(c1ccc(N=Nc2ccc(cc2)C(OC)=O)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1
  MOE2009           2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    0.7560    1.2950    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.2560    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0370    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7430   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870   -2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2430   -1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9870   -2.6580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4870   -2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2260   -2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9830   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4700   -1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7100   -0.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050    0.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980    2.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6950    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990    2.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580    1.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970    3.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    3.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3950    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4370    0.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  2  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  1   1   1
M  CHG  1   2  -1
M  CHG  1   8  -1
M  END
>  <IC50>
36

$$$$
O1CC(C(=O)c2c3cc(OC)ccc3n(c2)Cc2ccc(cc2)C(C)(C)C)=C(O)C1=O
  MOE2009           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3390   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7640   -1.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0320   -3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5390   -4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2940   -5.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -5.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5480   -7.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5480   -7.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -7.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2940   -5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8260   -5.5540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6640   -4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -6.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -6.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8250   -7.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2530   -6.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5700   -5.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590   -4.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -4.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9980   -4.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4270   -4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4570   -6.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6690    1.2670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6830    2.5840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <IC50>
17.1

$$$$
Clc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2ccc(cc2)C(C)(C)C)cc1
  MOE2009           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    4.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    4.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    6.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410    8.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    7.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590    1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7960    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430    2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2500   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <IC50>
52.5

$$$$
O(C)c1c2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2ccc(cc2)C(C)(C)C)ccc1
  MOE2009           2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5550   -0.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6950   -1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6240    0.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1280    0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3450    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0600    3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    2.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    3.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7770    4.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380    3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    4.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1540    2.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3600   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500   -0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9360   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1260    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9300    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3540    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200    2.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0330    1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2060    3.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3100    3.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -2.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -3.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680   -2.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <IC50>
64

$$$$
O=C(/C=C/C1=C(C)C=CC=N1)/C=C/C2=NC=CC=C2C
  MOE2009           2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  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
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
4

$$$$
O=C(/C=C/C1=CC=CC=N1)/C=C/C2=NC=CC=C2
  MOE2009           2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <IC50>
1.6

$$$$
Oc1c2ncccc2c(cc1)Cc1c2c(nccc2)c(O)cc1
  MOE2009           2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0930    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <IC50>
2

$$$$
O=C(/C=C/C1=C(Cl)C=C(Cl)C=N1)/C=C/C2=NC=C(Cl)C=C2Cl
  MOE2009           2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -4.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  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
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <IC50>
1.2

$$$$
O(C(=O)CC(C(O)=O)(C)C)[C@H]1CC[C@]2([C@@H](CC[C@@]3([C@@H]2CC=C2[C@@H]4CC(CC[C@@]4(CC[C@]23C)C(O)=O)(C)C)C)C1(C)C)C
  MOE2009           2D

 42 46  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    5.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    5.2010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    6.4960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560    4.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0440    3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2520    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7480   -1.3050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4960   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9960   -2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480   -1.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7520    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2520    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -0.0160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2520    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7520    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7480   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2480   -1.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4960   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9960   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2480   -1.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9850   -2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9960   -2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4960   -2.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2440   -3.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0520    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7540    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0060   -2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9480   -2.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 11  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 42  1  6  0  0  0
 15 16  1  6  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 38  1  6  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  1  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 28 33  1  6  0  0  0
 29 30  1  0  0  0  0
 31 30  1  6  0  0  0
 31 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <IC50>
5.5100002

$$$$
O(Cc1ccccc1)[C@H]1CC[C@]2([C@@H](CC[C@@]3([C@@H]2CC=C2[C@@H]4CC(CC[C@@]4(CC[C@]23C)C(O)=O)(C)C)C)C1(C)C)C
  MOE2009           2D

 40 45  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2580   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0290    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7420    1.3230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4830    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9830    2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410    1.3420    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0000    0.0390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7580   -1.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2580   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    0.0680    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2580   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7580   -1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000    0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7410    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2410    1.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4830    2.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9830    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2410    1.3520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9710    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9830    2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2250    3.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4830    2.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7680   -2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0620   -1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9920    2.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9380    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    2.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  9  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 40  1  1  0  0  0
 13 14  1  1  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 36  1  1  0  0  0
 17 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  6  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 31  1  1  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <IC50>
0.69999999

$$$$
O1CCN(CC1)c1cc(O)c2c(OC=C(C2=O)c2ccc(O)cc2)c1
  MOE2009           2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -2.5780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4930    2.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7460    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530   -1.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9930    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4930    2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2460    1.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7460    1.3420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000    0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
1.7

$$$$
O(C)c1c(cccc1OC)CC(NC(=O)CCCC[C@@]12[C@@H](CC(CC1)(C)C)C1=CC[C@H]3[C@](CC[C@@H]4[C@@]3(CC[C@H](O)C4(C)C)C)(C)[C@@]1(CC2)C)C(O)=O
  MOE2009           2D

