  0
 31 30  1  0     0  0
 32 17  1  0     0  0
M  CHG  2   1   1   2  -1
M  END

><pIC50 value against TTDC00182>
5.30102999566398

><pIC50 value against TTDC00178>
5.30102999566398

$$$$

          11280715082D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    1.2375    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5875    1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    2.2708    0.0000 N   0  0  0  0  0  0           0  0  0
    1.9167    1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917    2.2458    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2083    1.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042   -0.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6667    0.0333    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.7958    1.8500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6917    1.1708    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1917   -0.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9542   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7542   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5958    2.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4083    0.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5958    1.6250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1833    3.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7958    0.8250    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  4  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  7  1  0     0  0
  9  8  1  0     0  0
 10  6  2  0     0  0
 11  4  2  0     0  0
 12  9  1  0     0  0
 13  8  2  0     0  0
 14 13  1  0     0  0
 15 10  1  0     0  0
 16  6  1  0     0  0
 17 10  1  0     0  0
 18 15  1  0     0  0
 19 16  2  0     0  0
 20 19  1  0     0  0
  5  3  1  0     0  0
 14 12  2  0     0  0
 17 20  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.92081875395237

><pIC50 value against TTDC00178>
5.92081875395237

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    8.8417   -1.7000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6042   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -1.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6167   -2.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5250   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2917   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7167   -0.3667    0.0000 N   0  0  0  0  0  0           0  0  0
   10.2042   -2.6375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9542   -2.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    9.1625   -3.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7375   -3.8292    0.0000 N   0  0  3  0  0  0           0  0  0
   11.5167   -2.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1042   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8542   -2.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292   -3.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -2.3542    0.0000 N   0  0  0  0  0  0           0  0  0
   10.1375    0.0083    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4667   -1.1417    0.0000 O   0  0  0  0  0  0           0  0  0
   10.1167   -5.5167    0.0000 O   0  0  0  0  0  0           0  0  0
   12.0292   -6.5667    0.0000 O   0  0  0  0  0  0           0  0  0
   12.1625   -4.8042    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1625   -3.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0250   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.5167   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1042   -2.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -4.1250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8375   -4.7417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9542   -4.0042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9292   -5.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   12.5542   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   13.3625   -6.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2167   -6.4292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3417   -0.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4292   -2.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5042   -3.7750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  8  1  0     0  0
 10  4  2  0     0  0
 11 10  1  0     0  0
 12 13  1  0     0  0
 13  3  1  0     0  0
 14  4  1  0     0  0
 15 14  1  0     0  0
 16 12  2  0     0  0
 17  5  2  0     0  0
 18  6  2  0     0  0
 19 28  1  0     0  0
 20 33  1  0     0  0
 21 29  1  0     0  0
 22  9  1  0     0  0
 23 11  1  0     0  0
 24 13  2  0     0  0
 25 14  2  0     0  0
 26 15  2  0     0  0
 27 34  2  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
 30 19  1  0     0  0
 31 32  1  0     0  0
 32 21  1  0     0  0
 33 30  1  0     0  0
 34 24  1  0     0  0
 35 25  1  0     0  0
 36 35  2  0     0  0
  7  5  1  0     0  0
 11 15  1  0     0  0
  9 12  1  0     0  0
 36 26  1  0     0  0
 16 27  1  0     0  0
 31 20  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.17198493577602

><pIC50 value against TTDC00178>
6.0783135245164

$$$$

  SciTegic01161211242D

 32 37  0  0  0  0            999 V2000
    2.7028  -22.1159    0.0000 C   0  0
    2.7040  -22.9438    0.0000 C   0  0
    1.9889  -23.3569    0.0000 C   0  0
    1.9907  -21.7030    0.0000 C   0  0
    1.2749  -22.1123    0.0000 C   0  0
    1.2746  -22.9438    0.0000 C   0  0
    0.4838  -23.2005    0.0000 N   0  0
   -0.0049  -22.5277    0.0000 C   0  0
    0.4842  -21.8552    0.0000 C   0  0
    0.0792  -21.1363    0.0000 C   0  0
   -1.4542  -21.5405    0.0000 C   0  0
   -0.7421  -21.1238    0.0000 C   0  0
    0.3498  -20.3556    0.0000 C   0  0
   -0.3104  -19.8605    0.0000 N   0  0
   -0.9850  -20.3354    0.0000 C   0  0
    1.0589  -19.9357    0.0000 O   0  0
   -1.7051  -19.9190    0.0000 O   0  0
   -2.1694  -21.1305    0.0000 N   0  0
   -2.8810  -21.5465    0.0000 C   0  0
   -2.8767  -22.3725    0.0000 N   0  0
   -1.4461  -22.3624    0.0000 C   0  0
   -2.1532  -22.7762    0.0000 C   0  0
   -2.1475  -23.5936    0.0000 C   0  0
   -1.4352  -23.9983    0.0000 C   0  0
   -0.7274  -23.5794    0.0000 C   0  0
   -0.7367  -22.7633    0.0000 C   0  0
   -3.5939  -21.1390    0.0000 N   0  0
   -3.5963  -20.3126    0.0000 C   0  0
   -4.3092  -19.9038    0.0000 C   0  0
   -5.0243  -20.3167    0.0000 O   0  0
   -5.0219  -21.1431    0.0000 C   0  0
   -4.3044  -21.5565    0.0000 C   0  0
 15 12  1  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 22  1  0
 21 11  1  0
  4  1  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  2  0
 23 24  1  0
 11 12  1  0
 24 25  2  0
 12 10  2  0
 25 26  1  0
 26 21  2  0
 27 28  1  0
  2  3  1  0
  3  6  2  0
  1  2  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 27 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 19 27  1  0
M  END

><pIC50 value against TTDC00182>
5.82333006733185

><pIC50 value against TTDC00178>
5.85949195696182

$$$$

          11280715262D 1   1.00000     0.00000     0

 42 50  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -5.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8417   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -7.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4125   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4167   -6.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 12 21  1  1     0  0
 22 13  1  0     0  0
 23 19  2  0     0  0
 24 21  1  0     0  0
 10 25  1  1     0  0
  1 26  1  6     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 17  1  0     0  0
 30 18  1  0     0  0
 31 21  1  0     0  0
 32 24  2  0     0  0
 33 24  1  0     0  0
 34 25  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 33  2  0     0  0
 40 32  1  0     0  0
 41 39  1  0     0  0
  6 42  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 40 41  2  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.20065945054642

><pIC50 value against TTDC00178>
6.20065945054642

$$$$

  SciTegic01161211232D

 34 37  0  0  0  0            999 V2000
    4.1542   -1.1042    0.0000 C   0  0
    4.6417   -1.7792    0.0000 C   0  0
    4.1625   -2.4542    0.0000 N   0  0
    4.7042   -0.4000    0.0000 C   0  0
    4.4542    0.3875    0.0000 C   0  0
    3.3667   -1.3667    0.0000 C   0  0
    5.1167    0.8750    0.0000 N   0  0
    3.3667   -2.2000    0.0000 C   0  0
    5.3792   -1.7500    0.0000 C   0  0
    5.7875    0.3875    0.0000 C   0  0
    5.5292   -0.4000    0.0000 C   0  0
    3.8417   -6.0292    0.0000 C   0  0
    4.6500   -6.2000    0.0000 N   0  0
    5.8292   -1.0667    0.0000 C   0  0
    3.6667    0.6458    0.0000 O   0  0
    6.6417   -1.1125    0.0000 C   0  0
    5.7542   -2.4792    0.0000 C   0  0
    6.5750    0.6458    0.0000 O   0  0
    6.3542   -6.3292    0.0000 Br  0  0
    4.4167   -3.2375    0.0000 C   0  0
    3.5792   -5.2500    0.0000 S   0  0
    6.5667   -2.5167    0.0000 C   0  0
    7.0042   -1.8417    0.0000 C   0  0
    3.2917   -6.6500    0.0000 N   0  0
    2.6500   -0.9542    0.0000 C   0  0
    2.6500   -2.6125    0.0000 C   0  0
    3.8750   -3.8500    0.0000 C   0  0
    4.1292   -4.6292    0.0000 C   0  0
    7.0917   -0.4167    0.0000 C   0  0
    7.8375   -1.8792    0.0000 C   0  0
    1.9375   -1.3667    0.0000 C   0  0
    1.9375   -2.2000    0.0000 C   0  0
    7.9125   -0.4542    0.0000 C   0  0
    8.2792   -1.1875    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  4  1  0
  6  1  1  0
  7  5  1  0
  8  6  1  0
  9  2  1  0
 10 11  1  0
 11  4  2  0
 12 21  1  0
 13 12  2  0
 14  9  1  0
 15  5  2  0
 16 14  2  0
 17  9  2  0
 18 10  2  0
 20  3  1  0
 21 28  1  0
 22 17  1  0
 23 22  2  0
 24 12  1  0
 25  6  2  0
 26  8  2  0
 27 20  1  0
 28 27  1  0
 29 16  1  0
 30 23  1  0
 31 25  1  0
 32 31  2  0
 33 29  2  0
 34 30  2  0
  3  8  1  0
  7 10  1  0
 26 32  1  0
 16 23  1  0
 33 34  1  0
M  END

><pIC50 value against TTDC00182>
8

><pIC50 value against TTDC00178>
8

$$$$

          11280715092D 1   1.00000     0.00000     0

 66 73  0     1  0            999 V2000
    5.0417   -1.4000    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5042   -2.0792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0625   -0.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1000   -5.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2625   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -5.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1417   -2.8250    0.0000 C   0  0  3  0  0  0           0  0  0
    5.5000   -5.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2750   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2167   -1.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8542   -5.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7542   -1.0000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2250   -1.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.8667   -2.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4667   -0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6042   -3.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8667   -6.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6625   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.3250   -2.8792    0.0000 C   0  0  3  0  0  0           0  0  0
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    3.9667   -3.6250    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.8667   -1.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6667    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167   -5.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -5.9125    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.5792   -1.9875    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.2792    0.2208    0.0000 O   0  0  0  0  0  0           0  0  0
    7.0500   -2.9875    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.0250   -4.4000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0417    0.4583    0.0000 O   0  0  0  0  0  0           0  0  0
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    9.0542    1.3250    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0417   -2.6792    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.4750    1.7875    0.0000 O   0  0  0  0  0  0           0  0  0
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    1.7917   -5.9500    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5667   -2.8125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1750   -0.3125    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3 10  1  0     0  0
  4  8  1  0     0  0
  5  3  1  0     0  0
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  7  2  1  0     0  0
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  9 15  1  0     0  0
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 11  1  1  0     0  0
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 13  1  1  0     0  0
 14  2  1  0     0  0
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 16 13  1  0     0  0
 17  7  1  0     0  0
 18 17  1  0     0  0
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 20  3  2  0     0  0
 21  5  1  0     0  0
 22  4  2  0     0  0
 23 24  1  0     0  0
 24 11  1  0     0  0
 25 40  1  0     0  0
 26 21  2  0     0  0
 27 41  2  0     0  0
 28 39  2  0     0  0
 29 36  1  0     0  0
 11 30  1  6     0  0
 31 30  1  0     0  0
 32  9  1  0     0  0
 33 10  2  0     0  0
 34  8  2  0     0  0
 35 12  1  0     0  0
 36 23  1  0     0  0
 37 31  1  0     0  0
 38 44  2  0     0  0
 39 33  1  0     0  0
 40 35  2  0     0  0
 41 34  1  0     0  0
 42 32  2  0     0  0
 43 45  2  0     0  0
 44 46  1  0     0  0
 45 37  1  0     0  0
 46 37  2  0     0  0
 47 16  2  0     0  0
 48 15  2  0     0  0
 49 18  2  0     0  0
 50 29  2  0     0  0
 51 31  2  0     0  0
 52 21  1  0     0  0
 53 22  1  0     0  0
 54 19  1  0     0  0
 55 20  1  0     0  0
 56 28  1  0     0  0
 57 26  1  0     0  0
 58 25  1  0     0  0
 59 27  1  0     0  0
 60 38  1  0     0  0
 61 39  1  0     0  0
 62 41  1  0     0  0
 63 42  1  0     0  0
 64 40  1  0     0  0
 65 43  1  0     0  0
 66 44  1  0     0  0
 23  7  1  0     0  0
  9  5  2  0     0  0
 28 20  1  0     0  0
 38 43  1  0     0  0
 26 42  1  0     0  0
  6  4  1  0     0  0
 27 22  1  0     0  0
 19 25  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

          11290713132D 1   1.00000     0.00000     0

 26 31  0     0  0            999 V2000
    8.7493   -6.0899    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6124   -6.0899    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9035   -5.3083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5028   -5.2843    0.0000 C   0  0  0  0  0  0           0  0  0
    8.6454   -7.4344    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2544   -6.7538    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0169   -8.0629    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4419   -7.8966    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3934   -7.0425    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6082   -6.6722    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8840   -7.1666    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9455   -8.0427    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7339   -8.4121    0.0000 C   0  0  0  0  0  0           0  0  0
   10.7039   -5.0740    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6844   -5.0011    0.0000 O   0  0  0  0  0  0           0  0  0
   10.0215   -6.7237    0.0000 C   0  0  0  0  0  0           0  0  0
    9.6130   -7.4344    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0220   -8.1395    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8411   -8.1401    0.0000 C   0  0  0  0  0  0           0  0  0
   10.8389   -6.7182    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2463   -7.4285    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0632   -7.4298    0.0000 C   0  0  0  0  0  0           0  0  0
   12.4737   -6.7217    0.0000 C   0  0  0  0  0  0           0  0  0
   12.0614   -6.0107    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2458   -6.0127    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2106   -4.8604    0.0000 N   0  0  0  0  0  0           0  0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  3 14  2  0     0  0
  1  6  2  0     0  0
  4 15  2  0     0  0
 16 17  1  0     0  0
  5 17  2  0     0  0
 16  2  2  0     0  0
  1  2  1  0     0  0
  2  3  1  0     0  0
 16 20  1  0     0  0
 17 18  1  0     0  0
 18 19  1  0     0  0
 19 21  1  0     0  0
 20 21  2  0     0  0
  4  1  1  0     0  0
 21 22  1  0     0  0
  5  6  1  0     0  0
 22 23  2  0     0  0
  6  9  1  0     0  0
 23 24  1  0     0  0
  8  7  1  0     0  0
 24 25  2  0     0  0
 25 20  1  0     0  0
  7  5  1  0     0  0
  3 26  1  0     0  0
 26  4  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  26
M  SBL   1  2  30  31
M  SMT   1 N
M  END

><pIC50 value against TTDC00182>
7.08092190762393

><pIC50 value against TTDC00178>
7.08092190762393

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.4875    2.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    3.7125    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1625    2.9458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1667    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9417    3.6875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.4542    1.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542    1.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.4750    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.9583    2.7208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9417    2.6083    0.0000 O   0  0  0  0  0  0           0  0  0
    2.4417    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2042    0.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5458    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1583    1.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3458    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3375    2.0458    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.5375    1.2458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  2  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  9  3  1  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  7  2  0     0  0
 13 12  1  0     0  0
 14  9  2  0     0  0
 15  9  1  0     0  0
 16 17  1  0     0  0
 17 15  2  0     0  0
 18 14  1  0     0  0
 19 16  1  0     0  0
 20 19  1  0     0  0
  5  2  1  0     0  0
 13 11  2  0     0  0
 18 16  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.15490195998574

><pIC50 value against TTDC00178>
6.15490195998574

$$$$

          08180812492D 1   1.00000     0.00000     0

 25 28  0     1  0            999 V2000
    8.7894   -1.8860    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0725   -2.2943    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4228   -3.0315    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2679   -3.0599    0.0000 N   0  0  0  0  0  0           0  0  0
    9.5659   -2.1372    0.0000 N   0  0  3  0  0  0           0  0  0
    8.0765    0.1583    0.0000 N   0  0  3  0  0  0           0  0  0
    8.7887    0.5751    0.0000 C   0  0  2  0  0  0           0  0  0
    9.5008    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5561   -0.8176    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9190   -0.8146    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9267    0.1523    0.0000 C   0  0  2  0  0  0           0  0  0
   10.2132    0.5702    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0794   -0.6655    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3720   -1.0748    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3727   -1.8938    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7887   -1.0752    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0413   -1.4743    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6442    0.5598    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7887    1.4003    0.0000 C   0  0  3  0  0  0           0  0  0
    9.5033    1.8128    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0740    1.8128    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3600    0.5676    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3558    0.1421    0.0000 O   0  0  0  0  0  0           0  0  0
    8.9100   -0.4251    0.0000 O   0  0  0  0  0  0           0  0  0
    7.9703   -3.7214    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
 16 13  2  0     0  0
 13 14  1  0     0  0
  6  7  1  0     0  0
 14 15  2  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
  8  7  1  0     0  0
  2  3  1  0     0  0
  5 17  1  0     0  0
 17  9  2  0     0  0
  9 16  1  0     0  0
  3  4  2  0     0  0
 11 18  1  6     0  0
  4  5  1  0     0  0
  7 19  1  1     0  0
  5  1  1  0     0  0
 19 20  1  0     0  0
  6 13  1  0     0  0
 19 21  1  0     0  0
  8 12  1  0     0  0
  6 22  1  0     0  0
  9 10  1  0     0  0
 18 23  1  0     0  0
 10 11  1  0     0  0
  8 24  2  0     0  0
 11 12  1  0     0  0
  3 25  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.96257350205938

><pIC50 value against TTDC00178>
6.82681373158773

$$$$

  SciTegic01161211222D

 34 37  0  0  0  0            999 V2000
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    4.0625   -1.1042    0.0000 C   0  0
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    5.6917    0.3875    0.0000 C   0  0
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    4.5542   -1.7792    0.0000 C   0  0
    4.0667   -2.4542    0.0000 N   0  0
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    3.4917   -5.2500    0.0000 S   0  0
    7.1042   -1.8417    0.0000 C   0  0
    3.2042   -6.6500    0.0000 N   0  0
    4.3292   -3.2375    0.0000 C   0  0
    5.4750   -1.7500    0.0000 C   0  0
    2.5542   -0.9542    0.0000 C   0  0
    3.7792   -3.8500    0.0000 C   0  0
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    1.8417   -2.2000    0.0000 C   0  0
    8.0042   -0.4542    0.0000 C   0  0
    8.3792   -1.1875    0.0000 C   0  0
  2  1  2  0
  3  1  1  0
  4  1  1  0
  5  2  1  0
  6  4  1  0
  7  3  2  0
  8  7  1  0
  9  2  1  0
 10  3  1  0
 11 10  1  0
 12 18  1  0
 13 12  2  0
 14  9  2  0
 15  5  2  0
 16  4  2  0
 18 28  1  0
 19 14  1  0
 20 12  1  0
 21  8  1  0
 22  9  1  0
 23 10  2  0
 24 21  1  0
 25 11  2  0
 26 14  1  0
 27 22  2  0
 28 24  1  0
 29 27  1  0
 30 19  1  0
 31 23  1  0
 32 31  2  0
 33 26  2  0
 34 33  1  0
  6  5  1  0
  8 11  1  0
 32 25  1  0
 19 29  2  0
 34 30  2  0
M  END

><pIC50 value against TTDC00182>
8

><pIC50 value against TTDC00178>
8

$$$$

          11280715572D 1   1.00000     0.00000     0

268299  0     0  0            999 V2000
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M  END