 52 57  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9850    2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2280    3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5140    2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2430    1.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7430    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4850    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9850    2.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7280    3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2280    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9710    5.2630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7140    6.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.9560    7.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4560    7.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7140    6.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4710    5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530    8.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4480    9.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2140    6.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9560    7.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4560    7.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2130    6.5910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4710    5.2880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2280    3.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7280    4.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.4710    5.3050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.7130    6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.4560    7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9560    7.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7130    6.6170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -23.2130    6.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9710    5.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.2740    4.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.9790    3.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2130    6.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9710    5.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9710    5.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2280    3.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7280    3.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7280    3.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570   -1.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140   -2.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 50  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 25  1  6  0  0  0
 20 48  1  0  0  0  0
 21 22  1  6  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  6  0  0  0
 32 45  1  1  0  0  0
 32 46  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  6  0  0  0
 36 44  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 46 47  1  1  0  0  0
 46 49  1  6  0  0  0
 47 48  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
>  <IC50>
3.22

$$$$
O(C)c1ccccc1CC(NC(=O)CCCC[C@@]12[C@@H](CC(CC1)(C)C)C1=CC[C@H]3[C@](CC[C@@H]4[C@@]3(CC[C@H](O)C4(C)C)C)(C)[C@@]1(CC2)C)C(O)=O
  MOE2009           2D

 50 55  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0190    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2550   -1.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5110   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0110   -2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7660   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2660   -3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0210   -5.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.7770   -6.4420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -12.0320   -7.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5320   -7.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7770   -6.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5210   -5.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2360   -8.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5380   -9.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2770   -6.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0320   -7.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5320   -7.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2770   -6.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.5210   -5.1280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -17.2660   -3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7660   -3.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5210   -5.1150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.7770   -6.4170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.5320   -7.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0320   -7.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.7770   -6.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -23.2770   -6.3990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0210   -5.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -22.3170   -4.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -21.0150   -3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2770   -6.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0210   -5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0210   -5.1340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -14.2660   -3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7660   -3.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7660   -3.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890    2.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.3270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 48  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 46  1  1  0  0  0
 19 20  1  1  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  1  0  0  0
 30 43  1  6  0  0  0
 30 44  1  0  0  0  0
 31 32  1  0  0  0  0
 33 32  1  6  0  0  0
 33 34  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  1  0  0  0
 34 42  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 44 45  1  6  0  0  0
 44 47  1  1  0  0  0
 45 46  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
>  <IC50>
4.5599999

$$$$
Fc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2ccc(cc2)C(F)(F)F)cc1
  MOE2009           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    4.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    4.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    6.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410    8.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    7.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590    1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7960    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430    2.5030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2500   -0.3570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    1.5260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <IC50>
12.2

$$$$
Fc1cc2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2ccc(cc2)C(F)(F)F)cc1
  MOE2009           2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    3.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    5.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    6.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    5.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    7.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    6.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    5.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    7.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7220    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5520    4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7580    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650    6.3680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    6.0540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    3.9560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <IC50>
17.799999

$$$$
O1c2c(C(=O)C=C1c1ccc(O)cc1)c(O)cc(O)c2
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -3.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -1.3310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5120   -2.5770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    2.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <IC50>
1.5

$$$$
O1C=C(C(=O)c2c1cc(O)cc2O)c1ccc(O)cc1
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    3.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0010    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0010    2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5010    2.5960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9990    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490    1.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
1.1

$$$$
OC1=CC=CN=C1C(NCC2=CC=C(N)C=C2)=O
  MOE2009           2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    2.6220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200   -2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7600   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <IC50>
1.7

$$$$
OC1=CC=CN=C1C(NCC2=CC=C([N+]([O-])=O)C=C2)=O
  MOE2009           2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    2.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530   -1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530   -1.2750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0050   -2.5730    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0000    0.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
M  CHG  1  15   1
M  CHG  1  16  -1
M  END
>  <IC50>
4

$$$$
OC(=O)c1[nH]cnc1C(=O)Nc1ccc([N+](=O)[O-])cc1
  MOE2009           2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950   -3.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0240   -4.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -4.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680   -3.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600   -1.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760   -3.6580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7480   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720   -1.7730    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4760   -0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2920   -2.7710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4440   -3.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  CHG  1  16   1
M  CHG  1  18  -1
M  END
>  <IC50>
5.3000002

$$$$
OC1=CC=CN=C1C(NC2=CC=C(F)C=C2)=O
  MOE2009           2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.7600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1840    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    2.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990   -0.6800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  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
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <IC50>
8

$$$$
CCN(CC)C(C=C1)=CC=C1/C=C(CC2)/C(N3CCOCC3)=C2/C=N/N=C/C4=CC=NC=C4
  MOE2009           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190    2.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0260    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    4.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430    5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    4.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    5.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8330    4.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9770    2.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4410    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090    5.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5330    6.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4270    7.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    8.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1830    9.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2890    8.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9640    6.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2030    3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6960    4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5670    2.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0600    2.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9310    1.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4240    1.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0460    3.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5390    3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4100    2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7880    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2950    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  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
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  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
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 33  2  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <IC50>
3

$$$$
O1CCN(CC1)C=1/C(/CCC=1\C=N\N=C\c1cccnc1)=C/c1ccc(N(CC)CC)cc1
  MOE2009           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230   -2.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2840   -3.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -4.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1020   -5.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8090   -6.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6860   -5.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -5.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300   -7.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940   -7.3330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1450   -8.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   -9.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0610  -10.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5250  -10.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5390   -9.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880   -8.3070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230   -7.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -2.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2410   -3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170   -4.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1870   -4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1810   -3.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6500   -4.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6440   -2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1140   -3.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1260   -5.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5960   -5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7050   -2.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2350   -2.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 32  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <IC50>
3

$$$$
O1CC(C(=O)c2c3c(n(c2)Cc2c(cccc2C)C)cccc3O)=C(O)C1=O
  MOE2009           2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7380   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2760   -2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010   -4.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4450   -4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8950   -5.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3950   -5.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8720   -4.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020   -3.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6280   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220   -1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2790    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3840   -0.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0590   -2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1640   -3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920   -1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1330   -7.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710   -8.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8710   -8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -7.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3670   -7.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410   -1.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -2.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4700   -0.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    0.7160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <IC50>
7.5

$$$$
Fc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2cc(cc(c2)C)C)cc1
  MOE2009           2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    4.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    4.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    4.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    6.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    8.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    6.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    7.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6130   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0430   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2600    1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840    3.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <IC50>
20.299999

$$$$
O(C)c1cc2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2cc(cc(c2)C)C)cc1
  MOE2009           2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900    1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -0.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7090   -1.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290   -2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -2.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2120   -3.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -5.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790   -6.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -5.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -6.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -7.6840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -6.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900   -7.6390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5510   -5.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250   -1.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250   -2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5050   -1.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7050   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5260   -4.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1460   -4.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9670   -6.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0840   -2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9690    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    0.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <IC50>
53.900002

$$$$
Fc1ccc(cc1)-c1c2c(n(C(C)C)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)cccc2
  MOE2009           2D

 30 32  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9780    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570    5.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3350    6.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410    7.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    6.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120    7.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3330    6.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560    8.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4470    5.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4600    4.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9250    4.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9380    3.5020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4860    2.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4020    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150    2.7190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9630    1.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8800    3.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8930    1.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570    2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4410    0.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    9.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6870    9.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810    8.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    7.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <IC50>
4.8699999

$$$$
OC1=CC=CC2=C1C(C(/C=C(C(O)=O)/O)=O)=CN2CC3=CC(C)=CC(C)=C3
  MOE2009           2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    2.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980    0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630   -4.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -5.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -4.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5710   -3.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -5.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180   -6.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -2.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3990   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -0.2630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810   -1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4180   -1.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4840   -3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0170   -3.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -5.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0150   -2.4960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <IC50>
3.5

$$$$
O(c1c(cc(cc1O)C)\C=C\C(=O)C)c1ccc([C@H](O)CC(C)C)c(OC)c1C(O)=O
  MOE2009           2D

 31 32  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020   -2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980   -2.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040   -5.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980    2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7510    1.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2490   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9980   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5020    2.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    3.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <IC50>
5.8600001

$$$$
[Br-].[P+](Cc1ccc(N=Nc2ccc(cc2)C(=O)C)cc1)(c1ccccc1)(c1ccccc1)c1ccccc1
  MOE2009           2D

 38 41  0  0  0  0  0  0  0  0999 V2000
    2.2940    3.2770    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 P   0  3  0  0  0  0  0  0  0  0  0  0
    1.3680    0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5380    1.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7700    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    0.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0380    1.3110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5370    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2700   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7700   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5370    1.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8050    2.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3050    2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0370    1.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7690   -0.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8050    2.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5030   -1.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1080   -1.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8460   -4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -3.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850    0.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9530   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040   -1.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8870   -2.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6150    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0910    3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3520    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    3.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590    1.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  2 33  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  2  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
M  CHG  1   1  -1
M  CHG  1   2   1
M  END
>  <IC50>
12

$$$$
N(/Nc1ccccc1)=C(\N=Nc1ccccc1)/c1ccccc1
  MOE2009           2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2810   -3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7810   -3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5210   -2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2390   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600    1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810    3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0420    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4580    5.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190    3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <IC50>
20

$$$$
O(C)c1cc2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2ccc(cc2)-c2ccccc2)cc1
  MOE2009           2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9650   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -1.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7400   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290   -4.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -4.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710   -5.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7800   -6.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420   -6.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330   -5.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -7.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0860    0.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    0.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6300    1.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0540    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3580   -0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370   -1.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8130   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7820   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9020   -0.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3260   -0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6300   -2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5090   -3.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0850   -2.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 32  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <IC50>
100

$$$$
Fc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2ccc(cc2)-c2ccccc2)cc1
  MOE2009           2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -0.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -4.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -4.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -5.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -6.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -5.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -6.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5600    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0050    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3810   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3120   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8270   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2030   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6490   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7180   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3420    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8960    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <IC50>
15.8

$$$$
n1(cccc1\C=N\N1CCN(CC1)Cc1ccccc1)C
  MOE2009           2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280   -1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3070   -2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670   -2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -0.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6720    0.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    0.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5510   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9000    1.4660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6180    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2150    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8120    2.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0950    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0620   -0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7460   -0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4640   -0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2790    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
32