><pIC50 value against TTDC00182>
5

><pIC50 value against TTDC00178>
5

$$$$

          11280715362D 1   1.00000     0.00000     0

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  7  1  1  0     0  0
  8  7  1  0     0  0
  9  6  1  0     0  0
 10  6  1  0     0  0
 11  9  1  0     0  0
 12 10  2  0     0  0
 13  5  1  0     0  0
  1 14  1  6     0  0
  7 15  1  1     0  0
 16 13  2  0     0  0
 17 16  1  0     0  0
 18 14  1  0     0  0
 19 15  1  0     0  0
 20 11  2  0     0  0
  4 21  1  6     0  0
 22 18  2  0     0  0
 23 19  2  0     0  0
  3 24  1  0     0  0
  3 25  1  0     0  0
  8 26  1  6     0  0
 27 12  1  0     0  0
 28 16  1  0     0  0
 29 28  1  0     0  0
 30 19  1  0     0  0
 31 18  1  0     0  0
 32 30  1  0     0  0
 33 31  1  0     0  0
 34 32  1  0     0  0
 35 33  1  0     0  0
  9 36  1  1     0  0
  5 37  1  1     0  0
  2 38  1  6     0  0
  6 39  1  6     0  0
  2  3  1  0     0  0
  4  5  1  0     0  0
 17  9  1  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00182>
8.39254497678533

><pIC50 value against TTDC00178>
9.13667713987954

$$$$

          11280715372D 1   1.00000     0.00000     0

 31 35  0     0  0            999 V2000
    2.1292   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8500    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.2167    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917    1.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    1.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6625    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4792    2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8542   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1417   -1.7167    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3875   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3167    0.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9625   -1.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1750   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4625    1.4083    0.0000 O   0  0  0  0  0  0           0  0  0
    3.0667    2.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.9042   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375    0.2833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1375   -1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -4.0042    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3625   -2.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -2.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9750   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3417   -2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -1.2500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15 12  1  0     0  0
 16 14  3  0     0  0
 17 13  1  0     0  0
 18  6  2  0     0  0
 19  9  2  0     0  0
 20  4  1  0     0  0
 21 10  2  0     0  0
 22 11  2  0     0  0
 23 27  1  0     0  0
 24 20  1  0     0  0
 25 15  1  0     0  0
 26 17  1  0     0  0
 27 24  1  0     0  0
 28 21  1  0     0  0
 29 22  1  0     0  0
 30 25  2  0     0  0
 31 26  2  0     0  0
 10 11  1  0     0  0
 15 17  2  0     0  0
 28 29  2  0     0  0
  9  8  1  0     0  0
 30 31  1  0     0  0
M  END

><pIC50 value against TTDC00182>
8

><pIC50 value against TTDC00178>
8

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
    0.2292    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4208    2.0500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1375    2.8208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9125    2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875    2.7958    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2208    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    0.7208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625    2.3375    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8292    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5000    1.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6875    1.7208    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5500    1.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3250    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6875   -0.6250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1792   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -0.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7250   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.2042    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  4  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  6  2  0     0  0
 11  4  2  0     0  0
 12  8  1  0     0  0
 13 10  1  0     0  0
 14  9  2  0     0  0
 15 14  1  0     0  0
 16 15  2  0     0  0
 17 15  1  0     0  0
 18 17  2  0     0  0
 19 16  1  0     0  0
 20 18  1  0     0  0
  5  3  1  0     0  0
 12 13  2  0     0  0
 19 20  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6

><pIC50 value against TTDC00178>
6

$$$$

  SciTegic01161211242D

 28 31  0  0  0  0            999 V2000
   10.7722   -8.7699    0.0000 C   0  0
   10.7734   -9.5977    0.0000 C   0  0
   10.0582  -10.0107    0.0000 C   0  0
   10.0600   -8.3571    0.0000 C   0  0
    9.3445   -8.7663    0.0000 C   0  0
    9.3442   -9.5977    0.0000 C   0  0
    8.5534   -9.8544    0.0000 N   0  0
    8.0649   -9.1816    0.0000 C   0  0
    8.5539   -8.5092    0.0000 C   0  0
    8.1489   -7.7905    0.0000 C   0  0
    6.9229   -8.4967    0.0000 C   0  0
    7.3278   -7.7780    0.0000 C   0  0
    8.4195   -7.0099    0.0000 C   0  0
    7.7595   -6.5149    0.0000 N   0  0
    7.0848   -6.9897    0.0000 C   0  0
    9.1285   -6.5900    0.0000 O   0  0
    6.3649   -6.5733    0.0000 O   0  0
    6.0987   -8.5032    0.0000 C   0  0
    5.6939   -9.2212    0.0000 C   0  0
    6.1140   -9.9323    0.0000 C   0  0
    6.9433   -9.9208    0.0000 C   0  0
    7.3443   -9.2023    0.0000 C   0  0
    4.8687   -9.2296    0.0000 O   0  0
    4.4632   -9.9485    0.0000 C   0  0
    3.6380   -9.9569    0.0000 C   0  0
    3.2326  -10.6758    0.0000 N   0  0
    2.4073  -10.6841    0.0000 C   0  0
    3.6525  -11.3862    0.0000 C   0  0
  1  2  2  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 15 12  1  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
  4  1  1  0
 20 21  1  0
  9 10  1  0
 21 22  2  0
 22 11  1  0
  5  6  1  0
 19 23  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 12 10  2  0
 25 26  1  0
  2  3  1  0
 26 27  1  0
  3  6  2  0
 26 28  1  0
M  END

><pIC50 value against TTDC00182>
7.82390874094432

><pIC50 value against TTDC00178>
7.2839966563652

$$$$

          11280715082D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -0.4083    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2792    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8500    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    3.1958    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    1.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    0.6792   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.0125    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  4  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  7  1  0     0  0
  9  7  2  0     0  0
 10  4  2  0     0  0
 11  6  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 11  1  0     0  0
 15 14  2  0     0  0
 16 15  1  0     0  0
 17 18  1  0     0  0
 18 11  2  0     0  0
 19 17  2  0     0  0
  5  3  1  0     0  0
 12 13  2  0     0  0
 15 19  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.00436480540245

><pIC50 value against TTDC00178>
5.00436480540245

$$$$

          11280715262D 1   1.00000     0.00000     0

 39 46  0     1  0            999 V2000
    0.2667   -1.8292    0.0000 C   0  0  2  0  0  0           0  0  0
    0.6167   -1.0875    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.3208   -1.0167    0.0000 N   0  0  3  0  0  0           0  0  0
    0.0792   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -0.4250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -1.8292    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.4458   -1.4125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1333    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -2.6542    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.6958    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167    0.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3792   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0583   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9458    0.1583    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4458   -3.0625    0.0000 C   0  0  2  0  0  0           0  0  0
   -0.9208    1.7958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2458    2.2583    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4333   -3.8792    0.0000 N   0  3  3  0  0  0           0  0  0
    0.4042    1.7500    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6958    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9792   -3.0667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.0917   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8208   -0.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0042    0.5208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1458   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8625   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3458    0.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4583   -0.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7417    0.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9708   -1.8292    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 10 24  1  1     0  0
  1 25  1  6     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 24  1  0     0  0
 34 30  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 26  2  0     0  0
 38 37  1  0     0  0
  6 39  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 35 28  2  0     0  0
M  CHG  1  21   1
M  END

><pIC50 value against TTDC00182>
7.85387196432176

><pIC50 value against TTDC00178>
7.85387196432176

$$$$

          11280716002D 1   1.00000     0.00000     0

 94 95  0     1  0            999 V2000
   -0.0708   -5.7292    0.0000 S   0  0  3  0  0  0           0  0  0
    4.6375   -4.6167    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -6.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -4.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8375   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4542   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   12.6792   -4.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1125   -4.3167    0.0000 C   0  0  1  0  0  0           0  0  0
    5.1667   -4.3167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.9917   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    8.3750   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
   11.6042   -4.3292    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7625   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
   13.2167   -4.6417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.7500   -7.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.2167   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3750   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6042   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   14.8292   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9917   -7.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5875   -4.6167    0.0000 N   0  0  0  0  0  0           0  0  0
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   14.2917   -4.6417    0.0000 C   0  0  0  0  0  0           0  0  0
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   12.1417   -4.6417    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5292   -4.3292    0.0000 C   0  0  1  0  0  0           0  0  0
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   12.1417   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   15.3667   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
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   14.2917   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
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    7.8375   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
   12.6792   -7.4375    0.0000 N   0  0  0  0  0  0           0  0  0
   11.0667   -1.5292    0.0000 N   0  0  0  0  0  0           0  0  0
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   14.8292   -4.3292    0.0000 O   0  0  0  0  0  0           0  0  0
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   14.2917   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2250   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.0667   -3.4000    0.0000 C   0  0  0  0  0  0           0  0  0
  2  9  1  0     0  0
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 20 56  1  0     0  0
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 22 25  1  0     0  0
 23  3  1  0     0  0
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 31  1  2  0     0  0
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 41  2  2  0     0  0
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 45  8  2  0     0  0
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 64 24  1  0     0  0
 65 34  1  0     0  0
 66 75  1  0     0  0
  9 67  1  1     0  0
 68  3  2  0     0  0
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 70 66  1  0     0  0
 71 67  1  0     0  0
 72 23  2  0     0  0
 73 68  1  0     0  0
 74 72  1  0     0  0
 75 65  1  0     0  0
 26 76  1  6     0  0
 30 77  1  6     0  0
 29 78  1  6     0  0
 28 79  1  1     0  0
 27 80  1  1     0  0
 33 81  1  1     0  0
 82 73  2  0     0  0
 83 93  1  0     0  0
 84 90  1  0     0  0
 85 94  1  0     0  0
 86 89  1  0     0  0
 87 92  1  0     0  0
 88 91  1  0     0  0
 89 79  1  0     0  0
 90 77  1  0     0  0
 91 76  1  0     0  0
 92 81  1  0     0  0
 93 78  1  0     0  0
 94 80  1  0     0  0
 82 57  1  0     0  0
 69 49  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7

><pIC50 value against TTDC00178>
7

$$$$

          11280715212D 1   1.00000     0.00000     0

 38 41  0     0  0            999 V2000
   -3.7958   -0.2625    0.0000 N   0  0  0  0  0  0           0  0  0
   -3.7958    0.5708    0.0000 N   0  0  3  0  0  0           0  0  0
   -4.5083    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -0.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    1.0083    0.0000 N   0  0  0  0  0  0           0  0  0
    6.1792    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -5.2208    0.5625    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2250   -0.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7542    0.5958    0.0000 N   0  0  0  0  0  0           0  0  0
    5.4667    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5208    1.8083    0.0000 N   0  0  0  0  0  0           0  0  0
   -4.5000   -1.5000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417    1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6042    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1792    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    1.8250    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0833    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3292    0.5875    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2250   -1.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6042    3.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3250    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3708    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6167    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458    0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333    0.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4792    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1917    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9042    0.5833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583    0.9833    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.2208   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7875   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375    2.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3167    3.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.5083   -3.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0375    3.0708    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  1  2  0     0  0
  5  6  1  0     0  0
  6 10  2  0     0  0
  7  8  2  0     0  0
  8  4  1  0     0  0
  9 11  1  0     0  0
 10  9  1  0     0  0
 11 20  1  0     0  0
 12 17  1  0     0  0
 13  3  2  0     0  0
 14  4  1  0     0  0
 15 11  2  0     0  0
 16 12  1  0     0  0
 17 18  2  0     0  0
 18 10  1  0     0  0
 19  2  1  0     0  0
 20 26  1  0     0  0
 21 14  1  0     0  0
 22 14  2  0     0  0
 23 16  1  0     0  0
 24 16  2  0     0  0
 25 19  1  0     0  0
 26 31  1  0     0  0
 27 32  1  0     0  0
 28 27  1  0     0  0
 29 28  1  0     0  0
 30 29  1  0     0  0
 31 30  1  0     0  0
 32 25  1  0     0  0
 33 22  1  0     0  0
 34 21  2  0     0  0
 35 24  1  0     0  0
 36 23  2  0     0  0
 37 33  2  0     0  0
 38 35  2  0     0  0
  7  3  1  0     0  0
 37 34  1  0     0  0
 12  5  2  0     0  0
 38 36  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

          11280715032D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
    3.9917   -1.5917    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4250   -1.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -2.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2750   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8500   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7000   -1.1792    0.0000 C   0  0  2  0  0  0           0  0  0
    6.1292   -1.1667    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2750   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5542   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.8500   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4250   -2.4042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.8542   -2.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8500   -1.5667    0.0000 C   0  0  1  0  0  0           0  0  0
    3.2500   -1.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6917   -0.3542    0.0000 C   0  0  3  0  0  0           0  0  0
    3.4167   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2750   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    3.4167   -3.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1292   -4.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5625   -1.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4042    0.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9750    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  5  1  0     0  0
  5  3  2  0     0  0
  6  1  1  0     0  0
  7  2  2  0     0  0
  8  4  2  0     0  0
  9 10  1  0     0  0
 10  5  1  0     0  0
 11  2  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14  1  1  0     0  0
  6 15  1  1     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 13 20  1  6     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 13 12  1  0     0  0
 10 19  2  0     0  0
  9  8  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.58252830679671

><pIC50 value against TTDC00178>
7.21041928783557

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -0.4500    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    2.6333    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9792    0.8750    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.1833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2333    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.4542    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  4  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  7  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15 10  1  0     0  0
 16 11  1  0     0  0
 17 14  1  0     0  0
  5  3  1  0     0  0
 17 15  2  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.85387196432176

><pIC50 value against TTDC00178>
5.85387196432176

$$$$

  SciTegic01181116592D

 36 39  0  0  0  0            999 V2000
   13.8893   -7.8194    0.0000 C   0  0  2  0  0  0
   13.8893   -8.6445    0.0000 C   0  0
   14.6019   -9.0508    0.0000 C   0  0  1  0  0  0
   15.3146   -8.6445    0.0000 C   0  0
   15.3146   -7.8194    0.0000 C   0  0  2  0  0  0
   14.6019   -7.4007    0.0000 O   0  0
   12.4631   -6.9944    0.0000 C   0  0
   13.1757   -8.2258    0.0000 O   0  0
   13.1757   -6.5756    0.0000 C   0  0
   11.7527   -8.2310    0.0000 C   0  0
   11.7539   -9.0560    0.0000 C   0  0
   11.0394   -9.4716    0.0000 O   0  0
   12.4666  -10.2946    0.0000 C   0  0  2  0  0  0
   13.1823  -10.7041    0.0000 C   0  0
   11.7563  -10.7062    0.0000 C   0  0
   11.7575  -11.5312    0.0000 O   0  0
   13.8968  -10.2926    0.0000 C   0  0
   14.6125  -10.7020    0.0000 O   0  0
   13.8956   -9.4675    0.0000 O   0  0
   12.4654   -9.4696    0.0000 O   0  0
   14.5942   -9.8759    0.0000 H   0  0
   16.0308   -7.4070    0.0000 C   0  0
   16.7448   -7.8236    0.0000 C   0  0
   16.7424   -8.6487    0.0000 C   0  0
   17.4521   -9.0613    0.0000 C   0  0
   17.4497   -9.8863    0.0000 C   0  0
   16.7376  -10.2968    0.0000 C   0  0
   16.7348  -11.1211    0.0000 C   0  0
   17.4451  -11.5346    0.0000 C   0  0
   18.1637  -11.1217    0.0000 C   0  0
   18.1630  -10.2988    0.0000 C   0  0
   14.6044   -6.5815    0.0000 C   0  0
   12.4631   -7.8194    0.0000 C   0  0  1  0  0  0
   12.0506   -7.1049    0.0000 H   0  0
   13.8884   -6.9944    0.0000 C   0  0
   13.8884   -6.1694    0.0000 C   0  0
  2  3  1  0
 15 16  1  0
  3  4  1  0
 14 17  1  0
  7  9  1  0
 17 18  2  0
 33  8  1  0
 17 19  1  0
  3 19  1  0
  8  1  1  0
 13 20  1  0
  1 35  1  0
  3 21  1  6
 35  9  1  0
  5 22  1  6
  5  4  1  0
 22 23  1  0
 33 10  1  0
 23 24  1  0
  5  6  1  0
 24 25  1  0
 10 11  1  0
 25 26  1  0
  7 33  1  0
 26 27  2  0
 11 12  2  0
 27 28  1  0
 11 20  1  0
 28 29  2  0
 29 30  1  0
  1  2  1  6
 30 31  2  0
 31 26  1  0
 13 14  1  0
  1  6  1  0
 35 32  1  0
 13 15  1  6
 33 34  1  6
 35 36  1  0
M  END

><pIC50 value against TTDC00182>
6.92081875395237

><pIC50 value against TTDC00178>
8.09151498112135

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 52  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 20  1  0     0  0
 12 20  1  1     0  0
 21 11  1  0     0  0
 22 24  1  0     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25 23  1  0     0  0
 26 19  2  0     0  0
 27 21  2  0     0  0
 28 31  1  0     0  0
 10 29  1  1     0  0
  1 30  1  6     0  0
 31 23  2  0     0  0
 32 14  1  0     0  0
 33 15  1  0     0  0
 34 18  1  0     0  0
 35 17  1  0     0  0
 36 20  1  0     0  0
 37 25  2  0     0  0
 38 28  2  0     0  0
 39 29  1  0     0  0
 40 33  2  0     0  0
 41 32  2  0     0  0
 42 41  1  0     0  0
 43 40  1  0     0  0
  6 44  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 35 42  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 43 34  2  0     0  0
 37 38  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7.44369749923271

><pIC50 value against TTDC00178>
7.44369749923271

$$$$

          11280715262D 1   1.00000     0.00000     0

 44 52  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 19  1  0     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 20  2  0     0  0
 25 20  1  0     0  0
 26 21  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 15  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 25  2  0     0  0
 35 25  1  0     0  0
 36 27  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 29  2  0     0  0
 41 35  2  0     0  0
 42 34  1  0     0  0
 43 41  1  0     0  0
  6 44  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 31 38  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 39 32  2  0     0  0
 42 43  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.30102999566398

><pIC50 value against TTDC00178>
7.30102999566398

$$$$

          11280715362D 1   1.00000     0.00000     0

 29 32  0     0  0            999 V2000
    0.4417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9292   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -5.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1292   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -9.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    0.7042   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1333   -8.3667    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4208   -9.7667    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -5.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1917   -4.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -4.2750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3875   -4.9917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  4  2  0     0  0
 11 17  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14  5  2  0     0  0
 15  9  2  0     0  0
 16  3  1  0     0  0
 17 22  1  0     0  0
 18 11  1  0     0  0
 19  6  2  0     0  0
 20  8  2  0     0  0
 21 16  1  0     0  0
 22 21  1  0     0  0
 23 12  1  0     0  0
 24 12  2  0     0  0
 25 19  1  0     0  0
 26 25  2  0     0  0
 27 23  2  0     0  0
 28 24  1  0     0  0
 29 28  2  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 26 20  1  0     0  0
 27 29  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7

><pIC50 value against TTDC00178>
7

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 39  0     0  0            999 V2000
    0.9875   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4000   -0.5000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.0667   -0.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8125   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7542   -3.2167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3208   -2.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542    1.6333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0917   -3.7000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5750   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -2.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0458   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6625    1.3583    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8542   -0.7292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3000   -2.4375    0.0000 N   0  0  0  0  0  0           0  0  0
    9.3375   -2.3292    0.0000 O   0  0  0  0  0  0           0  0  0
    8.2250    1.0958    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1917   -3.2500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.1042   -1.7792    0.0000 C   0  0  3  0  0  0           0  0  0
    8.7167    2.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    7.2667   -1.9792    0.0000 N   0  0  0  0  0  0           0  0  0
    6.2167   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.0042   -4.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3250   -3.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5167    0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0375   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -3.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4250   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0000   -0.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6042   -3.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9125   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4250   -2.9292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4125   -4.3667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7458   -4.8500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9 18  2  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12 19  1  0     0  0
 13  2  2  0     0  0
 14  9  1  0     0  0
 15  5  2  0     0  0
 16  6  1  0     0  0
 17 12  2  0     0  0
 18 28  1  0     0  0
 19 27  1  0     0  0
 20 12  1  0     0  0
 21  9  1  0     0  0
 22 20  1  0     0  0
 23 30  1  0     0  0
 24 10  2  0     0  0
 25 11  2  0     0  0
 26 16  1  0     0  0
 27 29  1  0     0  0
 28 32  1  0     0  0
 29 23  1  0     0  0
 30 34  1  0     0  0
 31 20  1  0     0  0
 32 31  1  0     0  0
 33 26  1  0     0  0
 34 35  1  0     0  0
 35 33  1  0     0  0
 36 25  1  0     0  0
 37 24  1  0     0  0
  5  4  1  0     0  0
 10 11  1  0     0  0
 36 37  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.09691001300806