$$$$
Oc1c2ncccc2c(cc1)CN1CCN(CC1)Cc1ccccc1
  MOE2009           2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820    2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780    2.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760    2.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870    0.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6850    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6740    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9670    3.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2720    2.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2830    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900    0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
2.2

$$$$
FC(F)(F)Cc1ccc(cc1)Cn1cc(c2c1cccc2OC)C(=O)C=1COC(=O)C=1O
  MOE2009           2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    0.5570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    2.6040    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1550    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4510    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450   -0.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470   -0.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7410   -0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0430   -0.2280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6740    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4190    0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8690   -2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3350   -2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3430   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8850   -0.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    1.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3590    0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2900    2.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7820    3.0880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4130    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9130    4.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4550    5.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6720    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6770    7.9650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8820    5.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3100    6.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <IC50>
51.299999

$$$$
FC(F)(F)c1ccc(cc1)Cn1cc(c2c1cccc2O)C(=O)C=1COC(=O)C=1O
  MOE2009           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    2.5880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.5360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8400    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340    2.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1240    3.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    4.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    3.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4180    4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7220    3.5860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8880    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3580    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0990    3.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0880    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5420    5.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0080    5.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0190    4.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5640    3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5750    2.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9770    0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4690    0.2800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1030   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6030   -0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1490   -2.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680   -3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780   -4.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5760   -2.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0050   -2.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <IC50>
28.280001

$$$$
Clc1cc2c(NC(=O)C(CC(O)=O)=C2c2ccccc2)cc1
  MOE2009           2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0930   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0930   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <IC50>
12.2

$$$$
O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(O)c2
  MOE2009           2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -3.9080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -2.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7560    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130    2.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <IC50>
1.4

$$$$
OC1=CC=CN=C1C(NCC2CCCCC2)=O
  MOE2009           2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    2.6030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7520   -1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5040   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  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
M  END
>  <IC50>
1.9

$$$$
S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCC2CCCCC2)c(O)c(O)c1
  MOE2009           2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    1.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020   -0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070   -2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090   -2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050   -2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000   -0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1910   -1.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1010    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030    2.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6990    2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2070    2.9820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6090    2.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    4.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3070    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <IC50>
8

$$$$
Oc1cc(ccc1O)\C=N\N1CCN(CC1)c1ccccc1
  MOE2009           2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8850   -2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910   -0.7860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -0.0430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8020    1.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1050    2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4000    1.4430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0890   -0.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7030    2.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7120    3.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0150    4.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3100    3.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3020    2.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9980    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  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
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <IC50>
16

$$$$
Fc1ccc(cc1)COc1c2c(OC(=C(O)C2=O)c2cc(O)c(O)cc2)cc(O)c1
  MOE2009           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    2.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2210    2.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5130    2.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8180    2.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1110    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4160    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7090    2.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6970    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3800   -1.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0990    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -0.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9900   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2950    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5880   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8930    0.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.5760   -1.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.8690   -2.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2710   -2.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9780   -1.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4290    4.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1360    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1480    6.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8310    4.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <IC50>
1.8

$$$$
O1CC(C(=O)c2c3cc(OC)ccc3n(c2)Cc2c(cc(cc2C)C)C)=C(O)C1=O
  MOE2009           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570   -2.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    0.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0340    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310    2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    4.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420    5.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5490    4.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9520    4.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    2.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570    1.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    0.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8540    2.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0250    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7990   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9690   -0.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230    2.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6490    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5380   -1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290   -3.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0700   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240   -2.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 27  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <IC50>
33.200001

$$$$
Clc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2c(cc(cc2C)C)C)cc1
  MOE2009           2D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4200   -0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120   -1.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -2.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2610   -1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5500   -2.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180   -3.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7240   -3.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9570   -5.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6900   -6.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -5.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -4.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8610   -5.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860   -6.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -7.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9280   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1300   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9530   -4.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1550   -4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5330   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7100   -2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5080   -1.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6850   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7350   -5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750   -4.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9690    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5480    0.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <IC50>
23.6

$$$$
Fc1cc2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2c(cc(cc2C)C)C)cc1
  MOE2009           2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5850   -3.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8870   -2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9980   -3.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3820   -4.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910   -4.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -5.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3390   -7.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -5.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -6.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1350   -7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -4.6360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -7.1740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4660   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4650   -4.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9340   -3.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9330   -4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4630   -6.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9940   -6.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9950   -5.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5270   -5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4620   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4030   -2.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <IC50>
15.2

$$$$
O=[N+]([O-])c1ccccc1\C=N\N1CCN(CC1)Cc1ccccc1
  MOE2009           2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.7460    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0080    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3060    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3150    5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    2.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    2.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950    0.7220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8030    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6980    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9990    2.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2960    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2920    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  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 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   2   1
M  CHG  1   3  -1
M  END
>  <IC50>
24

$$$$
Oc1c2ncccc2c(cc1)CN1CCN(CC1)c1ccccc1
  MOE2009           2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -2.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870   -0.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710   -3.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7080    2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0010    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6850   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
2.0999999

$$$$
O=C(NCC1CCCCC1)C2=C(CN(C)CC3=CC=C(OCO4)C4=C3C(O)=O)C=CC=C2
  MOE2009           2D

 32 35  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7500    1.2990    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4670    2.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6240    4.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2530    5.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2500    3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7500    6.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  2  0  0  0  0
 12 13  1  0  0  0  0
 12 29  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <IC50>
100

$$$$
FC1=CC=C(CN2C(C=CC=C3OC)=C3C(C(/C=C(C(O)=O)/O)=O)=C2)C=C1
  MOE2009           2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7430    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7300    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2300    3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740    5.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4740    5.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3490    6.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0300    7.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400    8.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5690    8.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8880    6.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3170    6.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4270    7.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7780    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860    4.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0040    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8540    2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0720    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4400    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6580    0.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5890    3.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9230   -0.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3710    4.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3620    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9870    2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2430    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  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
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  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
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <IC50>
36.200001

$$$$
Fc1ccc(cc1)Cn1cc(c2c1cccc2O)C(=O)C=1COC(=O)C=1O
  MOE2009           2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260   -3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9680   -5.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -5.2240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3570   -4.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7810   -4.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7720   -5.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3420   -6.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220   -7.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1300   -8.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5600   -8.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8800   -6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3100   -6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0000   -3.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3660   -4.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8520   -2.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5580   -1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8790    0.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3710    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1290    1.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9730   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4380   -1.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <IC50>
22.280001

$$$$
Fc1ccc(cc1)Cn1cc(c2c1cccc2O)C(=O)\C=C(/O)\C(O)=O
  MOE2009           2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7240   -3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240   -3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830   -2.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9650   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650   -5.2260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3550   -4.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7790   -4.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7690   -5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3390   -6.4450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0170   -7.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1250   -8.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5550   -8.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8770   -7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3060   -6.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9980   -3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3640   -4.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8510   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0700   -1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4370   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240    0.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5570    0.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1430    1.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <IC50>
76

$$$$
Oc1c2ncccc2c(cc1)CNc1ccc(cc1)C
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    2.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410   -1.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9820   -2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4820   -2.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2410   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7410   -1.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  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
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <IC50>
3.3

$$$$
OC1=C(N=CC=C2)C2=C(OC(NS(=O)(C3=CC=C(C)C=C3)=O)=O)C=C1
  MOE2009           2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -5.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6020   -4.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -2.9960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -2.9940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   -2.2420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3440   -0.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940   -1.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6930   -2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9920   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2890    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6910    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8460   -3.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4960   -0.7450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  2  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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
1.7

$$$$
O[C@H]1CC[C@@]2(C)C(CC[C@]3(C)C2CCC4[C@@]3(C)CC[C@]5(CCCCC(NC(CC6=C(Cl)C=CC=C6)C(O)=O)=O)C4C[C@@H](C)CC5)C1(C)C
  MOE2009           2D

 48 53  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2470    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7470    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2470    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530   -1.2900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5060   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0060   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -1.2840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5060   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0140    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7470    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2470    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0210    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2530   -1.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7530   -1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0060   -2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5060   -2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530   -1.2730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0060   -2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5060   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2590   -3.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590   -3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5120   -5.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0120   -5.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7650   -6.4520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.0180   -7.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7710   -9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0240  -10.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5240  -10.3540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.7770  -11.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2770  -11.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0240  -10.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2710   -9.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2650   -6.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0120   -5.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0180   -7.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7650   -6.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0240    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2470    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7470    1.3280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4940    2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000    0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7530   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9560   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 46  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  1  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 40  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 40  1  0  0  0  0
 20 45  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 36  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 35  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <IC50>
0.64999998

$$$$
CC1=NC2=C(C=CC=C2)C(C3=CC=C(C)C(C)=C3)=C1C(OC(C)(C)C)C(O)=O
  MOE2009           2D

 28 30  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    1.2930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    5.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850    5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    6.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    7.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2240    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    9.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690    6.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    2.6020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2390    3.9040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2390    3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    5.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <IC50>
0.215

$$$$
Fc1ccc(cc1)CNC(=O)c1ccc(CN(C)C)c(O)c1O
  MOE2009           2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -3.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1750   -3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4790   -2.2960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7730   -3.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7620   -4.5560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0770   -2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0880   -0.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6860   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9900   -0.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0010    1.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7070    2.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3050    2.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6750   -2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9690   -3.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3710   -3.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3600   -4.5740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <IC50>
50

$$$$
Oc1c2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2ccc(cc2)C)ccc1
  MOE2009           2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    0.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910    1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9000    1.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4240    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3430    4.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3320    5.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1330    4.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    6.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    7.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    6.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4760    1.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9450    0.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9410    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4680    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990    3.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0030    2.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4640    4.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <IC50>
68

$$$$
Clc1cc(C(NC(=O)C)c2ccccc2)c(O)c2ncccc12
  MOE2009           2D

 23 25  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -2.5790    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2660   -3.8750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7660   -3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5110   -2.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5220   -5.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550   -1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2660   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -5.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7660   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -5.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340   -3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4890   -2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <IC50>
3

$$$$
s1cccc1C(=O)CC(Sc1c2ncccc2ccc1)c1ccc(F)cc1
  MOE2009           2D

 27 30  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480   -1.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9320   -2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5590    2.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7770    1.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    2.6430    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    2.6060    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7760    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2750    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0570    2.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2740    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4920   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2110   -1.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7110   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9940    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9050    6.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4060    6.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    7.9120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6240    5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410    3.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <IC50>
3

$$$$
O(C)c1ccc(cc1)C(NC(=O)CC)c1cc([N+](=O)[O-])c2c(nccc2)c1O
  MOE2009           2D