><pIC50 value against TTDC00178>
5.09691001300806

$$$$

          11280715092D 1   1.00000     0.00000     0

 20 22  0     0  0            999 V2000
   -2.3708    5.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0208    5.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7375    6.5500    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.6875    5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9125    6.5250    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.8208    5.5542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4083    4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.4708    6.0667    0.0000 S   0  0  0  0  0  0           0  0  0
   -4.1000    4.7792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9125    5.4417    0.0000 O   0  0  0  0  0  0           0  0  0
   -5.1583    5.6042    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.9250    4.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7708    3.9208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083    2.8625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9208    3.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0083    4.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3708    3.6833    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2833    2.5833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1250    2.3333    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0208    1.5208    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  4  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9  6  2  0     0  0
 10  4  2  0     0  0
 11  8  1  0     0  0
 12  9  1  0     0  0
 13  7  1  0     0  0
 14 17  1  0     0  0
 15 13  2  0     0  0
 16 13  1  0     0  0
 17 16  2  0     0  0
 18 15  1  0     0  0
 19 14  1  0     0  0
 20 19  1  0     0  0
  5  3  1  0     0  0
 18 14  2  0     0  0
 11 12  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.92081875395237

><pIC50 value against TTDC00178>
5.92081875395237

$$$$

          11280715142D 1   1.00000     0.00000     0

 35 41  0     0  0            999 V2000
    5.7292   -2.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1667   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6500   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    3.2917    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.7375   -7.0042    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0542   -5.8625    0.0000 C   0  0  3  0  0  0           0  0  0
    7.4292   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9792   -6.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2792   -6.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -5.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 18  1  0     0  0
 20 11  2  0     0  0
 21 18  2  0     0  0
 22 29  1  0     0  0
 23 24  1  0     0  0
 24 19  1  0     0  0
 25  9  1  0     0  0
 26 10  1  0     0  0
 27 12  1  0     0  0
 28 14  1  0     0  0
 29 23  1  0     0  0
 30 31  1  0     0  0
 31 23  1  0     0  0
 32 33  1  0     0  0
 33 26  2  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
  9  4  1  0     0  0
 32 25  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 34 35  1  0     0  0
 22 30  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.25963731050576

><pIC50 value against TTDC00178>
6.25963731050576

$$$$

          11280715322D 1   1.00000     0.00000     0

 33 40  0     1  0            999 V2000
   10.5917   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6667   -0.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.6417   -0.9750    0.0000 N   0  0  3  0  0  0           0  0  0
   10.3125   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9792   -1.4542    0.0000 C   0  0  1  0  0  0           0  0  0
   10.0625    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2375    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042    2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1542    2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.6375   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7750   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -1.4542    0.0000 H   0  0  0  0  0  0           0  0  0
    8.1792   -1.2417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  7  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  3  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 10  1  0     0  0
  9  8  2  0     0  0
 10  6  2  0     0  0
 11  7  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 13  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 16  2  0     0  0
 19  4  1  0     0  0
 20 19  1  0     0  0
 21 12  2  0     0  0
 22 13  2  0     0  0
 23  3  1  0     0  0
 24 16  1  0     0  0
 25 15  2  0     0  0
 26 17  2  0     0  0
 27 18  1  0     0  0
 28 31  1  0     0  0
 29 26  1  0     0  0
 30 25  1  0     0  0
 31 24  2  0     0  0
  4 32  1  6     0  0
  5 33  1  6     0  0
 10 18  1  0     0  0
 11  9  1  0     0  0
 20  5  1  0     0  0
  5  2  1  0     0  0
 27 28  2  0     0  0
 17 15  1  0     0  0
 12 14  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.30102999566398

><pIC50 value against TTDC00178>
7.30102999566398

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -0.4500    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8208    3.1125    0.0000 N   0  0  0  0  0  0           0  0  0
    0.2292    2.2958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0042    3.0875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.4833    1.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8958    2.1208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2167    0.5708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5458    2.6333    0.0000 S   0  0  0  0  0  0           0  0  0
    1.5042    0.2458    0.0000 S   0  0  0  0  0  0           0  0  0
    0.9792    0.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1833    1.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    2.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.2333    2.1708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0667   -0.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2667   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.0083    1.3750    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  4  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10 11  1  0     0  0
 11  8  2  0     0  0
 12  7  2  0     0  0
 13  4  2  0     0  0
 14  9  1  0     0  0
 15 16  2  0     0  0
 16  8  1  0     0  0
 17 12  1  0     0  0
  5  3  1  0     0  0
 15 10  1  0     0  0
 14 17  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.53760200210104

><pIC50 value against TTDC00178>
5.53760200210104

$$$$

          11280715262D 1   1.00000     0.00000     0

 46 54  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2917   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5792   -7.5167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -8.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -9.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0125   -9.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0167   -9.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5792   -9.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000  -10.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    7.0667   -1.0792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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  5  4  2  0     0  0
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  7  1  1  0     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13  1  1  0     0  0
 14 13  1  0     0  0
 15 18  1  0     0  0
 16  2  1  0     0  0
 17  3  1  0     0  0
 18 11  1  0     0  0
 19 14  1  0     0  0
 20 16  2  0     0  0
 21 17  2  0     0  0
 14 22  1  1     0  0
 23 22  1  0     0  0
 24 12  2  0     0  0
 25 23  2  0     0  0
 26 23  1  0     0  0
 13 27  1  1     0  0
  1 28  1  6     0  0
 29 18  1  0     0  0
 30 16  1  0     0  0
 31 17  1  0     0  0
 32 21  1  0     0  0
 33 20  1  0     0  0
 34 22  1  0     0  0
 35 26  2  0     0  0
 36 26  1  0     0  0
 37 27  1  0     0  0
 38 41  1  0     0  0
 39 40  1  0     0  0
 40 31  2  0     0  0
 41 30  2  0     0  0
 42 36  2  0     0  0
 43 35  1  0     0  0
 44 42  1  0     0  0
  6 45  1  6     0  0
 18 46  1  1     0  0
  6 19  1  0     0  0
 20 10  1  0     0  0
  3  5  1  0     0  0
  9  8  2  0     0  0
  9 21  1  0     0  0
 38 33  2  0     0  0
 15 12  1  0     0  0
 39 32  2  0     0  0
 43 44  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.52287874528034

><pIC50 value against TTDC00178>
7.52287874528034

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    1.5375   -4.1542    0.0000 C   0  0  2  0  0  0           0  0  0
    1.8875   -3.4167    0.0000 N   0  0  3  0  0  0           0  0  0
   -0.0500   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    1.3500   -2.7792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167   -2.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.1542    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8250   -3.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1292   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7875   -2.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5375   -4.9792    0.0000 C   0  0  2  0  0  0           0  0  0
    0.5750   -1.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -1.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6500   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7875   -2.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5875   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6750   -2.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8250   -5.3917    0.0000 C   0  0  2  0  0  0           0  0  0
    0.3417   -0.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0250   -0.0667    0.0000 N   0  0  0  0  0  0           0  0  0
    0.8292   -6.2042    0.0000 N   0  3  3  0  0  0           0  0  0
    1.6750   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -0.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2500   -5.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3625   -4.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4000   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5500   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.3208   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2667   -1.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5500   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1167   -6.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0417   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.0750   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1958   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083   -4.1542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
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  5  4  2  0     0  0
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  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 19  2  0     0  0
 10 24  1  1     0  0
  1 25  1  6     0  0
 26 13  1  0     0  0
 27 14  1  0     0  0
 28 16  1  0     0  0
 29 15  1  0     0  0
 30 21  1  0     0  0
 31 21  1  0     0  0
 32 21  1  0     0  0
 33 24  1  0     0  0
 34 37  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
 37 26  2  0     0  0
  6 38  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 34 29  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 35 28  2  0     0  0
M  CHG  1  21   1
M  END

><pIC50 value against TTDC00182>
7.49485002168009

><pIC50 value against TTDC00178>
7.49485002168009

$$$$

          11280715362D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
    2.3292    1.8208    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1542    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1625   -0.0292    0.0000 N   0  0  3  0  0  0           0  0  0
    1.8542    2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1542    0.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8542    2.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1750    2.9708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9417    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5042    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -0.4792    0.0000 S   0  0  0  0  0  0           0  0  0
    3.6042    0.6208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9000   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0875   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2625    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542    1.8000    0.0000 N   0  0  3  0  0  0           0  0  0
    1.1750    2.2375    0.0000 O   0  0  0  0  0  0           0  0  0
    3.3417    3.3375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.5667   -3.2875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6792   -2.4667    0.0000 S   0  0  0  0  0  0           0  0  0
    1.4417   -3.6792    0.0000 N   0  0  0  0  0  0           0  0  0
    0.9042    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9042   -0.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5750   -0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792    1.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1417    2.1625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    0.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    0.1833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.0667    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  3  1  0     0  0
  5  1  1  0     0  0
  6  3  1  0     0  0
  7  9  1  0     0  0
  8  5  1  0     0  0
  9  1  2  0     0  0
 10  2  1  0     0  0
 11 10  1  0     0  0
 12  6  1  0     0  0
 13  6  2  0     0  0
 14 22  1  0     0  0
 15 12  1  0     0  0
 16 13  1  0     0  0
 17  9  1  0     0  0
 18  5  2  0     0  0
 19  7  2  0     0  0
 20 14  2  0     0  0
 21  4  1  0     0  0
 22 29  1  0     0  0
 23 14  1  0     0  0
 24 10  2  0     0  0
 25 11  2  0     0  0
 26 21  1  0     0  0
 27 15  1  0     0  0
 28 16  1  0     0  0
 29 26  1  0     0  0
 30 17  1  0     0  0
 31 17  1  0     0  0
 32 24  1  0     0  0
 33 32  2  0     0  0
 34 27  2  0     0  0
 35 28  2  0     0  0
  7  8  1  0     0  0
 11  4  1  0     0  0
 33 25  1  0     0  0
 15 16  2  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7.69897000433602

><pIC50 value against TTDC00178>
7.69897000433602

$$$$

  SciTegic01181116592D

 45 48  0  0  0  0            999 V2000
   10.3351    1.0863    0.0000 C   0  0  2  0  0  0
   10.3351    0.2612    0.0000 C   0  0
   11.0478   -0.1451    0.0000 C   0  0  1  0  0  0
   11.7563    0.2612    0.0000 C   0  0  1  0  0  0
   11.7563    1.0863    0.0000 C   0  0  2  0  0  0
   11.0478    1.5050    0.0000 O   0  0
    8.9099    1.9113    0.0000 C   0  0  1  0  0  0
    8.9099    1.0863    0.0000 C   0  0  1  0  0  0
    9.6226    0.6799    0.0000 O   0  0
   10.3351    1.9113    0.0000 C   0  0
    9.6226    2.3301    0.0000 C   0  0
    8.1954    0.6747    0.0000 C   0  0
    8.1966   -0.1503    0.0000 C   0  0
    7.4821   -0.5659    0.0000 O   0  0
    8.9135   -1.3889    0.0000 C   0  0  2  0  0  0
    9.6291   -1.7984    0.0000 C   0  0
    8.1989   -1.8005    0.0000 C   0  0  1  0  0  0
    7.4833   -1.3910    0.0000 C   0  0
    8.2001   -2.6254    0.0000 O   0  0
   10.3436   -1.3869    0.0000 C   0  0
   11.0593   -1.7963    0.0000 O   0  0
   10.3424   -0.5618    0.0000 O   0  0
   12.4726    1.4988    0.0000 C   0  0  2  0  0  0
   13.1865    1.0821    0.0000 C   0  0
   13.1841    0.2570    0.0000 C   0  0
   13.8979   -0.1555    0.0000 C   0  0  1  0  0  0
   13.8955   -0.9805    0.0000 C   0  0
   13.1777   -1.3884    0.0000 C   0  0
   13.1750   -2.2127    0.0000 C   0  0
   13.8894   -2.6260    0.0000 C   0  0
   14.6080   -2.2133    0.0000 C   0  0
   14.6073   -1.3903    0.0000 C   0  0
   15.3215   -0.9743    0.0000 Br  0  0
   12.4585   -2.6207    0.0000 O   0  0
   14.6143    0.2528    0.0000 O   0  0
   15.3281   -0.1597    0.0000 C   0  0
   12.4708   -0.1503    0.0000 C   0  0
   11.7499    1.9113    0.0000 H   0  0
   11.0409   -0.9702    0.0000 H   0  0
    8.9057    0.2612    0.0000 O   0  0
    8.9123   -0.5639    0.0000 O   0  0
   12.4750    2.3238    0.0000 C   0  0
    8.1936    2.3238    0.0000 C   0  0
   11.0515    2.3238    0.0000 C   0  0
   10.3279    2.7364    0.0000 C   0  0
 20 22  1  0
  1 10  1  0
  5 23  1  0
 10 11  1  0
 23 24  1  0
  4  5  1  0
 24 25  1  0
  8 12  1  0
 25 26  1  0
  5  6  1  0
 26 27  1  0
 12 13  1  0
 27 28  2  0
  7  8  1  0
 28 29  1  0
 13 14  2  0
 29 30  2  0
 13 41  1  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  1  2  1  6
 32 33  1  0
 15 16  1  0
 29 34  1  0
  1  6  1  0
 26 35  1  6
 15 17  1  0
 35 36  1  0
  2  3  1  0
  4 37  1  1
 17 18  1  0
  5 38  1  1
  3 22  1  0
  3  4  1  0
  3 39  1  6
 17 19  1  6
  8 40  1  6
  7 11  1  0
 15 41  1  6
 16 20  1  0
 23 42  1  1
  8  9  1  0
  7 43  1  6
 20 21  2  0
 10 44  1  0
  9  1  1  0
 10 45  1  0
M  END

><pIC50 value against TTDC00182>
9.39794000867204

><pIC50 value against TTDC00178>
9.79588001734407

$$$$

  Mrv0541 04051115152D          

 17 18  0  0  0  0            999 V2000
   -0.7086    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    1.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    1.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    1.5217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204    0.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -0.5408    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336   -0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -0.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -1.3658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -2.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7204   -3.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END

><pIC50 value against TTDC00182>
5.15490195998574

><pIC50 value against TTDC00178>
5.15490195998574

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.8583    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.1708    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8875    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.3000    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0042    0.4208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1417    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    3.6250    0.0000 S   0  0  0  0  0  0           0  0  0
   -0.4000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    3.0083    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.6333    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167    1.5250    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  4  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9 11  1  0     0  0
 10 13  1  0     0  0
 11 14  2  0     0  0
 12  7  1  0     0  0
 13  8  2  0     0  0
 14  8  1  0     0  0
 15  7  2  0     0  0
 16  4  2  0     0  0
 17 12  1  0     0  0
 18 15  1  0     0  0
 19  9  1  0     0  0
 20 10  1  0     0  0
 21 11  1  0     0  0
  5  3  1  0     0  0
 10  9  2  0     0  0
 17 18  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.60205999132796

><pIC50 value against TTDC00178>
5.60205999132796

$$$$

  SciTegic01161211243D

 35 40  0  0  0  0            999 V2000
    2.6818   -3.2153    0.0000 C   0  0
    1.9524   -4.5056    0.0000 C   0  0
    2.0354    0.6089    0.0000 N   0  0
    2.1572   -1.8093    0.0000 C   0  0
    2.9748   -0.5567    0.0000 C   0  0
    0.4624   -4.6853    0.0000 C   0  0
    2.9798   -5.5985    0.0000 C   0  0
    4.1479   -3.4711    0.0000 C   0  0
    4.3367   -4.9591    0.0000 N   0  0
   -0.4163   -3.5142    0.0000 C   0  0
    0.6959   -1.3917    0.0000 C   0  0
   -1.8304   -4.0225    0.0000 N   0  0
    0.6437    0.0870    0.0000 C   0  0
   -0.3420   -5.9232    0.0000 C   0  0
    2.5921    1.9832    0.0000 C   0  0
   -1.7802   -5.5150    0.0000 C   0  0
    4.4536   -0.3479    0.0000 C   0  0
    4.0708    2.2442    0.0000 C   0  0  2  0  0  0
    5.0451    1.0438    0.0000 C   0  0  2  0  0  0
    6.3672    3.0792    0.0000 N   0  0
    4.8885    3.5141    0.0000 C   0  0
    6.4368    1.5831    0.0000 C   0  0
    5.0159   -2.6425    0.0000 O   0  0
    2.7556   -6.7774    0.0000 O   0  0
   -2.8234   -3.3488    0.0000 C   0  0
   -0.5741   -2.1572    0.0000 C   0  0
   -0.6611    0.8176    0.0000 C   0  0
   10.0476   -1.5334    0.0000 Cl  0  0
    0.0411   -7.3776    0.0000 C   0  0
    7.3111    3.8203    0.0000 C   0  0
   -2.8703   -6.5511    0.0000 C   0  0
   -1.8788   -1.4265    0.0000 C   0  0
   -1.9484    0.0348    0.0000 C   0  0
   -1.0539   -8.4313    0.0000 C   0  0
   -2.4921   -8.0230    0.0000 C   0  0
  1  2  2  0
  1  4  1  0
  3  5  1  0
  4  5  2  0
  2  6  1  0
  2  7  1  0
  1  8  1  0
  7  9  1  0
  8  9  1  0
  6 10  2  0
  4 11  1  0
 10 12  1  0
  3 13  1  0
 11 13  2  0
  6 14  1  0
  3 15  1  0
 12 16  1  0
 14 16  2  0
  5 17  1  0
 15 18  1  0
 17 19  1  0
 18 19  1  0
 18 21  1  1
 20 21  1  0
 19 22  1  6
 20 22  1  0
  8 23  2  0
  7 24  2  0
 12 25  1  0
 11 26  1  0
 13 27  1  0
 14 29  1  0
 20 30  1  0
 16 31  1  0
 26 32  2  0
 27 33  2  0
 32 33  1  0
 29 34  2  0
 31 35  2  0
 34 35  1  0
M  END

><pIC50 value against TTDC00182>
8.30102999566398

><pIC50 value against TTDC00178>
8.30102999566398

$$$$

          11280715152D 1   1.00000     0.00000     0

 35 40  0     0  0            999 V2000
    5.4292   -5.2125    0.0000 N   0  0  3  0  0  0           0  0  0
    4.8667   -4.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0417   -4.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2792   -3.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0375   -3.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8542   -3.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5000   -5.2250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0875   -4.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -4.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7792   -2.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8292   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4417   -1.9125    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7417   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -6.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1125   -2.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -6.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7292   -7.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.1417    0.0000 O   0  0  0  0  0  0           0  0  0
    4.9500   -7.6375    0.0000 O   0  0  0  0  0  0           0  0  0
    6.3500   -7.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    9.1542   -8.4667    0.0000 N   0  0  3  0  0  0           0  0  0
    6.7417   -3.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9250   -5.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7542   -8.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -3.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0000   -5.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292   -7.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9375   -8.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9917   -9.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4917   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5875   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4167   -3.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 11  2  0     0  0
 20 18  2  0     0  0
 21 18  1  0     0  0
 22 29  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25 28  1  0     0  0
 26 12  1  0     0  0
 27 14  1  0     0  0
 28 21  1  0     0  0
 29 25  1  0     0  0
 30 22  1  0     0  0
 31 22  1  0     0  0
 32 33  1  0     0  0
 33 24  2  0     0  0
 34 26  2  0     0  0
 35 27  2  0     0  0
  9  4  1  0     0  0
 32 23  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 34 35  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.45593195564972