 28 30  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    3.0010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.1950    4.5010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8960    6.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    7.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7950   -1.4990    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -9.0940   -2.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4960   -2.2490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.0930    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0930    2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920    3.0020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6910    2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6910    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7930    4.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  CHG  1  18   1
M  CHG  1  20  -1
M  END
>  <IC50>
2.5999999

$$$$
OC1=CC=CN=C1C(NCC2=CC(OC)=C(OC)C(OC)=C2)=O
  MOE2009           2D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    2.5800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -1.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7580    1.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    2.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7420   -1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420   -1.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840   -2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9840   -2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7270   -3.9550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9690   -5.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4850   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -1.3120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <IC50>
2.5

$$$$
S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCc2occc2)c(O)c(OC)c1
  MOE2009           2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550   -1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960   -0.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8940   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880   -2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900   -2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960    0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020   -1.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    0.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0900    0.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4630    0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4620    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7070    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2410    2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    2.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1840    3.0200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    4.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900    2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <IC50>
13

$$$$
s1cccc1C\C(=C/c1n(Cc2ccc(cc2)C(O)=O)c(nc1)CCCC)\C(O)=O
  MOE2009           2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8350   -1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3340   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -2.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5340   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3320   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8290   -1.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900   -2.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2680   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630   -0.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2230   -1.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7060   -3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2280   -3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010   -1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620   -2.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2180   -0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1960    0.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    0.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7740   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8010    2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    2.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4060    4.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -3.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <IC50>
36.849998

$$$$
Oc1c2c(n(cc2C(=O)\C=C(/O)\C(OCC)=O)Cc2ccc(cc2)C)ccc1
  MOE2009           2D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5760   -3.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540   -4.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -4.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1610   -3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -2.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570   -1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3160   -4.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   -3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2340   -2.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2580   -4.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2690   -5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7340   -5.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -6.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2490   -5.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7750   -7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -8.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970   -9.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8280   -9.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8320   -8.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540  -11.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810   -2.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -0.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <IC50>
170.7

$$$$
Oc1c2ncccc2ccc1C(NC(=O)CCC)c1ccccc1
  MOE2009           2D

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -2.5920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2550   -1.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100   -2.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750   -6.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -5.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -3.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
1.4

$$$$
S(=O)(=O)(NC(Oc1c2ncccc2ccc1)=O)c1ccc(cc1)C
  MOE2009           2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -0.7460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970   -0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5020   -2.2300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030   -2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1000   -2.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0960   -0.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7900    1.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4880    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1920    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930    1.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  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  2  0  0  0  0
 15 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <IC50>
1.7

$$$$
O1[C@H](C[C@H](O)CC1=O)CC[C@@H]1[C@@H]2C(=C[C@@H](C[C@@H]2OC(=O)C(CC)(C)C)C)C=C[C@@H]1C
  MOE2009           2D

 30 32  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.2950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0140   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -2.6060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2290   -3.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2430    1.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7430    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4860    2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7290    3.9340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2290    3.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860    2.6230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9860    2.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    5.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7210    5.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820    6.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    2.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4720    5.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2570   -1.2700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5140   -2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  6  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <IC50>
28.780001

$$$$
Clc1ccccc1CN1CCN(\N=C(/C)\c2ccc([N+](=O)[O-])cc2)CC1
  MOE2009           2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7570    1.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2570    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0140    2.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5140    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2570    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7570    1.2100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5140    2.5050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   -0.0930    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.5000   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1  20   1
M  CHG  1  22  -1
M  END
>  <IC50>
19

$$$$
O(C)c1c2c(cccc2)c(Nc2ccc(cc2)C(OC)=O)cc1
  MOE2009           2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930    4.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    5.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    3.0060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0920    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0910    2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6900    0.7630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3940   -1.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <IC50>
34.799999

$$$$
Oc1c2c(cccc2)c(Nc2ccc(cc2)C(O)=O)cc1
  MOE2009           2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7710    3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0270    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2290    3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2710    3.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270    5.1800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    5.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    6.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5270    5.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7700    3.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2700    3.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0270    5.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7840    6.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700    3.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  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 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <IC50>
2.5

$$$$
COC(C=C1)=CC=C1CNC(C2=C(CNCC3=CC=C(OCO4)C4=C3C(O)=O)C=CC=C2)=O
  MOE2009           2D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5110   -2.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0110   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7670   -3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2670   -3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0110   -2.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5110   -2.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2550   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7550   -1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5110   -2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0110   -2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7550   -1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2210   -0.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -20.3720    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.9990    1.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0000    0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5000    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7440    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2440    1.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4890    2.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0220   -5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2780   -6.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7780   -6.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0220   -5.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7550   -1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  2  0  0  0  0
 12 13  1  0  0  0  0
 12 32  2  0  0  0  0
 13 14  1  0  0  0  0
 13 29  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <IC50>
270