><pIC50 value against TTDC00178>
6.45593195564972

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -0.0458    1.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6958    2.4375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4125    3.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    0.6375    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4125    3.1833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0833    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4958    2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167    0.6708    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.1375    2.7250    0.0000 S   0  0  0  0  0  0           0  0  0
    1.3792    0.9708    0.0000 S   0  0  0  0  0  0           0  0  0
   -1.7833    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    2.1083    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.8250    2.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9125    0.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6750   -0.1542    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6000    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4750   -0.3542    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  4  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  7  2  0     0  0
 12  4  2  0     0  0
 13  9  1  0     0  0
 14 10  1  0     0  0
 15  8  2  0     0  0
 16 11  1  0     0  0
 17 15  1  0     0  0
  5  3  1  0     0  0
 17 14  2  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6

><pIC50 value against TTDC00178>
6

$$$$

          11280715092D 1   1.00000     0.00000     0

 64 71  0     1  0            999 V2000
    2.6375   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3500   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000    0.4333    0.0000 C   0  0  2  0  0  0           0  0  0
    3.8125    0.8458    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3792    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -4.2792    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1000    2.0833    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3792    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8125    1.6583    0.0000 C   0  0  2  0  0  0           0  0  0
    1.9250   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0250    0.0458    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7750   -4.6917    0.0000 C   0  0  1  0  0  0           0  0  0
    4.7750   -5.5042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.8250   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    0.4333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7750   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0625   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6375   -5.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6500   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6000   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2417   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2917   -0.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -5.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5250    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -5.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4875   -4.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8792   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8292   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8750    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8250   -6.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6750    2.0833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    0.8458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542   -0.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0542    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -7.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2375    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9125   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9500    2.0958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9625    1.6708    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9000   -3.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9375    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -0.9917    0.0000 O   0  0  0  0  0  0           0  0  0
    5.7667   -7.7917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5125    2.8958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -3.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1750   -3.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2125    3.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -4.2542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6750   -0.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1167   -0.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0667   -6.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    2.6375   -6.7417    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5875    0.9708    0.0000 O   0  0  0  0  0  0           0  0  0
    8.5375   -5.8292    0.0000 O   0  0  0  0  0  0           0  0  0
    7.4625   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    8.4125   -8.2667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6625    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6250   -4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500    3.3333    0.0000 O   0  0  0  0  0  0           0  0  0
    0.2500    2.0958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6125   -3.0167    0.0000 O   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  1  1  1     0  0
  4  3  1  0     0  0
  5  2  1  0     0  0
  6  3  1  0     0  0
  7  2  1  0     0  0
  8  9  1  0     0  0
  9  6  1  0     0  0
 10  4  1  0     0  0
 11  1  1  0     0  0
 12  4  1  0     0  0
 13  7  1  0     0  0
 14 13  1  0     0  0
 15 12  1  0     0  0
 16  6  2  0     0  0
 17 26  1  0     0  0
 18  5  1  0     0  0
 19 24  1  0     0  0
 20 15  1  0     0  0
 21 17  1  0     0  0
 22 29  2  0     0  0
 23 30  1  0     0  0
 24 11  2  0     0  0
 10 25  1  6     0  0
 26 14  1  0     0  0
 13 27  1  6     0  0
 28 35  1  0     0  0
 29 37  1  0     0  0
 30 36  2  0     0  0
 31 34  2  0     0  0
 32  9  2  0     0  0
 33 16  1  0     0  0
 34 21  1  0     0  0
 35 20  2  0     0  0
 36 20  1  0     0  0
 37 21  2  0     0  0
 38 25  2  0     0  0
 39 27  2  0     0  0
 40 39  1  0     0  0
 41 38  1  0     0  0
 42 33  2  0     0  0
 43 49  1  0     0  0
 44 50  1  0     0  0
 45 15  2  0     0  0
 46 17  2  0     0  0
 47 25  1  0     0  0
 48 27  1  0     0  0
 49 48  2  0     0  0
 50 47  2  0     0  0
 51 11  1  0     0  0
 52 16  1  0     0  0
 53 23  1  0     0  0
 54 22  1  0     0  0
 55 19  1  0     0  0
 56 30  1  0     0  0
 57 31  1  0     0  0
 58 28  1  0     0  0
 59 29  1  0     0  0
 60 41  1  0     0  0
 61 40  1  0     0  0
 62 44  1  0     0  0
 63 42  1  0     0  0
 64 43  1  0     0  0
  5 19  2  0     0  0
  8 10  1  0     0  0
 14 18  1  0     0  0
 42 32  1  0     0  0
 23 28  2  0     0  0
 44 41  2  0     0  0
 43 40  2  0     0  0
 22 31  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          05140812122D 1   1.00000     0.00000     0

 29 31  0     1  0            999 V2000
   -5.3318   -6.8895    0.0000 C   0  0  0  0  0  0           0  0  0
   -5.3493   -7.7169    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6445   -8.1437    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6143   -6.4907    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9041   -6.9134    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9199   -7.7449    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1339   -8.0166    0.0000 N   0  0  3  0  0  0           0  0  0
   -2.6325   -7.3534    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6248   -5.4687    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9377   -5.0585    0.0000 C   0  0  2  0  0  0           0  0  0
   -5.3445   -5.0652    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2173   -5.4605    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9497   -4.2336    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.2413   -3.8107    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.6701   -3.8315    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2053   -6.2855    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.5089   -5.0377    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7885   -5.4398    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.0801   -5.0170    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3597   -5.4190    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.7765   -6.2647    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1082   -6.6692    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4253   -6.6646    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7460   -8.7447    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9215   -8.7728    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4849   -8.0729    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6603   -8.1011    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2237   -7.4010    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6008   -7.4292    0.0000 C   0  0  0  0  0  0           0  0  0
  3  6  2  0     0  0
 13 14  1  0     0  0
  1  2  2  0     0  0
 13 15  1  0     0  0
  6  7  1  0     0  0
 12 16  2  0     0  0
  7  8  1  0     0  0
 12 17  1  0     0  0
  8 22  2  0     0  0
 17 18  1  0     0  0
 22  5  1  0     0  0
 18 19  1  6     0  0
  5  4  2  0     0  0
 19 20  1  0     0  0
  4  9  1  0     0  0
 18 21  1  0     0  0
  4  1  1  0     0  0
  9 10  1  0     0  0
 21 23  1  0     0  0
 22 23  1  0     0  0
  5  6  1  0     0  0
  7 24  1  0     0  0
  9 11  1  0     0  0
 24 25  1  0     0  0
 25 26  1  0     0  0
 10 12  1  0     0  0
 26 27  1  0     0  0
  2  3  1  0     0  0
 27 28  1  0     0  0
 10 13  1  1     0  0
 28 29  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.17392519729917

><pIC50 value against TTDC00178>
7.92081875395237

$$$$

          11280715372D 1   1.00000     0.00000     0

 34 38  0     0  0            999 V2000
    2.1000    0.1333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8250    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -0.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5375    1.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2792    2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8875    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417    2.8625    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4292    2.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8667    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8750   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -0.5125    0.0000 S   0  0  0  0  0  0           0  0  0
    3.3500    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292    1.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3292   -4.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292    1.1708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.1042    0.5458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917    2.0375    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1042   -4.1792    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9917    3.2833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8792   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0792   -3.2542    0.0000 S   0  0  0  0  0  0           0  0  0
    0.8042   -4.6250    0.0000 N   0  0  0  0  0  0           0  0  0
    0.1875    0.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1875   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3542   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875   -0.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6042   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4958   -0.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4750   -0.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4667    0.5500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  1  2  0     0  0
  4  1  1  0     0  0
  5  2  2  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  6  1  0     0  0
  9  5  1  0     0  0
 10  3  1  0     0  0
 11  4  1  0     0  0
 12  7  1  0     0  0
 13  7  2  0     0  0
 14  5  1  0     0  0
 15 23  1  0     0  0
 16 12  1  0     0  0
 17 14  3  0     0  0
 18 13  1  0     0  0
 19  6  2  0     0  0
 20 15  2  0     0  0
 21  9  2  0     0  0
 22  4  1  0     0  0
 23 30  1  0     0  0
 24 15  1  0     0  0
 25 10  2  0     0  0
 26 11  2  0     0  0
 27 22  1  0     0  0
 28 16  1  0     0  0
 29 18  1  0     0  0
 30 27  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 29  2  0     0  0
 10 11  1  0     0  0
 16 18  2  0     0  0
 31 32  2  0     0  0
  9  8  1  0     0  0
 33 34  1  0     0  0
M  END

><pIC50 value against TTDC00182>
8.69897000433602

><pIC50 value against TTDC00178>
8.69897000433602

$$$$

          11280715312D 1   1.00000     0.00000     0

 32 39  0     1  0            999 V2000
   10.5917   -0.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    8.6667   -0.5625    0.0000 N   0  0  3  0  0  0           0  0  0
    9.2375    0.0375    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0625    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2667    1.4708    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0792    1.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8417    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4917    0.7250    0.0000 C   0  0  0  0  0  0           0  0  0
   10.3625    2.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0292    2.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    9.7042    2.7250    0.0000 N   0  0  0  0  0  0           0  0  0
   10.3125   -1.4542    0.0000 C   0  0  2  0  0  0           0  0  0
    8.9792   -1.4542    0.0000 C   0  0  1  0  0  0           0  0  0
    9.6417   -0.9750    0.0000 N   0  0  0  0  0  0           0  0  0
    7.9167   -0.2042    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3542   -0.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.2917    0.5333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2500    2.5333    0.0000 O   0  0  0  0  0  0           0  0  0
   11.1542    2.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    9.2292   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0542   -2.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1667   -0.5250    0.0000 C   0  0  0  0  0  0           0  0  0
   12.1000   -0.6417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.9667    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3750    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7750   -0.1750    0.0000 C   0  0  0  0  0  0           0  0  0
   12.7042    0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167    0.7958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5125   -0.0292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.1375   -1.4542    0.0000 H   0  0  0  0  0  0           0  0  0
    8.1792   -1.2417    0.0000 H   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  4  1  0     0  0
  4  1  1  0     0  0
  5  6  2  0     0  0
  6  8  1  0     0  0
  7  3  2  0     0  0
  8  4  2  0     0  0
  9  6  1  0     0  0
 10  5  1  0     0  0
 11  9  1  0     0  0
 12  1  1  0     0  0
 13 14  1  0     0  0
 14 12  1  0     0  0
 15  2  1  0     0  0
 16  1  1  0     0  0
 17  7  1  0     0  0
 18 16  2  0     0  0
 19 10  2  0     0  0
 20  9  2  0     0  0
 21 22  1  0     0  0
 22 12  1  0     0  0
 23 15  2  0     0  0
 24 16  1  0     0  0
 25 18  1  0     0  0
 26 17  2  0     0  0
 27 24  2  0     0  0
 28 27  1  0     0  0
 29 26  1  0     0  0
 30 23  1  0     0  0
 12 31  1  6     0  0
 13 32  1  6     0  0
  8 18  1  0     0  0
 21 13  1  0     0  0
 13  2  1  0     0  0
  7  5  1  0     0  0
 25 28  2  0     0  0
 17 15  1  0     0  0
 10 11  1  0     0  0
 30 29  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.63827216398241

><pIC50 value against TTDC00178>
6.63827216398241

$$$$

          11280715262D 1   1.00000     0.00000     0

 43 50  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -5.1750    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -5.5917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -5.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9917   -5.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 20  1  0     0  0
 12 20  1  1     0  0
 21 11  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 19  1  0     0  0
 25 19  2  0     0  0
 26 21  2  0     0  0
 27 24  1  0     0  0
 10 28  1  1     0  0
  1 29  1  6     0  0
 30 14  1  0     0  0
 31 15  1  0     0  0
 32 18  1  0     0  0
 33 17  1  0     0  0
 34 20  1  0     0  0
 35 27  1  0     0  0
 36 27  1  0     0  0
 37 27  1  0     0  0
 38 28  1  0     0  0
 39 40  1  0     0  0
 40 31  2  0     0  0
 41 30  2  0     0  0
 42 41  1  0     0  0
  6 43  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 33 42  2  0     0  0
  8 11  2  0     0  0
 22 21  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.45593195564972

><pIC50 value against TTDC00178>
6.45593195564972

$$$$

          11280715142D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    5.8042   -6.7125    0.0000 N   0  0  3  0  0  0           0  0  0
    5.2417   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4167   -6.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6542   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0042   -5.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4125   -4.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -4.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8750   -6.7250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4625   -5.5500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5500   -6.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1542   -3.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -3.4125    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -6.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6417   -7.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2667   -8.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1042   -8.8750    0.0000 C   0  0  0  0  0  0           0  0  0
    8.9292   -9.5125    0.0000 N   0  0  3  0  0  0           0  0  0
    3.3667   -3.6417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3250   -9.1375    0.0000 O   0  0  0  0  0  0           0  0  0
   10.5417   -9.1500    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7250   -9.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.1167   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3000   -6.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -9.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1292   -9.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5417   -5.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3750   -6.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4917  -10.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1667   -8.7250    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9792   -8.5417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2917   -9.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8667   -5.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9625   -6.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7917   -5.4292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.2542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 27  1  0     0  0
 20 11  2  0     0  0
 21 18  2  0     0  0
 22 32  1  0     0  0
 23 18  1  0     0  0
 24  9  1  0     0  0
 25 10  1  0     0  0
 26 23  1  0     0  0
 27 26  1  0     0  0
 28 12  1  0     0  0
 29 14  1  0     0  0
 30 19  1  0     0  0
 31 19  1  0     0  0
 32 31  1  0     0  0
 33 30  1  0     0  0
 34 35  1  0     0  0
 35 25  2  0     0  0
 36 28  2  0     0  0
 37 29  2  0     0  0
  9  4  1  0     0  0
 34 24  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 36 37  1  0     0  0
 33 22  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.04575749056067

><pIC50 value against TTDC00178>
6.04575749056067

$$$$

          11280715252D 1   1.00000     0.00000     0

 36 41  0     0  0            999 V2000
    0.4750   -1.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2375   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9292   -1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -2.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3542    0.1208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8417   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7917   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3667   -3.3417    0.0000 N   0  0  3  0  0  0           0  0  0
    2.5917   -2.4917    0.0000 N   0  0  3  0  0  0           0  0  0
    2.7375   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5083   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4333   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7667    0.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -0.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    1.7542   -5.0292    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6625   -6.0875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7917   -4.3167    0.0000 O   0  0  0  0  0  0           0  0  0
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    0.6542   -4.1167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2583   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1500   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -1.8750    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1083   -3.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5667   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1875   -5.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -5.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.9333   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9792   -0.4417    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -3.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  9  1  0     0  0
 11  8  1  0     0  0
 12  3  1  0     0  0
 13  4  1  0     0  0
 14 12  1  0     0  0
 15 13  1  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 27  1  0     0  0
 19 32  1  0     0  0
 20 28  1  0     0  0
 21 11  1  0     0  0
 22 10  1  0     0  0
 23 13  2  0     0  0
 24 12  2  0     0  0
 25 14  2  0     0  0
 26 15  2  0     0  0
 27 22  1  0     0  0
 28 21  1  0     0  0
 29 18  1  0     0  0
 30 31  1  0     0  0
 31 20  1  0     0  0
 32 29  1  0     0  0
 33 23  1  0     0  0
 34 24  1  0     0  0
 35 33  2  0     0  0
 36 34  2  0     0  0
  7  5  1  0     0  0
 10 15  1  0     0  0
 11 14  1  0     0  0
 35 26  1  0     0  0
 25 36  1  0     0  0
 30 19  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7.06550154875643

><pIC50 value against TTDC00178>
7.18708664335714

$$$$

          11280715362D 1   1.00000     0.00000     0

 35 39  0     0  0            999 V2000
   -0.2458   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2500   -1.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2333   -1.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    0.3125    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0333   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7250    1.5958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.0250   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3917    1.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1375    0.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -5.3125    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0750   -1.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542   -5.4792    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.7250    1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.7250   -1.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1792    1.3625    0.0000 O   0  0  0  0  0  0           0  0  0
    0.0250   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -0.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4667   -1.8000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3292   -0.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -1.8125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8125   -4.5292    0.0000 S   0  0  0  0  0  0           0  0  0
    3.4167   -1.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1000   -5.9292    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.7458   -0.2375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7458   -1.8917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5208   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2625   -3.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7917   -0.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8542   -1.7875    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -0.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4583   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6875   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.6250   -0.3250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0667   -1.0250    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  5  1  0     0  0
  8  6  1  0     0  0
  9 10  1  0     0  0
 10  4  2  0     0  0
 11 22  1  0     0  0
 12  2  1  0     0  0
 13 11  2  0     0  0
 14  5  2  0     0  0
 15 21  2  0     0  0
 16  9  2  0     0  0
 17  3  1  0     0  0
 18 12  1  0     0  0
 19 12  2  0     0  0
 20 18  2  0     0  0
 21 19  1  0     0  0
 22 28  1  0     0  0
 23 15  1  0     0  0
 24 11  1  0     0  0
 25  6  2  0     0  0
 26  8  2  0     0  0
 27 17  1  0     0  0
 28 27  1  0     0  0
 29 23  2  0     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 32 31  2  0     0  0
 33 30  2  0     0  0
 34 29  1  0     0  0
 35 33  1  0     0  0
  8  3  1  0     0  0
  9  7  1  0     0  0
 32 26  1  0     0  0
 20 15  1  0     0  0
 34 35  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6

><pIC50 value against TTDC00178>
6

$$$$

          11280715262D 1   1.00000     0.00000     0

 41 48  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.5708    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    5.3917    0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.7500    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0792   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6917   -5.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 12  1  0     0  0
 12  9  2  0     0  0
 13  2  1  0     0  0
 14  3  1  0     0  0
 15 13  2  0     0  0
 16 14  2  0     0  0
 17 18  1  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 22  1  0     0  0
 18 21  1  1     0  0
 22 12  1  0     0  0
 23 24  1  0     0  0
 24 21  1  0     0  0
 25 19  2  0     0  0
 26 23  2  0     0  0
 10 27  1  1     0  0
  1 28  1  6     0  0
 29 14  1  0     0  0
 30 13  1  0     0  0
 31 15  1  0     0  0
 32 16  1  0     0  0
 33 23  1  0     0  0
 34 21  1  0     0  0
 35 27  1  0     0  0
 36 33  1  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 40  1  0     0  0
 40 29  2  0     0  0
  6 41  1  6     0  0
  6 17  1  0     0  0
 15  9  1  0     0  0
  3  5  1  0     0  0
  8 16  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 20 19  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.58502665202918

><pIC50 value against TTDC00178>
6.58502665202918

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00182>
10.0969100130081

><pIC50 value against TTDC00178>
10.0969100130081

$$$$

          11280715222D 1   1.00000     0.00000     0

 22 24  0     1  0            999 V2000
   -3.2500    1.4833    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.8208    1.4833    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500    0.6583    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    1.8958    0.0000 C   0  0  2  0  0  0           0  0  0
   -1.1083    1.8958    0.0000 N   0  0  0  0  0  0           0  0  0
   -1.1125    0.2458    0.0000 C   0  0  3  0  0  0           0  0  0
   -1.8250   -1.0000    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.5375   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1208   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8208    0.6583    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.3958    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    1.4875    0.0000 C   0  0  1  0  0  0           0  0  0
   -3.9708    1.8958    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5375    2.7208    0.0000 C   0  0  3  0  0  0           0  0  0
   -3.9625    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0375    1.4875    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.9625   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3167    1.9000    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8250    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2583    3.1333    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  3  2  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7  4  1  0     0  0
  8  9  1  0     0  0
  9  4  1  0     0  0
 10  7  1  0     0  0
 11  2  2  0     0  0
 12  7  1  0     0  0
 13  6  1  0     0  0
 14  1  1  0     0  0
  5 15  1  1     0  0
 16  3  1  0     0  0
 17 20  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
 13 20  1  6     0  0
 21 15  1  0     0  0
 22 15  1  0     0  0
 12 13  1  0     0  0
  9 19  2  0     0  0
 10  8  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.82390874094432

><pIC50 value against TTDC00178>
6.82390874094432

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
    7.2121    0.6568    0.0000 C   0  0
    6.8072    1.3756    0.0000 C   0  0
    3.3626    0.4086    0.0000 C   0  0
    3.3614   -0.4192    0.0000 C   0  0
    4.0765   -0.8323    0.0000 C   0  0
    4.0747    0.8215    0.0000 C   0  0
    4.7904    0.4122    0.0000 C   0  0
    4.7907   -0.4192    0.0000 C   0  0
    5.5815   -0.6759    0.0000 N   0  0
    6.0701   -0.0031    0.0000 C   0  0
    5.5811    0.6693    0.0000 C   0  0
    5.9859   -1.3881    0.0000 C   0  0
    5.5683   -2.0999    0.0000 C   0  0
    5.9758   -2.8176    0.0000 C   0  0
    5.5582   -3.5295    0.0000 N   0  0
    5.9657   -4.2472    0.0000 C   0  0
    4.7328   -3.5237    0.0000 C   0  0
    5.9859    1.3881    0.0000 C   0  0
    7.0777    2.1563    0.0000 C   0  0
    6.4176    2.6513    0.0000 N   0  0
    5.7430    2.1765    0.0000 C   0  0
    7.7867    2.5761    0.0000 O   0  0
    5.0230    2.5928    0.0000 O   0  0
    6.7895   -0.0509    0.0000 C   0  0
    7.1938   -0.7692    0.0000 C   0  0
    8.0196   -0.7784    0.0000 C   0  0
    8.0329    0.6520    0.0000 C   0  0
    8.4374   -0.0615    0.0000 C   0  0
    9.2558   -0.0669    0.0000 C   0  0
    9.6706    0.6404    0.0000 C   0  0
    9.2611    1.3547    0.0000 C   0  0
    8.4440    1.3566    0.0000 C   0  0
 15 16  1  0
  4  5  1  0
 15 17  1  0
  5  8  2  0
 11 18  1  0
 18  2  2  0
  1  2  1  0
  8  9  1  0
  9 10  1  0
  2 19  1  0
 19 20  1  0
 20 21  1  0
 21 18  1  0
 10 11  2  0
 19 22  2  0
 11  7  1  0
 21 23  2  0
  7  6  2  0
  1 24  2  0
  9 12  1  0
 24 25  1  0
  6  3  1  0
 25 26  2  0
 26 28  1  0
 27  1  1  0
 12 13  1  0
  7  8  1  0
 27 28  1  0
 13 14  1  0
 28 29  2  0
  3  4  2  0
 29 30  1  0
 14 15  1  0
 30 31  2  0
 31 32  1  0
 32 27  2  0
M  END

><pIC50 value against TTDC00182>
7.0087739243075

><pIC50 value against TTDC00178>
6.78251605578609

$$$$

          11280715202D 1   1.00000     0.00000     0

 33 36  0     1  0            999 V2000
    3.5542    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -2.5875    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5542    1.1250    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4167    1.1458    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -1.3417    0.0000 N   0  0  0  0  0  0           0  0  0
    6.4042    1.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    1.9625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6917    2.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9875    1.1375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8417   -0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417    2.3708    0.0000 N   0  0  0  0  0  0           0  0  0
    3.5625   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -4.2292    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1292   -1.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5542   -3.8167    0.0000 C   0  0  1  0  0  0           0  0  0
    2.1292    1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1292    0.7333    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292    1.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7042   -0.0917    0.0000 O   0  0  0  0  0  0           0  0  0
    7.1167    2.3958    0.0000 O   0  0  0  0  0  0           0  0  0
    2.1292   -2.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1292   -3.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2750   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1375   -0.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9917   -0.5125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.1125    3.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2667   -5.0542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  5  1  0     0  0
  3  1  1  0     0  0
  4  8  2  0     0  0
  5 19  2  0     0  0
  6 17  2  0     0  0
  7 11  2  0     0  0
  8 12  1  0     0  0
  9 13  1  0     0  0
 10  3  2  0     0  0
 11  9  1  0     0  0
 12  9  2  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15  1  2  0     0  0
 16  2  1  0     0  0
 17 14  1  0     0  0
 18 28  1  0     0  0
 19 20  1  0     0  0
 20 14  2  0     0  0
 21 16  1  0     0  0
 22 24  2  0     0  0
 23  4  1  0     0  0
 24 15  1  0     0  0
 25  8  1  0     0  0
 26  7  1  0     0  0
 27  2  1  0     0  0
 28 27  1  0     0  0
 21 29  1  6     0  0
 30 23  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 29  1  0     0  0
 10 22  1  0     0  0
  7  4  1  0     0  0
  6  5  1  0     0  0
 18 21  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.54151323620179

><pIC50 value against TTDC00178>
5.54151323620179

$$$$

          11280715002D 1   1.00000     0.00000     0

 37 44  0     1  0            999 V2000
    2.0292   -6.3792    0.0000 C   0  0  1  0  0  0           0  0  0
    1.7625   -5.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    3.5917   -5.4042    0.0000 N   0  0  3  0  0  0           0  0  0
    2.1917   -4.9125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8042   -6.6500    0.0000 O   0  0  0  0  0  0           0  0  0
    3.5000   -6.2125    0.0000 C   0  0  3  0  0  0           0  0  0
    3.3500   -4.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -4.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8500   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -3.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9167   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1667   -4.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -7.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    3.7125   -7.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -2.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9000   -7.5542    0.0000 C   0  0  1  0  0  0           0  0  0
    2.2917   -2.1792    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6917   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -5.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1250   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2000   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7792   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7625   -2.2417    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292   -6.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0000   -8.5292    0.0000 N   0  0  0  0  0  0           0  0  0
    1.3417   -7.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5542   -3.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -4.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5125   -5.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7375   -4.6500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1667   -3.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.2250   -4.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    2.2042   -9.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6000   -7.2917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  5  2  0     0  0
  9  4  2  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12 13  2  0     0  0
 13  9  1  0     0  0
 14 10  2  0     0  0
 15 11  2  0     0  0
 16  1  1  0     0  0
 17 19  1  0     0  0
 18 12  1  0     0  0
 19 16  1  0     0  0
 20 21  1  0     0  0
 21 13  1  0     0  0
 22 10  1  0     0  0
 23 11  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 18  2  0     0  0
  1 27  1  6     0  0
 19 28  1  1     0  0
 16 29  1  1     0  0
 30 33  1  0     0  0
 31 32  1  0     0  0
 32 22  2  0     0  0
 33 23  2  0     0  0
 34 30  1  0     0  0
 35 31  1  0     0  0
 36 28  1  0     0  0
 37 29  1  0     0  0
  7 17  1  0     0  0
  9 14  1  0     0  0
  5  3  1  0     0  0
  8 15  1  0     0  0
 24 31  2  0     0  0
  8 12  1  0     0  0
 18 20  1  0     0  0
 30 25  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.65757731917779

><pIC50 value against TTDC00178>
6.65757731917779

$$$$

          11280715292D 1   1.00000     0.00000     0

 35 42  0     1  0            999 V2000
    0.6417   -3.4250    0.0000 C   0  0  1  0  0  0           0  0  0
    0.8167   -2.6167    0.0000 N   0  0  3  0  0  0           0  0  0
   -1.1083   -2.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    0.6375   -4.2500    0.0000 C   0  0  1  0  0  0           0  0  0
    0.2667   -2.0000    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9375   -3.4167    0.0000 C   0  0  1  0  0  0           0  0  0
   -0.5500   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1458   -3.6750    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.9583   -1.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6917   -1.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5500   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9458   -4.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2875   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5750   -2.2875    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8583   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7625   -1.4500    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5000   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8083    0.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1250    0.7125    0.0000 N   0  0  0  0  0  0           0  0  0
    1.4625   -4.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5417    0.2208    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8500   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.5875    0.4833    0.0000 O   0  0  0  0  0  0           0  0  0
    1.8750   -3.5292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.4375   -3.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8750   -4.9625    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3167   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.6083   -2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1667   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4250   -0.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1833   -1.2917    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2708   -2.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9917   -2.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9125   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6583   -3.8250    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  8  1  0     0  0
  7  5  2  0     0  0
  8  1  1  0     0  0
  9  7  1  0     0  0
 10  5  1  0     0  0
 11 13  1  0     0  0
 12  4  1  0     0  0
 13 10  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 15  2  0     0  0
 17 14  2  0     0  0
 18 11  1  0     0  0
 19 21  1  0     0  0
  4 20  1  6     0  0
 21 13  1  0     0  0
  4 22  1  1     0  0
 23 18  2  0     0  0
 24 20  2  0     0  0
  1 25  1  6     0  0
 26 20  1  0     0  0
 27 14  1  0     0  0
 28 15  1  0     0  0
 29 17  1  0     0  0
 30 16  1  0     0  0
 31 32  1  0     0  0
 32 28  2  0     0  0
 33 27  2  0     0  0
 34 33  1  0     0  0
  6 35  1  6     0  0
 12  6  1  0     0  0
 10 17  1  0     0  0
  7  3  1  0     0  0
 16  9  1  0     0  0
 29 34  2  0     0  0
  9 11  2  0     0  0
 18 19  1  0     0  0
 31 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.42021640338319

><pIC50 value against TTDC00178>
7.42021640338319

$$$$

          11280715002D 1   1.00000     0.00000     0

 44 43  0     1  0            999 V2000
    0.9417   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542   -0.6292    0.0000 O   0  0  0  0  0  0           0  0  0
    2.3667    1.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6542    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0875    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8000    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -5.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -6.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2250    0.1958    0.0000 C   0  0  2  0  0  0           0  0  0
    0.9417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2000    0.1958    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9417   -1.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4875    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3667    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    9.5167    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -7.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0792   -4.7542    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2292    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125   -8.0542    0.0000 C   0  0  0  0  0  0           0  0  0
   13.8000    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542  -10.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417  -10.5292    0.0000 C   0  0  0  0  0  0           0  0  0
   13.0875    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.9417    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
   11.6542    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   12.3667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5125    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -8.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -9.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9417   -9.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6542   -3.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3667   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
   14.5167    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6542  -11.7667    0.0000 C   0  0  0  0  0  0           0  0  0
  2  6  1  0     0  0
  3  1  1  0     0  0
  4  1  2  0     0  0
  5  2  2  0     0  0
  6 12  1  0     0  0
  7 18  1  0     0  0
  8  7  2  0     0  0
  9 17  1  0     0  0
 10  9  2  0     0  0
 11  3  1  1     0  0
 12 11  1  0     0  0
 13 16  1  0     0  0
 14  1  1  0     0  0
 15  2  1  0     0  0
 16 11  1  0     0  0
 17 24  1  0     0  0
 18 23  1  0     0  0
 19  8  1  0     0  0
 20 10  1  0     0  0
 21 15  1  0     0  0
 22 14  1  0     0  0
 23 37  1  0     0  0
 24 31  1  0     0  0
 25 19  1  0     0  0
 26 20  1  0     0  0
 27 30  1  0     0  0
 28 29  1  0     0  0
 29 40  1  0     0  0
 30 34  1  0     0  0
 31 42  1  0     0  0
 32 25  1  0     0  0
 33 32  1  0     0  0
 34 33  1  0     0  0
 35 21  1  0     0  0
 36 35  1  0     0  0
 37 36  1  0     0  0
 38 26  1  0     0  0
 39 38  1  0     0  0
 40 39  1  0     0  0
 41 22  1  0     0  0
 42 41  1  0     0  0
 43 27  1  0     0  0
 44 28  1  0     0  0
M  END

><pIC50 value against TTDC00182>
7.05948351506743

><pIC50 value against TTDC00178>


$$$$

          11280715302D 1   1.00000     0.00000     0

 29 32  0     1  0            999 V2000
    3.6792   -4.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6667   -3.4792    0.0000 N   0  0  0  0  0  0           0  0  0
    4.3917   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -3.4750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792   -3.0667    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1167   -5.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    5.7917   -3.0542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6792   -5.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8292   -5.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2542   -5.9417    0.0000 C   0  0  3  0  0  0           0  0  0
    2.2542   -4.2917    0.0000 C   0  0  3  0  0  0           0  0  0
    6.5167   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0917   -4.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    6.5042   -3.4667    0.0000 C   0  0  1  0  0  0           0  0  0
    1.5417   -5.5375    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5417   -4.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3667   -2.2417    0.0000 C   0  0  3  0  0  0           0  0  0
    7.9417   -3.4625    0.0000 O   0  0  0  0  0  0           0  0  0
    1.5292   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5292   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9667   -3.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2167   -3.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6542   -1.8375    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  3  1  0     0  0
  5  6  2  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  9  1  0     0  0
  9  2  1  0     0  0
 10  7  1  0     0  0
 11  8  1  0     0  0
 12  5  1  0     0  0
 13  4  2  0     0  0
 14  5  1  0     0  0
 15  6  1  0     0  0
 16  4  1  0     0  0
 17  8  2  0     0  0
 18 16  1  0     0  0
 19 20  1  0     0  0
 20 15  1  0     0  0
  9 21  1  1     0  0
 22 27  1  0     0  0
 23 14  1  0     0  0
 24 14  1  0     0  0
 25 15  1  0     0  0
 26 15  1  0     0  0
 18 27  1  6     0  0
 28 21  1  0     0  0
 29 21  1  0     0  0
 12  7  2  0     0  0
 13 10  1  0     0  0
 19 14  1  0     0  0
 11 18  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.39794000867204

><pIC50 value against TTDC00178>
6.39794000867204

$$$$

  SciTegic07091215302D

 24 23  0  0  1  0            999 V2000
    5.4906   -6.4175    0.0000 C   0  0
    7.6408   -6.8308    0.0000 C   0  0
    6.2045   -6.8308    0.0000 O   0  0
    4.7766   -6.8308    0.0000 O   0  0
    6.9185   -6.4175    0.0000 O   0  0
    7.6408   -7.6575    0.0000 O   0  0
    6.2045   -7.6575    0.0000 C   0  0  2  0  0  0
    6.9185   -8.0709    0.0000 C   0  0
    5.4906   -8.8976    0.0000 O   0  0
    5.4906   -5.5908    0.0000 C   0  0
    8.3548   -6.4175    0.0000 C   0  0
    5.4906   -8.0709    0.0000 C   0  0
    5.0772   -4.8768    0.0000 C   0  0
    9.1481   -6.6304    0.0000 C   0  0
    5.0647   -2.0209    0.0000 C   0  0
   11.9038   -5.8872    0.0000 C   0  0
   11.1105   -5.6742    0.0000 C   0  0
    5.4780   -2.7349    0.0000 C   0  0
    9.7326   -6.0417    0.0000 C   0  0
   10.5260   -6.2546    0.0000 C   0  0
    5.0730   -3.4488    0.0000 C   0  0
    5.4863   -4.1628    0.0000 C   0  0
    5.4780   -1.3069    0.0000 C   0  0
   12.4883   -5.3027    0.0000 C   0  0
  2  6  1  0
  3  1  1  0
  4  1  2  0
  5  2  2  0
  6  8  1  0
  7  3  1  6
  8  7  1  0
  9 12  1  0
 10  1  1  0
 11  2  1  0
 12  7  1  0
 13 10  1  0
 14 11  1  0
 15 18  1  0
 16 17  1  0
 17 20  1  0
 18 21  1  0
 19 14  1  0
 20 19  1  0
 21 22  1  0
 22 13  1  0
 23 15  1  0
 24 16  1  0
M  END

><pIC50 value against TTDC00182>
7.48148606012211

><pIC50 value against TTDC00178>
5.28066871301627

$$$$

          11280715142D 1   1.00000     0.00000     0

 25 27  0     0  0            999 V2000
    3.9625    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -0.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3750    1.3458    0.0000 N   0  0  0  0  0  0           0  0  0
    5.0417    0.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7875    0.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7292   -1.3667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -0.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0667   -1.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.3667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.8292    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2750   -0.5917    0.0000 N   0  0  0  0  0  0           0  0  0
   10.4917   -2.9167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.9792   -2.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6500   -1.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0917   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.0042   -2.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5792   -1.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -1.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8792   -1.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7042   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5625   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2292   -3.0042    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 18  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 23  1  0     0  0
 21 19  1  0     0  0
 22 21  1  0     0  0
 23 22  1  0     0  0
 24 16  2  0     0  0
 25 15  2  0     0  0
  5  4  1  0     0  0
  9 10  2  0     0  0
 24 25  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.30102999566398

><pIC50 value against TTDC00178>
5.30102999566398

$$$$

          11280715022D 1   1.00000     0.00000     0

 27 32  0     0  0            999 V2000
    4.7875   -4.6042    0.0000 N   0  0  3  0  0  0           0  0  0
    4.1750   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0125   -2.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2042   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.3042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4667   -1.4417    0.0000 N   0  0  0  0  0  0           0  0  0
    2.8750   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8792   -4.8167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3167   -3.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4917   -4.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -3.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0917   -4.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9292   -1.5042    0.0000 O   0  0  0  0  0  0           0  0  0
    2.0542   -1.8250    0.0000 O   0  0  0  0  0  0           0  0  0
    4.7042   -5.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -2.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2625   -4.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3750   -4.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9500   -5.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6917   -3.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8667   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6625   -4.5750    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  6  1  0     0  0
  5  4  2  0     0  0
  6  2  2  0     0  0
  7  5  1  0     0  0
  8  4  1  0     0  0
  9  8  1  0     0  0
 10  3  2  0     0  0
 11  3  1  0     0  0
 12 13  2  0     0  0
 13  1  1  0     0  0
 14 10  1  0     0  0
 15 11  1  0     0  0
 16  8  2  0     0  0
 17  7  2  0     0  0
 18  1  1  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21 14  2  0     0  0
 22 15  2  0     0  0
 23 18  1  0     0  0
 24 25  1  0     0  0
 25 20  2  0     0  0
 26 21  1  0     0  0
 27 22  1  0     0  0
 12  6  1  0     0  0
 10  5  1  0     0  0
 24 19  2  0     0  0
 14 15  1  0     0  0
  9  7  1  0     0  0
 26 27  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5

><pIC50 value against TTDC00178>
5

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.9542   -2.7875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3042   -2.0417    0.0000 N   0  0  3  0  0  0           0  0  0
    4.3667   -1.9750    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7667   -1.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    4.9375   -1.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -2.7875    0.0000 C   0  0  1  0  0  0           0  0  0
    5.2417   -2.3667    0.0000 O   0  0  0  0  0  0           0  0  0
    4.5500   -0.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -0.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9542   -3.6125    0.0000 C   0  0  2  0  0  0           0  0  0
    4.9917    0.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.0167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.8042    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6292   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7417   -0.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7625    0.8333    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -4.8417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.4417    1.2958    0.0000 N   0  0  0  0  0  0           0  0  0
    6.0917    0.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5375   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9875    1.1208    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8042   -4.9167    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6667   -4.0250    0.0000 O   0  0  0  0  0  0           0  0  0
    6.7792   -2.7875    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8167   -2.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667   -1.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1000   -0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6875   -0.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417   -6.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    4.4667   -6.0500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9667   -5.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3875   -3.6125    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2250   -1.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5000   -1.6167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3417   -0.6042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -2.7875    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 11  1  0     0  0
 12 20  1  1     0  0
 21 22  1  0     0  0
 22 13  1  0     0  0
 23 20  1  0     0  0
 24 19  2  0     0  0
 25 23  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 14  1  0     0  0
 29 15  1  0     0  0
 30 18  1  0     0  0
 31 17  1  0     0  0
 32 33  1  0     0  0
 33 23  1  0     0  0
 34 20  1  0     0  0
 35 26  1  0     0  0
 36 29  2  0     0  0
 37 28  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 21 19  1  0     0  0
 39 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.85387196432176