$$$$
O(C)c1ccc(cc1)C(NC(=O)CCC)c1ccc2c(nccc2)c1O
  MOE2009           2D

 26 28  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    3.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    0.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1780    3.0310    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1690    4.5310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8650    5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    4.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    6.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530    7.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    9.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4810    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4910    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0890    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0790    2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.0630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6770    2.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6870    0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920    0.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7760    3.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    4.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <IC50>
4

$$$$
Clc1cc2c(nc(C)c(C(CCC)C(O)=O)c2-c2ccccc2)cc1
  MOE2009           2D

 25 27  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    5.1860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2730    6.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640    3.8730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.5090    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0090    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7540    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5180    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7730    6.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0180    5.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
1

$$$$
Clc1cc2c(NC(C)C(C(CCC)C(O)=O)=C2c2ccccc2)cc1
  MOE2009           2D

 25 27  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0090    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640    3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    5.1860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    5.1800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.2730    6.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640    3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7640    3.8730    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.5090    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0090    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7540    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5180    5.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7730    6.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0180    5.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5090    2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2550    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2450   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
10

$$$$
OC1=C(CC2=CC=C(C(O)=O)C=C2)C=CC3=CC=CC=C31
  MOE2009           2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510    1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510    1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7510    1.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490   -1.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0020    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980    2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <IC50>
70.07

$$$$
Clc1cccc(Cl)c1Nc1ccccc1CC(O)=O
  MOE2009           2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -5.1960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5130   -2.5910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5260   -5.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820   -6.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7820   -6.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5260   -5.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5130   -2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0130   -2.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7690   -3.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  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
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <IC50>
21.950001

$$$$
O=C(NC(C1=CC=C(OC)C=C1)C2=CC=C(OC)C=C2)C3=C(CN(CC=C)CC4=CC=C(OCO5)C5=C4C(O)=O)C=CC=C3
  MOE2009           2D

 44 48  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -1.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450   -1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5100   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550   -1.2840    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.5100   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650   -3.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200   -5.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2550   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4660    0.3530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6170    1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2440    2.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2450    1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7450    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9900    2.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4900    2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    3.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2650   -3.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200   -5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 44  2  0  0  0  0
 22 23  1  0  0  0  0
 22 41  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 37  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 36  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
M  END
>  <IC50>
8.1000004

$$$$
CC1=NC2=C(C=C(C)S2)C(C3=CC=C(C)C=C3)=C1C(CCC)C(O)=O
  MOE2009           2D

 25 27  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520    1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520    1.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0040    2.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    5.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310    4.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    5.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    2.9030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    6.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    7.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2360    9.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    5.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960    2.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.2440    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4920    5.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480    1.3050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <IC50>
0.57999998

$$$$
Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1ccncc1
  MOE2009           2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2540    3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7540    3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    6.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2570    6.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    5.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490    1.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7490    1.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7510   -1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2510   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2490    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  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
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <IC50>
6

$$$$
Oc1cc(O)cc(O)c1C(=O)\C=C\c1ccccc1O
  MOE2009           2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2980   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -3.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910   -4.5040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4960   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2010   -2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -4.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
6.21

$$$$
O(CC)c1nc2c(n1Cc1ccc(cc1)-c1ccccc1-c1nn[nH]n1)c(ccc2)C(O)=O
  MOE2009           2D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140   -2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6700    0.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    1.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    2.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4710    2.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6040    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    1.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    0.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3560    1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6770   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1070   -0.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150    0.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930    1.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4630    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420    3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380    5.0260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3790    6.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    5.9980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7670    4.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6990    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9400    2.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    1.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9580    5.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170    6.4260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4580    5.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 30  2  0  0  0  0
  7  8  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <IC50>
11.36

$$$$
CC1=NC2=C3C(C=CC=C3)=NN2C(C4=CC=C(C)C=C4)=C1C(CCC)C(O)=O
  MOE2009           2D

 28 31  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2900    2.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2840    3.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    7.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    7.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7640    5.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    4.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2880    5.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3140    3.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9240    6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2200    5.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5220    6.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2140    4.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    3.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6040    1.4890    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.9060    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2020    1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    2.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -0.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.7550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <IC50>
7.8499999

$$$$
O=C(NC(CCC)C1=CC=C(OC)C=C1)C2=C(CN(CC=C)CC3=CC=C(OCO4)C4=C3C(O)=O)C=CC=C2
  MOE2009           2D

 39 42  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7510   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -1.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2490    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2510   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7510   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7490    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7490    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7490   -1.3030    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.4970   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4940   -5.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2490   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4680    0.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6260    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2560    2.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2510    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0030    2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5030    2.5930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7540    3.8900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460   -3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -5.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7540   -3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  2  0  0  0  0
 17 18  1  0  0  0  0
 17 36  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <IC50>
29

$$$$
Oc1c2ncccc2c(cc1)CN1CCN(CC1)C
  MOE2009           2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810    2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740    3.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1720    3.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    2.3020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890    0.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870    0.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0750    2.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7700    3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920    0.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <IC50>
0.80000001

$$$$
O1c2c(C(=O)C=C1c1cc(O)c(O)cc1)c(O)cc(N1CCOCC1)c2
  MOE2009           2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4970    0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -2.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5950   -1.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    4.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -1.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7970   -1.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
1.6

$$$$
O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)cc(N1CCOCC1)c2
  MOE2009           2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0260   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -3.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100    2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    3.7270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5080    2.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160   -2.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240   -4.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -2.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870    1.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820    2.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7850    1.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <IC50>
0.97000003

$$$$
O(C(=O)[C@H](CC)C)[C@@H]1[C@H]2C(=C[C@@H](C1)C)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O
  MOE2009           2D