><pIC50 value against TTDC00178>
7.85387196432176

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    6.7167   -5.4625    0.0000 C   0  0  2  0  0  0           0  0  0
    7.0667   -4.7167    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1292   -4.6500    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5292   -4.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7000   -4.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -5.0417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3000   -5.4625    0.0000 C   0  0  1  0  0  0           0  0  0
    5.7542   -2.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3125   -3.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9667   -3.3792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.5667   -2.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5250   -1.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -1.3792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.8292   -4.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7167   -6.2875    0.0000 C   0  0  2  0  0  0           0  0  0
    6.8542   -1.8875    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7667   -3.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5042   -3.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3000   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0042   -6.6917    0.0000 C   0  0  2  0  0  0           0  0  0
    4.7500   -1.5542    0.0000 O   0  0  0  0  0  0           0  0  0
    7.5417   -5.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6500   -1.6625    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0042   -7.5167    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4292   -6.7000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.6292   -4.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    8.5792   -4.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4500   -3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8625   -2.9750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7292   -7.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1500   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.2625   -4.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1917   -3.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1042   -3.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9875   -4.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4750   -5.4625    0.0000 H   0  0  0  0  0  0           0  0  0
    7.4375   -2.4667    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  7  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8 11  1  0     0  0
  9  5  1  0     0  0
 10  4  1  0     0  0
 11 10  2  0     0  0
 12  8  1  0     0  0
 13 17  1  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16  1  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19 15  2  0     0  0
 20 21  1  0     0  0
 21 16  1  0     0  0
 22 12  2  0     0  0
  1 23  1  6     0  0
 24 17  1  0     0  0
 21 25  1  1     0  0
 16 26  1  1     0  0
 27 15  1  0     0  0
 28 14  1  0     0  0
 29 18  1  0     0  0
 30 19  1  0     0  0
 31 25  1  0     0  0
 32 26  1  0     0  0
 33 28  2  0     0  0
 34 33  1  0     0  0
 35 36  1  0     0  0
 36 27  2  0     0  0
  7 37  1  6     0  0
 17 38  1  1     0  0
  7 20  1  0     0  0
 18 10  1  0     0  0
  3  5  1  0     0  0
  9  8  2  0     0  0
  9 19  1  0     0  0
 34 29  2  0     0  0
 13 12  1  0     0  0
 35 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.88605664769316

><pIC50 value against TTDC00178>
7.88605664769316

$$$$

          11290713132D 1   1.00000     0.00000     0

 25 30  0     0  0            999 V2000
   -1.1600  -11.8463    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2936  -11.8463    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0013  -11.0618    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.4073  -11.0376    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2642  -13.1958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6566  -12.5127    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8951  -13.8267    0.0000 N   0  0  0  0  0  0           0  0  0
   -2.4722  -13.6598    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5209  -12.8025    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.3090  -12.4307    0.0000 C   0  0  0  0  0  0           0  0  0
   -4.0359  -12.9269    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.9741  -13.8065    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.1828  -14.1772    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2288  -10.7534    0.0000 O   0  0  0  0  0  0           0  0  0
    0.1170  -12.4825    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2929  -13.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1176  -13.9036    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9397  -13.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9376  -12.4769    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3464  -13.1898    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1664  -13.1913    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5785  -12.4804    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1646  -11.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3459  -11.7689    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.6969  -10.6181    0.0000 N   0  0  0  0  0  0           0  0  0
  7  5  1  0     0  0
  8  9  2  0     0  0
  9 10  1  0     0  0
 10 11  2  0     0  0
 11 12  1  0     0  0
 12 13  2  0     0  0
 13  8  1  0     0  0
  4 14  2  0     0  0
 15 16  1  0     0  0
  1  6  2  0     0  0
  5 16  2  0     0  0
 15  2  2  0     0  0
  1  2  1  0     0  0
 15 19  1  0     0  0
 16 17  1  0     0  0
 17 18  1  0     0  0
 18 20  1  0     0  0
  2  3  1  0     0  0
 19 20  2  0     0  0
 20 21  1  0     0  0
  4  1  1  0     0  0
 21 22  2  0     0  0
  5  6  1  0     0  0
 22 23  1  0     0  0
  6  9  1  0     0  0
 23 24  2  0     0  0
 24 19  1  0     0  0
  8  7  1  0     0  0
  3 25  1  0     0  0
 25  4  1  0     0  0
M  STY  1   1 SUP
M  SLB  1   1   1
M  SAL   1  1  25
M  SBL   1  2  29  30
M  SMT   1 N
M  END

><pIC50 value against TTDC00182>
6.68824613894425

><pIC50 value against TTDC00178>
6.68824613894425

$$$$

          11280714442D 1   1.00000     0.00000     0

 25 30  0     0  0            999 V2000
    4.0542   -2.0042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2292   -1.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.2875   -0.5417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1042   -0.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0542    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7375    0.7083    0.0000 N   0  0  0  0  0  0           0  0  0
    4.5042   -1.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8417   -1.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5917   -2.6500    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -2.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    5.3125   -1.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0292   -1.3917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9167   -2.2125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.3667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2750    0.5333    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1875    0.4333    0.0000 O   0  0  0  0  0  0           0  0  0
    6.0000   -1.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3875   -0.8875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1125   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1542   -2.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6167   -1.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7417   -1.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5042   -2.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8042   -2.2375    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  4  1  0     0  0
  4  8  2  0     0  0
  5  4  1  0     0  0
  6  3  1  0     0  0
  7  5  1  0     0  0
  8  1  1  0     0  0
  9  2  1  0     0  0
 10  1  1  0     0  0
 11  2  1  0     0  0
 12  8  1  0     0  0
 13  9  1  0     0  0
 14 11  1  0     0  0
 15 10  1  0     0  0
 16  6  2  0     0  0
 17  5  2  0     0  0
 18 12  1  0     0  0
 19 13  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 19  2  0     0  0
 23 18  2  0     0  0
 24 21  2  0     0  0
 25 20  2  0     0  0
 15 12  2  0     0  0
  9  3  2  0     0  0
 13 14  2  0     0  0
 23 25  1  0     0  0
  6  7  1  0     0  0
 24 22  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.50863830616573

><pIC50 value against TTDC00178>
6.50863830616573

$$$$

          11280715262D 1   1.00000     0.00000     0

 50 58  0     1  0            999 V2000
    7.3292   -1.8792    0.0000 C   0  0  2  0  0  0           0  0  0
    7.6750   -1.1417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.7375   -1.0667    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1375   -0.5042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3042   -0.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -1.8792    0.0000 C   0  0  1  0  0  0           0  0  0
    6.6167   -1.4667    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9167    0.2458    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    0.1958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3292   -2.7042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.3625    0.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.1167    0.0000 C   0  0  2  0  0  0           0  0  0
    7.1792    0.9208    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4417   -0.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0000   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9042   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3792    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1167    0.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792   -6.8292    0.0000 N   0  3  0  0  0  0           0  0  0
    7.3542   -6.8125    0.0000 N   0  3  0  0  0  0           0  0  0
    5.9042   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6167   -3.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    5.9125   -5.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1292    1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2000   -6.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6292   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8167    2.2083    0.0000 N   0  0  0  0  0  0           0  0  0
    5.9167   -6.8250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4625    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1917   -5.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6250   -5.5792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7667   -6.4167    0.0000 O   0  5  0  0  0  0           0  0  0
    7.3542   -7.6375    0.0000 O   0  5  0  0  0  0           0  0  0
    8.0667   -6.3917    0.0000 O   0  0  0  0  0  0           0  0  0
    4.4792   -7.6542    0.0000 O   0  0  0  0  0  0           0  0  0
    5.1917   -3.9417    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3542    2.0208    0.0000 O   0  0  0  0  0  0           0  0  0
    8.0417   -3.1167    0.0000 O   0  0  0  0  0  0           0  0  0
    8.1542   -1.8792    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1875   -1.1792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2417   -1.0167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667    0.6083    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0542    0.4708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3375   -4.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.7542   -2.7042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8042    0.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125    0.3000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5917   -0.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8667   -0.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0792   -1.8792    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 19 25  1  0     0  0
 20 26  1  0     0  0
 21 22  1  0     0  0
 12 22  1  1     0  0
 23 21  1  0     0  0
 24 11  1  0     0  0
 25 30  2  0     0  0
 26 31  1  0     0  0
 27 29  1  0     0  0
 28 26  2  0     0  0
 29 13  1  0     0  0
 30 23  1  0     0  0
 31 23  2  0     0  0
 32 19  1  0     0  0
 33 20  1  0     0  0
 34 20  2  0     0  0
 35 19  2  0     0  0
 36 21  2  0     0  0
 37 24  2  0     0  0
 10 38  1  1     0  0
  1 39  1  6     0  0
 40 14  1  0     0  0
 41 15  1  0     0  0
 42 18  1  0     0  0
 43 17  1  0     0  0
 44 22  1  0     0  0
 45 38  1  0     0  0
 46 49  1  0     0  0
 47 48  1  0     0  0
 48 41  2  0     0  0
 49 40  2  0     0  0
  6 50  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 46 43  2  0     0  0
  8 11  2  0     0  0
 27 24  1  0     0  0
 47 42  2  0     0  0
 25 28  1  0     0  0
M  CHG  4  19   1  20   1  32  -1  33  -1
M  END

><pIC50 value against TTDC00182>
6.90308998699194

><pIC50 value against TTDC00178>
6.90308998699194

$$$$

          11280715092D 1   1.00000     0.00000     0

 17 19  0     0  0            999 V2000
   -0.2000    2.1458    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.8500    2.6500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5708    3.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    0.4792    2.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2542    3.3958    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.2333    1.3208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6458    2.4250    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4667    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.2958    2.9375    0.0000 S   0  0  0  0  0  0           0  0  0
    1.7542    0.5500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.9333    1.6583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2542    2.3208    0.0000 O   0  0  0  0  0  0           0  0  0
    1.2292    1.1833    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9833    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5167    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.3167   -0.1417    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.7583    1.6833    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  4  1  0     0  0
  6  1  2  0     0  0
  7  2  1  0     0  0
  8  6  1  0     0  0
  9  7  1  0     0  0
 10 13  1  0     0  0
 11  7  2  0     0  0
 12  4  2  0     0  0
 13  8  2  0     0  0
 14  9  1  0     0  0
 15  8  1  0     0  0
 16 15  2  0     0  0
 17 11  1  0     0  0
  5  3  1  0     0  0
 16 10  1  0     0  0
 14 17  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.76955107862173

><pIC50 value against TTDC00178>
5.76955107862173

$$$$

  SciTegic12111210002D

 33 38  0  0  0  0            999 V2000
   -0.4417    1.8667    0.0000 C   0  0
    0.3833    1.8667    0.0000 C   0  0
    0.8708    1.2000    0.0000 C   0  0
   -0.6958    2.6542    0.0000 C   0  0
   -0.8542    1.1542    0.0000 C   0  0
    0.6417    2.6542    0.0000 C   0  0
   -0.0292    3.1375    0.0000 N   0  0
   -0.8542   -0.2750    0.0000 C   0  0
   -0.4417    0.4375    0.0000 N   0  0
   -1.6792   -0.2750    0.0000 N   0  0
    0.6583    0.4042    0.0000 C   0  0
   -0.4417   -0.9917    0.0000 N   0  0
   -1.6792    1.1542    0.0000 C   0  0
    1.6917    1.2417    0.0000 C   0  0
    1.3500   -0.0458    0.0000 N   0  0
   -2.0917    0.4375    0.0000 C   0  0
    1.9875    0.4750    0.0000 C   0  0
    0.3833   -2.4208    0.0000 N   0  0
   -1.4792    2.9083    0.0000 O   0  0
    1.4250    2.9083    0.0000 O   0  0
   -0.8542   -1.7042    0.0000 C   0  0
    0.3833   -0.9917    0.0000 C   0  0
    0.7958   -1.7042    0.0000 C   0  0
   -0.4417   -2.4208    0.0000 C   0  0
   -2.0917    1.8667    0.0000 C   0  0
    2.2125    1.8833    0.0000 C   0  0
    0.7958   -3.1333    0.0000 C   0  0
   -2.9167    0.4375    0.0000 C   0  0
    2.8042    0.3458    0.0000 C   0  0
   -2.9167    1.8667    0.0000 C   0  0
    3.0292    1.7542    0.0000 C   0  0
   -3.3292    1.1542    0.0000 C   0  0
    3.3250    0.9875    0.0000 C   0  0
  2  1  2  0
  3  2  1  0
  4  1  1  0
  5  1  1  0
  6  2  1  0
  7  4  1  0
  8  9  1  0
  9  5  2  0
 10 16  1  0
 11  3  2  0
 12  8  1  0
 13  5  1  0
 14  3  1  0
 15 11  1  0
 16 13  2  0
 17 14  2  0
 18 23  1  0
 19  4  2  0
 20  6  2  0
 21 12  1  0
 22 12  1  0
 23 22  1  0
 24 21  1  0
 25 13  1  0
 26 14  1  0
 27 18  1  0
 28 16  1  0
 29 17  1  0
 30 25  2  0
 31 26  2  0
 32 30  1  0
 33 31  1  0
  7  6  1  0
 17 15  1  0
  8 10  2  0
 28 32  2  0
 33 29  2  0
 18 24  1  0
M  END

><pIC50 value against TTDC00182>
8.67778070526608

><pIC50 value against TTDC00178>
9

$$$$

  Mrv0541 04051115152D          

 20 22  0  0  0  0            999 V2000
   -0.2557    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    1.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -0.3396    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0807   -0.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693   -0.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -1.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -1.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6847   -1.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557   -2.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -2.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  2  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 20 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END

><pIC50 value against TTDC00182>
5.22184874961636

><pIC50 value against TTDC00178>
5.22184874961636

$$$$

          11280714512D 1   1.00000     0.00000     0

 39 43  0     1  0            999 V2000
    9.2042   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8167   -2.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6417   -2.7292    0.0000 C   0  0  2  0  0  0           0  0  0
    9.3000   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -2.8042    0.0000 S   0  0  0  0  0  0           0  0  0
    6.3542   -3.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5625   -1.9417    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0667   -2.7292    0.0000 N   0  0  0  0  0  0           0  0  0
    4.2625   -3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917   -1.9417    0.0000 C   0  0  0  0  0  0           0  0  0
   10.1042   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    6.3417   -6.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4542   -3.1625    0.0000 C   0  0  1  0  0  0           0  0  0
   10.5167   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2292   -1.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.6292   -6.8500    0.0000 N   0  0  0  0  0  0           0  0  0
    8.4917   -1.9042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.7625   -1.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -3.9667    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2042   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3500   -5.6167    0.0000 N   0  0  0  0  0  0           0  0  0
    2.6542   -2.9417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -6.8542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.6667   -3.9542    0.0000 N   0  0  0  0  0  0           0  0  0
    2.4417   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7792   -3.9667    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5125   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -3.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0625   -5.2042    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0667   -4.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   11.7417   -4.1292    0.0000 C   0  0  0  0  0  0           0  0  0
   11.3375   -4.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4292   -1.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8167   -0.7667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0167   -0.5542    0.0000 C   0  0  0  0  0  0           0  0  0
  2  3  1  0     0  0
  3  7  1  1     0  0
  4  1  2  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  9  1  0     0  0
  8  2  1  0     0  0
  9 13  1  0     0  0
 10  2  1  0     0  0
 11  3  1  0     0  0
 12  4  1  0     0  0
 13  5  1  0     0  0
 14 23  1  0     0  0
 15 10  1  0     0  0
 16  6  1  0     0  0
 17 11  1  0     0  0
 18 14  2  0     0  0
 19  5  2  0     0  0
 20  8  1  0     0  0
 21  7  2  0     0  0
 22 15  1  0     0  0
 23 31  1  0     0  0
 15 24  1  6     0  0
 25 14  1  0     0  0
 26 15  1  0     0  0
 27 24  1  0     0  0
 13 28  1  6     0  0
 29 12  1  0     0  0
 30 16  1  0     0  0
 31 34  1  0     0  0
 32 27  2  0     0  0
 33 27  1  0     0  0
 34 28  1  0     0  0
 35 30  2  0     0  0
 36 29  2  0     0  0
 37 33  2  0     0  0
 38 32  1  0     0  0
 39 37  1  0     0  0
 16 12  2  0     0  0
 36 35  1  0     0  0
 17  8  1  0     0  0
 20 22  1  0     0  0
 38 39  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.47886191629596

><pIC50 value against TTDC00178>
5.47886191629596

$$$$

          11280715322D 1   1.00000     0.00000     0

 34 41  0     1  0            999 V2000
    8.4625   -0.3750    0.0000 N   0  0  3  0  0  0           0  0  0
    6.5375   -0.3292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.4000   -0.7292    0.0000 N   0  0  3  0  0  0           0  0  0
    7.1042    0.2708    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9292    0.2500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -1.1417    0.0000 C   0  0  2  0  0  0           0  0  0
    6.6875   -1.1417    0.0000 C   0  0  1  0  0  0           0  0  0
    7.1292    1.6958    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9542    1.6750    0.0000 C   0  0  0  0  0  0           0  0  0
    6.7042    0.9958    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542    0.9583    0.0000 C   0  0  0  0  0  0           0  0  0
    8.2292    2.4583    0.0000 C   0  0  0  0  0  0           0  0  0
    6.8917    2.4833    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5750    2.9583    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2250   -0.0542    0.0000 C   0  0  0  0  0  0           0  0  0
    5.7875    0.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1542    0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8917    0.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1167    2.7583    0.0000 O   0  0  0  0  0  0           0  0  0
    9.0167    2.6958    0.0000 O   0  0  0  0  0  0           0  0  0
    7.3917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1125   -1.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.0292   -0.2917    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9667   -0.4125    0.0000 C   0  0  0  0  0  0           0  0  0
    9.8292    1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2417    1.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4000   -2.3792    0.0000 C   0  0  0  0  0  0           0  0  0
   10.6417    0.0583    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5750    0.8833    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    1.0208    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3792    0.2000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.8625   -1.1417    0.0000 H   0  0  0  0  0  0           0  0  0
    8.9042   -1.3542    0.0000 H   0  0  0  0  0  0           0  0  0
  2  4  1  0     0  0
  3  6  1  0     0  0
  4  5  1  0     0  0
  5  1  1  0     0  0
  6  1  1  0     0  0
  7  3  1  0     0  0
  8  9  2  0     0  0
  9 11  1  0     0  0
 10  4  2  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 12  1  0     0  0
 15  1  1  0     0  0
 16  2  1  0     0  0
 17 15  2  0     0  0
 18 10  1  0     0  0
 19 13  2  0     0  0
 20 12  2  0     0  0
 21  3  1  0     0  0
 22 28  1  0     0  0
 23  6  1  0     0  0
 24 16  2  0     0  0
 25 15  1  0     0  0
 26 17  1  0     0  0
 27 18  2  0     0  0
 28 23  1  0     0  0
 29 25  2  0     0  0
 30 29  1  0     0  0
 31 27  1  0     0  0
 32 24  1  0     0  0
  7 33  1  6     0  0
  6 34  1  6     0  0
 11 17  1  0     0  0
  7  2  1  0     0  0
  8 10  1  0     0  0
 26 30  2  0     0  0
 22  7  1  0     0  0
 18 16  1  0     0  0
 13 14  1  0     0  0
 32 31  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.60205999132796

><pIC50 value against TTDC00178>
6.60205999132796

$$$$

          11280715562D 1   1.00000     0.00000     0

 72 84  0     0  0            999 V2000
    5.8944   -1.7445    0.0000 N   0  0  3  0  0  0           0  0  0
    5.8227   -2.4366    0.0000 C   0  0  3  0  0  0           0  0  0
    6.3517   -1.2198    0.0000 C   0  0  0  0  0  0           0  0  0
    7.0390   -1.2115    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0003   -0.6161    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3355   -0.0125    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3780   -0.6124    0.0000 C   0  0  0  0  0  0           0  0  0
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 54 56  2  0     0  0
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 72 71  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.43179827593301

><pIC50 value against TTDC00178>
5.43179827593301

$$$$

  SciTegic01161211222D

 47 50  0  0  0  0            999 V2000
    5.9752   -3.6462    0.0000 C   0  0
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 23 22  1  0
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M  END

><pIC50 value against TTDC00182>
8.60205999132796

><pIC50 value against TTDC00178>
5.49620931694282

$$$$

  SciTegic04301217312D

 24 27  0  0  0  0            999 V2000
    8.4694  -25.9866    0.0000 C   0  0
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 10  7  1  0
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 13 24  1  0
M  END

><pIC50 value against TTDC00182>
5.65757731917779

><pIC50 value against TTDC00178>
5.85387196432176

$$$$

  SciTegic01161211232D

 35 39  0  0  0  0            999 V2000
   -6.0362   -3.4604    0.0000 C   0  0
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  1  2  1  0
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 34 29  1  0
M  END

><pIC50 value against TTDC00182>
7.49485002168009

><pIC50 value against TTDC00178>
7.34678748622466

$$$$

          11280715092D 1   1.00000     0.00000     0

 19 21  0     0  0            999 V2000
   -0.4083    2.3958    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0583    2.9083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7708    3.6750    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4375    1.5708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2792    2.8583    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0542    3.6500    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.8500    2.6833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1917    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.4958    3.1958    0.0000 S   0  0  0  0  0  0           0  0  0
   -2.1333    1.9083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.0542    2.5708    0.0000 O   0  0  0  0  0  0           0  0  0
   -3.1833    2.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0500    0.2333    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9583    1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7208   -0.0500    0.0000 O   0  0  0  0  0  0           0  0  0
    0.9625    1.3333    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.5917    0.8083    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4542   -0.0125    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  2  0     0  0
  5  1  1  0     0  0
  6  5  1  0     0  0
  7  2  1  0     0  0
  8  4  1  0     0  0
  9  7  1  0     0  0
 10  7  2  0     0  0
 11  5  2  0     0  0
 12  9  1  0     0  0
 13  8  2  0     0  0
 14 10  1  0     0  0
 15 13  1  0     0  0
 16  8  1  0     0  0
 17 13  1  0     0  0
 18 16  2  0     0  0
 19 18  1  0     0  0
  6  3  1  0     0  0
 12 14  2  0     0  0
 17 19  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.25963731050576

><pIC50 value against TTDC00178>
5.25963731050576

$$$$

          11280714572D 1   1.00000     0.00000     0

 52 55  0     1  0            999 V2000
    4.7917   -1.2042    0.0000 C   0  0  1  0  0  0           0  0  0
    5.5000   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7917   -2.0292    0.0000 C   0  0  2  0  0  0           0  0  0
    5.5042   -0.7875    0.0000 O   0  0  0  0  0  0           0  0  0
    4.0792   -0.7917    0.0000 C   0  0  3  0  0  0           0  0  0
    8.3542    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    8.3542   -0.8000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.4917   -3.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    7.6375   -1.2042    0.0000 C   0  0  2  0  0  0           0  0  0
    6.2167   -1.2042    0.0000 C   0  0  3  0  0  0           0  0  0
    4.0792    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0750   -2.4375    0.0000 O   0  0  0  0  0  0           0  0  0
    7.6417    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9375   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    5.5042    1.6750    0.0000 O   0  0  0  0  0  0           0  0  0
    6.2167   -2.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2042   -3.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    1.2708    0.0000 C   0  0  1  0  0  0           0  0  0
    3.3667    0.4458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0667   -3.2625    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792    2.5083    0.0000 C   0  0  2  0  0  0           0  0  0
    2.6542    1.6833    0.0000 O   0  0  0  0  0  0           0  0  0
    6.9292    0.0333    0.0000 C   0  0  1  0  0  0           0  0  0
    9.0750    0.4375    0.0000 O   0  0  0  0  0  0           0  0  0
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    4.7792   -3.6792    0.0000 O   0  0  0  0  0  0           0  0  0
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    2.6542    2.5083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3667    2.9208    0.0000 C   0  0  0  0  0  0           0  0  0
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    8.3417   -2.4500    0.0000 O   0  0  0  0  0  0           0  0  0
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    3.2542   -0.7917    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.9167   -2.4417    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9042   -4.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -3.2542    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2208   -3.2417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4917   -3.6542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9250   -3.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2125   -3.2500    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.9333   -3.6500    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  1  1  0     0  0
  5  1  1  0     0  0
  6  7  1  0     0  0
  9  7  1  1     0  0
  8  2  2  0     0  0
  9 14  1  0     0  0
 10  4  1  0     0  0
 11  5  1  0     0  0
  3 12  1  6     0  0
 13  6  1  0     0  0
 14 10  1  0     0  0
 15 19  1  0     0  0
 27 16  1  1     0  0
 17 10  1  0     0  0
 18  8  1  0     0  0
 19 20  1  1     0  0
 20 11  2  0     0  0
 21 12  1  0     0  0
 22 15  1  1     0  0
 23 19  1  0     0  0
 24 13  1  0     0  0
 25  6  2  0     0  0
  1 26  1  1     0  0
 27 29  1  0     0  0
 28 16  1  0     0  0
 29 22  1  0     0  0
 30 24  1  0     0  0
 31 18  2  0     0  0
 32 21  2  0     0  0
 33  9  1  0     0  0
 34 23  1  0     0  0
 35 34  1  0     0  0
 36 18  1  0     0  0
 24 37  1  6     0  0
 33 38  1  6     0  0
 39  5  1  0     0  0
 40  5  1  0     0  0
 41 44  1  0     0  0
 42 21  1  0     0  0
 43 41  1  0     0  0
 44 27  1  0     0  0
 45 33  1  0     0  0
 46 36  1  0     0  0
 47 42  1  0     0  0
 48 49  1  0     0  0
 49 51  1  0     0  0
 50 47  1  0     0  0
 51 50  1  0     0  0
 52 48  1  0     0  0
 17  2  1  0     0  0
 35 22  1  0     0  0
 28 30  1  1     0  0
 43 28  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.90031935889075

><pIC50 value against TTDC00178>
8.18045606445813

$$$$

          11280715572D 1   1.00000     0.00000     0

 77 87  0     1  0            999 V2000
    5.4125   -0.2542    0.0000 C   0  0  3  0  0  0           0  0  0
    5.0167    0.3458    0.0000 C   0  0  3  0  0  0           0  0  0
    2.5292   -3.8667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0375   -5.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9417   -4.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.6417   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.6417   -4.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    1.9500   -5.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8375   -3.2167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7292   -6.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1250   -6.9167    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917    0.3333    0.0000 C   0  0  0  0  0  0           0  0  0
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 39 73  1  6     0  0
 74 53  1  0     0  0
 75 52  1  0     0  0
 76 51  1  0     0  0
 77 54  1  0     0  0
 40 39  1  0     0  0
 13 19  1  0     0  0
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 52 44  2  0     0  0
 42 37  1  0     0  0
 35 41  2  0     0  0
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  8  6  2  0     0  0
  7 22  1  0     0  0
  5  7  2  0     0  0
 21  8  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.09691001300806

><pIC50 value against TTDC00178>
5.09691001300806

$$$$

          11280715262D 1   1.00000     0.00000     0

 38 45  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
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    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
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  2  1  1  0     0  0
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 34 29  2  0     0  0
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M  END

><pIC50 value against TTDC00182>
7

><pIC50 value against TTDC00178>
7

$$$$

  SciTegic01161211242D

 31 35  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00182>
7.13667713987954

><pIC50 value against TTDC00178>
6.59345981956605

$$$$

  SciTegic01181116592D

 37 40  0  0  0  0            999 V2000
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M  END

><pIC50 value against TTDC00182>
7.20065945054642

><pIC50 value against TTDC00178>
8.39794000867204

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDC00182>
8.27572413039921

><pIC50 value against TTDC00178>
8.27572413039921

$$$$

          11280715262D 1   1.00000     0.00000     0

 45 53  0     1  0            999 V2000
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M  END

><pIC50 value against TTDC00182>
6.63827216398241

><pIC50 value against TTDC00178>
6.63827216398241

$$$$

          11280715172D 1   1.00000     0.00000     0

 29 30  0     1  0            999 V2000
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M  END

><pIC50 value against TTDC00182>
6.38510278396687

><pIC50 value against TTDC00178>
7.20760831050175

$$$$

  Mrv0541 04051115152D          

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M  END

><pIC50 value against TTDC00182>
8.63827216398241

><pIC50 value against TTDC00178>
8.17392519729917

$$$$

          11280715092D 1   1.00000     0.00000     0

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 12 13  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.08618614761628

><pIC50 value against TTDC00178>
5.08618614761628

$$$$

          11280715152D 1   1.00000     0.00000     0

 39 45  0     0  0            999 V2000
    6.1000   -4.3500    0.0000 N   0  0  3  0  0  0           0  0  0
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M  END

><pIC50 value against TTDC00182>
5.52287874528034

><pIC50 value against TTDC00178>
5.52287874528034

$$$$

  SciTegic01161211272D

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 43 57  1  0
 44 58  1  0
 37 59  1  0
 38 60  1  0
 39 61  1  0
 47 62  1  0
 48 63  1  0
 49 64  1  0
 52 65  1  0
 53 66  1  0
 54 67  1  0
M  END

><pIC50 value against TTDC00182>
5.39794000867204

><pIC50 value against TTDC00178>
5.39794000867204

$$$$

          11280715152D 1   1.00000     0.00000     0

 23 25  0     0  0            999 V2000
    4.0667    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8167    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5792   -0.4042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4792    1.5333    0.0000 N   0  0  0  0  0  0           0  0  0
    5.1500    1.0458    0.0000 C   0  0  0  0  0  0           0  0  0
    4.8917    0.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -1.1875    0.0000 N   0  0  0  0  0  0           0  0  0
    2.7542   -0.4000    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1667   -1.6667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.5042   -1.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0292    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9375    1.3000    0.0000 O   0  0  0  0  0  0           0  0  0
    5.3792   -0.4042    0.0000 N   0  0  0  0  0  0           0  0  0
    9.2917   -2.1542    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0875   -2.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.2000   -0.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8042   -1.4875    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.9917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.9875   -1.5750    0.0000 C   0  0  0  0  0  0           0  0  0
    7.5042   -0.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6667   -2.3375    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3375   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  1  1  0     0  0
  4  2  1  0     0  0
  5  6  1  0     0  0
  6  1  2  0     0  0
  7  3  1  0     0  0
  8  3  2  0     0  0
  9  7  1  0     0  0
 10  8  1  0     0  0
 11  2  2  0     0  0
 12  5  2  0     0  0
 13  6  1  0     0  0
 14 18  1  0     0  0
 15  9  1  0     0  0
 16 10  1  0     0  0
 17 13  1  0     0  0
 18 20  1  0     0  0
 19 17  1  0     0  0
 20 21  1  0     0  0
 21 19  1  0     0  0
 22 16  2  0     0  0
 23 15  2  0     0  0
  5  4  1  0     0  0
  9 10  2  0     0  0
 22 23  1  0     0  0
M  END

><pIC50 value against TTDC00182>
5.09691001300806

><pIC50 value against TTDC00178>
5.09691001300806

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -0.8583    2.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5083    3.3375    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.2208    4.1042    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.8875    2.0083    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.1708    3.2958    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2583    1.4750    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3958    4.0792    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.3000    3.1125    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.4000    0.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5125    1.7625    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.9458    3.6250    0.0000 S   0  0  0  0  0  0           0  0  0
    1.1417    1.2375    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2292    0.1375    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.5833    2.3458    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6042    3.0083    0.0000 O   0  0  0  0  0  0           0  0  0
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   -3.6333    3.1708    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.4083    2.3708    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -0.1125    0.0000 O   0  0  0  0  0  0           0  0  0
   -1.1750    0.3833    0.0000 C   0  0  0  0  0  0           0  0  0
    0.6500    2.5833    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  2  0     0  0
  5  1  1  0     0  0
  6  4  1  0     0  0
  7  5  1  0     0  0
  8  2  1  0     0  0
  9  6  2  0     0  0
 10  6  1  0     0  0
 11  8  1  0     0  0
 12 10  2  0     0  0
 13  9  1  0     0  0
 14  8  2  0     0  0
 15  5  2  0     0  0
 16 12  1  0     0  0
 17 11  1  0     0  0
 18 14  1  0     0  0
 19 16  1  0     0  0
 20  9  1  0     0  0
 21 10  1  0     0  0
  7  3  1  0     0  0
 17 18  2  0     0  0
 13 16  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.27572413039921

><pIC50 value against TTDC00178>
5.27572413039921

$$$$

          11280714512D 1   1.00000     0.00000     0

 30 32  0     1  0            999 V2000
    6.1792   -2.5250    0.0000 N   0  0  3  0  0  0           0  0  0
    7.0042   -2.5250    0.0000 C   0  0  2  0  0  0           0  0  0
    7.7167   -2.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9250   -1.7375    0.0000 N   0  0  3  0  0  0           0  0  0
    5.6250   -3.1292    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2542   -1.7375    0.0000 C   0  0  0  0  0  0           0  0  0
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    4.0167   -2.7417    0.0000 C   0  0  0  0  0  0           0  0  0
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   10.5667   -2.9375    0.0000 Cl  0  0  0  0  0  0           0  0  0
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    9.8542   -2.5250    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3917   -1.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0042   -1.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    9.1417   -3.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.4292   -4.1750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.7917   -0.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.1792   -0.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3792   -0.3500    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  2  3  1  1     0  0
  4  1  1  0     0  0
  5  1  1  0     0  0
  6  2  1  0     0  0
  7 15  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10  4  1  0     0  0
 11  7  2  0     0  0
 12  4  1  0     0  0
 13  3  2  0     0  0
 14  8  1  0     0  0
 15 22  1  0     0  0
  8 16  1  6     0  0
 17  7  1  0     0  0
 18  8  1  0     0  0
 19 16  1  0     0  0
 20 23  1  0     0  0
 21  9  1  0     0  0
 22 27  1  0     0  0
 23 21  1  0     0  0
 24 19  2  0     0  0
 25 19  1  0     0  0
 21 26  1  6     0  0
 27 26  1  0     0  0
 28 25  2  0     0  0
 29 24  1  0     0  0
 30 28  1  0     0  0
  6 10  1  0     0  0
 12 14  1  0     0  0
 29 30  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.27736607746619

><pIC50 value against TTDC00178>
6.27736607746619

$$$$

  Mrv0541 04051115152D          

 25 29  0  0  0  0            999 V2000
    2.6493    2.3860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    0.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9204    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1481    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8081    0.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3694   -1.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2707   -2.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7880   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -0.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  8 11  2  0  0  0  0
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 19  9  2  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
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 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 18 14  2  0  0  0  0
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 15 17  1  0  0  0  0
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 18 20  1  0  0  0  0
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 25 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END

><pIC50 value against TTDC00182>
5.46852108295775

><pIC50 value against TTDC00178>
5.46852108295775

$$$$

          11280715142D 1   1.00000     0.00000     0

 47 54  0     0  0            999 V2000
    5.2875   -4.3500    0.0000 N   0  0  3  0  0  0           0  0  0
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    9.3542   -5.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9000   -3.7500    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1292   -3.0250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4792   -3.0375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8917   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7125   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3542   -4.3625    0.0000 N   0  0  0  0  0  0           0  0  0
   10.6542   -5.0917    0.0000 C   0  0  0  0  0  0           0  0  0
   10.5792   -5.9167    0.0000 N   0  0  3  0  0  0           0  0  0
    9.9042   -4.7667    0.0000 C   0  0  0  0  0  0           0  0  0
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    1.2667   -3.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.1875   -3.8917    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
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 10  4  1  0     0  0
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 13  3  1  0     0  0
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 16  1  1  0     0  0
 17  6  1  0     0  0
 18  3  2  0     0  0
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 21  8  1  0     0  0
 22 20  2  0     0  0
 23  7  1  0     0  0
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 26  1  1  0     0  0
 27 11  1  0     0  0
 28  9  1  0     0  0
 29 31  1  0     0  0
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 32 17  2  0     0  0
 33 21  2  0     0  0
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 45 40  2  0     0  0
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 47 42  2  0     0  0
 15  5  1  0     0  0
 39 44  2  0     0  0
  7  8  1  0     0  0
 25 23  2  0     0  0
 24 21  1  0     0  0
 46 47  1  0     0  0
 14  6  1  0     0  0
 12 11  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.30102999566398

><pIC50 value against TTDC00178>
6.30102999566398

$$$$

  SciTegic01181116592D

 34 37  0  0  0  0            999 V2000
    5.6588   -7.5672    0.0000 C   0  0  2  0  0  0
    5.6588   -8.3928    0.0000 C   0  0
    6.3719   -8.8035    0.0000 C   0  0  1  0  0  0
    7.0850   -8.3928    0.0000 C   0  0
    7.0850   -7.5672    0.0000 C   0  0  2  0  0  0
    6.3719   -7.1523    0.0000 O   0  0
    4.2317   -6.7416    0.0000 C   0  0
    4.9448   -7.9779    0.0000 O   0  0
    5.6579   -6.7416    0.0000 C   0  0
    4.9448   -6.3268    0.0000 C   0  0
    3.5208   -7.9831    0.0000 C   0  0
    3.5220   -8.8087    0.0000 C   0  0
    2.8071   -9.2204    0.0000 O   0  0
    4.2352  -10.0439    0.0000 C   0  0  2  0  0  0
    4.9513  -10.4578    0.0000 C   0  0
    3.5244  -10.4598    0.0000 C   0  0
    3.5256  -11.2855    0.0000 O   0  0
    5.6663  -10.0419    0.0000 C   0  0
    6.3824  -10.4558    0.0000 O   0  0
    5.6651   -9.2163    0.0000 O   0  0
    4.2340   -9.2183    0.0000 O   0  0
    6.3641   -9.6290    0.0000 H   0  0
    7.8017   -7.1586    0.0000 C   0  0
    8.5161   -7.5714    0.0000 C   0  0
    8.5137   -8.3969    0.0000 C   0  0
    9.2238   -8.8139    0.0000 C   0  0
    9.2214   -9.6395    0.0000 C   0  0
    8.5089  -10.0461    0.0000 C   0  0
    8.5061  -10.8710    0.0000 C   0  0
    9.2168  -11.2888    0.0000 C   0  0
    9.9359  -10.8716    0.0000 C   0  0
    9.9352  -10.0481    0.0000 C   0  0
    4.2317   -7.5672    0.0000 C   0  0  1  0  0  0
    3.8192   -6.8527    0.0000 H   0  0
  1  6  1  0
 14 16  1  6
  2  3  1  0
 16 17  1  0
  3  4  1  0
 15 18  1  0
  7 10  1  0
 18 19  2  0
 33  8  1  0
 18 20  1  0
  3 20  1  0
  8  1  1  0
 14 21  1  0
  1  9  1  0
  3 22  1  6
  9 10  1  0
  5 23  1  6
  5  4  1  0
 23 24  1  0
 33 11  1  0
 24 25  1  0
  5  6  1  0
 25 26  1  0
 11 12  1  0
 26 27  1  0
  7 33  1  0
 27 28  2  0
 12 13  2  0
 28 29  1  0
 12 21  1  0
 29 30  2  0
 30 31  1  0
  1  2  1  6
 31 32  2  0
 32 27  1  0
 14 15  1  0
 33 34  1  6
M  END

><pIC50 value against TTDC00182>
5.61978875828839

><pIC50 value against TTDC00178>
6.76955107862173

$$$$

          11280715202D 1   1.00000     0.00000     0

 29 31  0     0  0            999 V2000
    4.5417   -1.1167    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -1.9500    0.0000 N   0  0  0  0  0  0           0  0  0
    7.4042   -1.9292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    7.3917   -1.1000    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -2.3625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9750   -1.9375    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6792   -0.6917    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.4167    0.0000 N   0  0  0  0  0  0           0  0  0
    5.2542   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -3.1875    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -0.7042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.8292   -4.8375    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -3.5917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8292   -5.6625    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -1.9500    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1167   -2.3417    0.0000 O   0  0  0  0  0  0           0  0  0
    3.1167   -4.4167    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1167   -1.1250    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1042   -0.6792    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6917   -3.1667    0.0000 O   0  0  0  0  0  0           0  0  0
    1.6875   -6.0750    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1167   -6.0750    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.6625    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1250   -3.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    5.9792   -3.5875    0.0000 C   0  0  0  0  0  0           0  0  0
    8.1000    0.1458    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  5  1  0     0  0
  4  8  1  0     0  0
  5  9  2  0     0  0
  6 11  1  0     0  0
  7  2  2  0     0  0
  8  6  2  0     0  0
  9  6  1  0     0  0
 10 15  2  0     0  0
 11  1  1  0     0  0
 12  7  1  0     0  0
 13  1  2  0     0  0
 14 20  2  0     0  0
 15 12  1  0     0  0
 16 12  2  0     0  0
 17 14  1  0     0  0
 18 21  2  0     0  0
 19  3  1  0     0  0
 20 16  1  0     0  0
 21 13  1  0     0  0
 22  5  1  0     0  0
 23  4  1  0     0  0
 24 26  1  0     0  0
 25 17  1  0     0  0
 26 25  1  0     0  0
 27 19  1  0     0  0
 28 23  1  0     0  0
 29 22  1  0     0  0
  7 18  1  0     0  0
  3  4  2  0     0  0
 14 10  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.82390874094432

><pIC50 value against TTDC00178>
6.82390874094432

$$$$

          11280715262D 1   1.00000     0.00000     0

 40 47  0     1  0            999 V2000
    5.2542   -3.5167    0.0000 C   0  0  2  0  0  0           0  0  0
    5.6042   -2.7750    0.0000 N   0  0  3  0  0  0           0  0  0
    3.6667   -2.7042    0.0000 N   0  0  3  0  0  0           0  0  0
    5.0667   -2.1417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.2375   -2.1125    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -3.5167    0.0000 C   0  0  1  0  0  0           0  0  0
    4.5417   -3.1000    0.0000 O   0  0  0  0  0  0           0  0  0
    3.8500   -1.3875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5042   -1.4375    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2542   -4.3417    0.0000 C   0  0  2  0  0  0           0  0  0
    4.2917   -0.6792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5417   -4.7500    0.0000 C   0  0  2  0  0  0           0  0  0
    5.1042   -0.7125    0.0000 C   0  0  0  0  0  0           0  0  0
    6.3667   -2.4542    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -2.3417    0.0000 C   0  0  0  0  0  0           0  0  0
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    6.3042   -1.6292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0417   -1.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5500   -5.5667    0.0000 N   0  0  3  0  0  0           0  0  0
    4.0625    0.1083    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8375   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
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    3.8375   -6.8042    0.0000 O   0  0  0  0  0  0           0  0  0
    3.2875    0.3875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.9667   -4.7542    0.0000 O   0  0  0  0  0  0           0  0  0
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    7.1167   -2.8167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.9875   -1.1667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4000   -1.0292    0.0000 C   0  0  0  0  0  0           0  0  0
    5.2667   -5.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    6.6875   -4.3417    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4042   -5.9875    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5250   -2.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8000   -2.3500    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7292   -1.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6417   -1.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0125   -3.5167    0.0000 H   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  6  1  0     0  0
  4  2  1  0     0  0
  5  4  2  0     0  0
  6  7  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  4  1  0     0  0
 10  1  1  0     0  0
 11 13  1  0     0  0
 12 10  1  0     0  0
 13  9  2  0     0  0
 14  2  1  0     0  0
 15  3  1  0     0  0
 16 12  1  0     0  0
 17 14  2  0     0  0
 18 15  2  0     0  0
 12 19  1  1     0  0
 20 11  1  0     0  0
 21 19  1  0     0  0
 22 23  1  0     0  0
 23 13  1  0     0  0
 24 21  2  0     0  0
 25 20  2  0     0  0
 10 26  1  1     0  0
  1 27  1  6     0  0
 28 21  1  0     0  0
 29 15  1  0     0  0
 30 14  1  0     0  0
 31 17  1  0     0  0
 32 18  1  0     0  0
 33 19  1  0     0  0
 34 26  1  0     0  0
 35 28  1  0     0  0
 36 29  2  0     0  0
 37 30  2  0     0  0
 38 37  1  0     0  0
 39 36  1  0     0  0
  6 40  1  6     0  0
  6 16  1  0     0  0
 17  9  1  0     0  0
  3  5  1  0     0  0
  8 18  1  0     0  0
 38 31  2  0     0  0
  8 11  2  0     0  0
 22 20  1  0     0  0
 39 32  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.74472749489669

><pIC50 value against TTDC00178>
6.74472749489669

$$$$

          11280715092D 1   1.00000     0.00000     0

 21 23  0     0  0            999 V2000
   -1.1583    3.4208    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.8083    3.9333    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.5250    4.7000    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.4750    3.8833    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7000    4.6667    0.0000 O   0  0  0  0  0  0           0  0  0
   -2.6083    3.7083    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.1958    2.5958    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.2500    4.2167    0.0000 S   0  0  0  0  0  0           0  0  0
    0.7042    1.0125    0.0000 C   0  0  0  0  0  0           0  0  0
   -2.8875    2.9333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.3000    3.5958    0.0000 O   0  0  0  0  0  0           0  0  0
    1.3417    0.4875    0.0000 N   0  0  3  0  0  0           0  0  0
   -3.9375    3.7583    0.0000 C   0  0  0  0  0  0           0  0  0
   -3.7125    2.9625    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.5583    2.0708    0.0000 C   0  0  0  0  0  0           0  0  0
    0.8417    1.8333    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.0708    0.7333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.2042    2.3583    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.7083    1.2583    0.0000 C   0  0  0  0  0  0           0  0  0
    1.2000   -0.3292    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1167    0.7708    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  4  1  0     0  0
  6  2  1  0     0  0
  7  1  2  0     0  0
  8  6  1  0     0  0
  9 17  2  0     0  0
 10  6  2  0     0  0
 11  4  2  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 10  1  0     0  0
 15  7  1  0     0  0
 16 18  2  0     0  0
 17 19  1  0     0  0
 18 15  1  0     0  0
 19 15  2  0     0  0
 20 12  1  0     0  0
 21 12  1  0     0  0
  5  3  1  0     0  0
 16  9  1  0     0  0
 13 14  2  0     0  0
M  END

><pIC50 value against TTDC00182>
5.67778070526608

><pIC50 value against TTDC00178>
5.67778070526608

$$$$

          11280714442D 1   1.00000     0.00000     0

 25 29  0     0  0            999 V2000
    0.9917   -0.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8292   -0.7625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.2375   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5792   -1.4667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0875    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7375    0.0333    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4125    0.5208    0.0000 N   0  0  0  0  0  0           0  0  0
    1.8167   -2.1917    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9917   -2.1875    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.2250   -1.6375    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0500   -1.6417    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -2.8000    0.0000 N   0  0  0  0  0  0           0  0  0
    2.3792   -2.8042    0.0000 N   0  0  0  0  0  0           0  0  0
    3.1292   -2.4667    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3208   -2.4625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.8667    0.2833    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.0458    0.2875    0.0000 O   0  0  0  0  0  0           0  0  0
   -0.8958   -1.1500    0.0000 C   0  0  0  0  0  0           0  0  0
    3.7125   -1.1625    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0708   -2.7917    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8875   -2.8042    0.0000 C   0  0  0  0  0  0           0  0  0
    4.4667   -1.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.6500   -1.4792    0.0000 C   0  0  0  0  0  0           0  0  0
    4.5542   -2.3167    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7375   -2.3125    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  2  0     0  0
  3  2  1  0     0  0
  4  1  1  0     0  0
  5  2  1  0     0  0
  6  1  1  0     0  0
  7  6  1  0     0  0
  8  3  2  0     0  0
  9  4  2  0     0  0
 10  4  1  0     0  0
 11  3  1  0     0  0
 12  9  1  0     0  0
 13  8  1  0     0  0
 14 11  2  0     0  0
 15 10  2  0     0  0
 16  5  2  0     0  0
 17  6  2  0     0  0
 18 10  1  0     0  0
 19 11  1  0     0  0
 20 15  1  0     0  0
 21 14  1  0     0  0
 22 19  2  0     0  0
 23 18  2  0     0  0
 24 22  1  0     0  0
 25 23  1  0     0  0
  5  7  1  0     0  0
 15 12  1  0     0  0
 13 14  1  0     0  0
 25 20  2  0     0  0
 21 24  2  0     0  0
M  END

><pIC50 value against TTDC00182>
6.72124639904717

><pIC50 value against TTDC00178>
6.72124639904717

$$$$

  SciTegic01161211242D

 32 36  0  0  0  0            999 V2000
   21.5865   -8.4080    0.0000 C   0  0
   21.5877   -9.2358    0.0000 C   0  0
   20.8726   -9.6489    0.0000 C   0  0
   20.8744   -7.9951    0.0000 C   0  0
   20.1586   -8.4044    0.0000 C   0  0
   20.1583   -9.2358    0.0000 C   0  0
   19.3675   -9.4925    0.0000 N   0  0
   18.8789   -8.8197    0.0000 C   0  0
   19.3679   -8.1473    0.0000 C   0  0
   18.9631   -7.4285    0.0000 C   0  0
   17.4297   -7.8327    0.0000 C   0  0
   18.1418   -7.4160    0.0000 C   0  0
   19.2336   -6.6478    0.0000 C   0  0
   18.5735   -6.1528    0.0000 N   0  0
   17.8989   -6.6276    0.0000 C   0  0
   19.9426   -6.2279    0.0000 O   0  0
   17.1788   -6.2112    0.0000 O   0  0
   16.7146   -7.4227    0.0000 C   0  0
   16.0030   -7.8387    0.0000 C   0  0
   16.0073   -8.6645    0.0000 C   0  0
   15.2859   -7.4298    0.0000 O   0  0
   14.5733   -7.8463    0.0000 C   0  0
   13.8564   -7.4374    0.0000 C   0  0
   13.1437   -7.8538    0.0000 N   0  0
   12.4268   -7.4449    0.0000 C   0  0
   13.1481   -8.6792    0.0000 C   0  0
   17.4378   -8.6544    0.0000 C   0  0
   16.7308   -9.0682    0.0000 C   0  0
   16.7365   -9.8856    0.0000 C   0  0
   17.4488  -10.2902    0.0000 C   0  0
   18.1565   -9.8714    0.0000 C   0  0
   18.1472   -9.0553    0.0000 C   0  0
 15 12  1  0
  5  4  2  0
 13 16  2  0
  6  7  1  0
 15 17  2  0
  7  8  1  0
 11 18  2  0
  8  9  2  0
 18 19  1  0
  9  5  1  0
 19 20  2  0
 20 28  1  0
 27 11  1  0
  4  1  1  0
 19 21  1  0
  9 10  1  0
 21 22  1  0
  5  6  1  0
 22 23  1  0
 23 24  1  0
 11 12  1  0
 24 25  1  0
 12 10  2  0
 24 26  1  0
  2  3  1  0
  3  6  2  0
 27 28  1  0
  1  2  2  0
 28 29  2  0
 10 13  1  0
 29 30  1  0
 13 14  1  0
 30 31  2  0
 14 15  1  0
 31 32  1  0
 32 27  2  0
M  END

><pIC50 value against TTDC00182>
8.65757731917779

><pIC50 value against TTDC00178>
8.48148606012211

$$$$

          11280715372D 1   1.00000     0.00000     0

 33 37  0     0  0            999 V2000
    0.9292   -4.9000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4417   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4500   -5.5750    0.0000 N   0  0  3  0  0  0           0  0  0
    0.9917   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
    0.7417   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
   -0.3458   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7542   -4.9250    0.0000 C   0  0  0  0  0  0           0  0  0
    1.4042   -2.2500    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.3458   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0667   -2.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    1.8167   -3.5167    0.0000 C   0  0  0  0  0  0           0  0  0
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    0.1292   -9.1542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.9375   -9.3167    0.0000 N   0  0  0  0  0  0           0  0  0
   -0.0458   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
    2.8625   -2.4792    0.0000 O   0  0  0  0  0  0           0  0  0
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   -0.4208   -9.7667    0.0000 N   0  0  0  0  0  0           0  0  0
    2.1917   -4.2250    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -4.0792    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.0625   -5.7292    0.0000 C   0  0  0  0  0  0           0  0  0
    0.1625   -6.9667    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7042   -6.3542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0167   -4.2542    0.0000 C   0  0  0  0  0  0           0  0  0
    0.4167   -7.7542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.4042   -4.9792    0.0000 C   0  0  0  0  0  0           0  0  0
    3.3625   -6.4042    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -4.4917    0.0000 C   0  0  0  0  0  0           0  0  0
   -1.7833   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    2.1000   -7.0875    0.0000 C   0  0  0  0  0  0           0  0  0
    2.9292   -7.1125    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  2  1  0     0  0
  5  4  1  0     0  0
  6  2  1  0     0  0
  7  1  1  0     0  0
  8  5  1  0     0  0
  9  3  1  0     0  0
 10 11  1  0     0  0
 11  4  2  0     0  0
 12  7  2  0     0  0
 13 18  1  0     0  0
 14 13  2  0     0  0
 15  5  2  0     0  0
 16 10  2  0     0  0
 17  3  1  0     0  0
 18 27  1  0     0  0
 19 12  1  0     0  0
 20 13  1  0     0  0
 21  7  1  0     0  0
 22  6  2  0     0  0
 23  9  2  0     0  0
 24 17  1  0     0  0
 25 12  1  0     0  0
 26 21  2  0     0  0
 27 24  1  0     0  0
 28 26  1  0     0  0
 29 19  1  0     0  0
 30 22  1  0     0  0
 31 23  1  0     0  0
 32 25  2  0     0  0
 33 32  1  0     0  0
  6  9  1  0     0  0
 19 28  2  0     0  0
 30 31  2  0     0  0
 10  8  1  0     0  0
 33 29  2  0     0  0
M  END

><pIC50 value against TTDC00182>
7.09691001300806

><pIC50 value against TTDC00178>
7.09691001300806

$$$$

          11280715152D 1   1.00000     0.00000     0

 37 43  0     0  0            999 V2000
    5.7292   -2.8792    0.0000 N   0  0  3  0  0  0           0  0  0
    5.1667   -2.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3417   -2.2792    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5792   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    3.9292   -1.5667    0.0000 C   0  0  0  0  0  0           0  0  0
    4.3375   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    5.1542   -0.8417    0.0000 C   0  0  0  0  0  0           0  0  0
    3.8000   -2.8917    0.0000 N   0  0  0  0  0  0           0  0  0
    6.3875   -1.7167    0.0000 C   0  0  0  0  0  0           0  0  0
    6.4750   -2.5292    0.0000 C   0  0  0  0  0  0           0  0  0
    4.0792   -0.0667    0.0000 C   0  0  0  0  0  0           0  0  0
    3.1292   -1.7417    0.0000 C   0  0  0  0  0  0           0  0  0
    4.7417    0.4208    0.0000 N   0  0  0  0  0  0           0  0  0
    3.0417   -2.5625    0.0000 C   0  0  0  0  0  0           0  0  0
    5.5667   -3.6875    0.0000 C   0  0  0  0  0  0           0  0  0
    5.4125   -0.0625    0.0000 C   0  0  0  0  0  0           0  0  0
    6.1917   -4.2292    0.0000 C   0  0  0  0  0  0           0  0  0
    6.0292   -5.0417    0.0000 C   0  0  0  0  0  0           0  0  0
    8.8542   -5.6792    0.0000 N   0  0  3  0  0  0           0  0  0
    3.2917    0.1875    0.0000 O   0  0  0  0  0  0           0  0  0
    5.2500   -5.3042    0.0000 O   0  0  0  0  0  0           0  0  0
    6.6500   -5.5792    0.0000 N   0  0  0  0  0  0           0  0  0
    7.0417   -1.2250    0.0000 C   0  0  0  0  0  0           0  0  0
    7.2250   -2.8542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.4292   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
    8.0542   -5.8625    0.0000 C   0  0  0  0  0  0           0  0  0
    2.4667   -1.2667    0.0000 C   0  0  0  0  0  0           0  0  0
    2.3000   -2.9042    0.0000 C   0  0  0  0  0  0           0  0  0
    9.4167   -6.2875    0.0000 C   0  0  0  0  0  0           0  0  0
    9.0917   -4.8917    0.0000 C   0  0  0  0  0  0           0  0  0
    7.7917   -1.5542    0.0000 C   0  0  0  0  0  0           0  0  0
    7.8875   -2.3750    0.0000 C   0  0  0  0  0  0           0  0  0
    1.7167   -1.6000    0.0000 C   0  0  0  0  0  0           0  0  0
    9.9042   -4.7042    0.0000 C   0  0  0  0  0  0           0  0  0
   10.2167   -6.1042    0.0000 C   0  0  0  0  0  0           0  0  0
    1.6292   -2.4167    0.0000 C   0  0  0  0  0  0           0  0  0
   10.4667   -5.3167    0.0000 C   0  0  0  0  0  0           0  0  0
  2  1  1  0     0  0
  3  2  1  0     0  0
  4  2  2  0     0  0
  5  3  2  0     0  0
  6  7  2  0     0  0
  7  4  1  0     0  0
  8  3  1  0     0  0
  9 10  2  0     0  0
 10  1  1  0     0  0
 11  6  1  0     0  0
 12  5  1  0     0  0
 13 16  1  0     0  0
 14  8  1  0     0  0
 15  1  1  0     0  0
 16  7  1  0     0  0
 17 15  1  0     0  0
 18 17  1  0     0  0
 19 26  1  0     0  0
 20 11  2  0     0  0
 21 18  2  0     0  0
 22 18  1  0     0  0
 23  9  1  0     0  0
 24 10  1  0     0  0
 25 22  1  0     0  0
 26 25  1  0     0  0
 27 12  1  0     0  0
 28 14  1  0     0  0
 29 19  1  0     0  0
 30 19  1  0     0  0
 31 32  1  0     0  0
 32 24  2  0     0  0
 33 27  2  0     0  0
 34 30  1  0     0  0
 35 29  1  0     0  0
 36 28  2  0     0  0
 37 34  1  0     0  0
  9  4  1  0     0  0
 31 23  2  0     0  0
  5  6  1  0     0  0
 14 12  2  0     0  0
 13 11  1  0     0  0
 33 36  1  0     0  0
 35 37  1  0     0  0
M  END

><pIC50 value against TTDC00182>
6.34678748622466

><pIC50 value against TTDC00178>
6.34678748622466

$$$$

          11280715002D 1   1.00000     0.00000     0

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

><pIC50 value against TTDC00182>
5.23657200643706

><pIC50 value against TTDC00178>
5.23657200643706

$$$$