 30 31  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -2.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -2.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2700   -3.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2820    2.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5750    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    0.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5980    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    4.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3390    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3160    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    2.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9030    0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    2.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5010    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8170    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990    0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150    2.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  1  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <IC50>
42.48

$$$$
FC(F)(F)c1cc(ccc1Cn1cc(c2cc(OC)ccc12)C(=O)C=1COC(=O)C=1O)C(F)(F)F
  MOE2009           2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -1.4930    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7890    2.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820    3.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800    4.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    3.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    2.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    2.2390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390    4.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    2.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    2.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7060    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1720    0.6670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6290   -0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7750    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    5.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    5.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790    6.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790    6.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    8.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0400    8.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470   10.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2490    8.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6780    8.5020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0780    4.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8340    3.2230    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3220    5.8140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730    5.2740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <IC50>
39.5

$$$$
O1[C@H](C[C@H](O)CC1=O)CC[C@@H]1[C@@H]2C(C=C[C@@H]1C)=CCC[C@@H]2OC(=O)[C@H](CC)C
  MOE2009           2D

 28 30  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3170   -2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -1.4790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9150   -2.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810    2.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2810   -2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8790   -2.2810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1840   -1.5410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4770   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4650   -3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1600   -4.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -3.7810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5620   -4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7820   -1.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -0.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9030    0.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9150    2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2200    2.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220    2.9790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6340    4.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  1  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  1  0  0  0
 26 27  1  0  0  0  0
M  END
>  <IC50>
13.25

$$$$
O1[C@H](C[C@H](O)CC1=O)CC[C@@H]1[C@@H]2C(=C[C@@H](O)C[C@@H]2OC(=O)[C@H](CC)C)C=C[C@@H]1C
  MOE2009           2D

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2920   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5940   -1.5080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8900   -2.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    2.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -2.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2010   -1.4840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5020   -2.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0910    0.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8950    0.7620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    3.0160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    3.0080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5840    4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2830    5.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060   -3.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100   -4.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   -3.7380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6120   -4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  1  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  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
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  1  0  0  0
 23 24  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
M  END
>  <IC50>
25.77

$$$$
Clc1ccccc1N1C(=O)/C(/c2c(cccc2)C1=O)=C/NNC(=O)c1ccoc1C
  MOE2009           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    3.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9940   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -5.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -5.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2410   -3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -1.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940   -2.6150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -2.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7410   -3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9880   -5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2410   -3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1250   -2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510   -3.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5480   -4.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1200   -5.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6530   -6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <IC50>
8

$$$$
Clc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2ccc(cc2C(F)(F)F)C(F)(F)F)cc1
  MOE2009           2D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650   -0.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750   -2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -1.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -2.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8260   -4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3260   -4.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340   -5.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -6.7480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -5.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2050   -3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2650   -4.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4340   -5.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -6.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2300   -7.7790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7320   -2.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8380   -3.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5140   -4.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6200   -5.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0510   -5.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3750   -3.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2690   -2.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5930   -1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0570   -1.7260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1280   -1.0780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9170    0.0620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1570   -6.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1700   -5.2510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2630   -7.3700    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1440   -7.4630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9510   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 33  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <IC50>
21.5

$$$$
Brc1ccccc1/C(=N/Nc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-])/C
  MOE2009           2D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7560    1.2510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    1.2430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2640    2.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2490   -0.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7560    1.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7430   -1.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4870   -2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9870   -2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7430   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0000   -0.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7560    1.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2560    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130    2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5130    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7690    3.8640    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.5260    5.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    3.8710    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.2560    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  CHG  1  29   1
M  CHG  1  31  -1
M  END
>  <IC50>
6

$$$$
S(=O)(=O)(Nc1ccccc1C(O)=O)c1cc([N+](=O)[O-])c(N\N=C\c2cc(OC)c(O)cc2)cc1
  MOE2009           2D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -0.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3250   -5.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200   -4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130   -2.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080   -2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110   -2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.7310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    2.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.4870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3250    5.2440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230    5.2310    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9080    2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2110    2.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5060    2.2180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8090    2.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1040    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4070    2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7020    2.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0050    2.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0120    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6950    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -0.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0970    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 34  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
M  CHG  1  17   1
M  CHG  1  19  -1
M  END
>  <IC50>
25

$$$$
Oc1c2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2cccc(C)c2C)ccc1
  MOE2009           2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -0.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -1.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -1.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -4.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3450   -5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210   -4.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -6.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -6.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7950   -7.6680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4780   -1.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090   -2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080   -3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770   -3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9460   -1.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4150   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9470   -0.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160    0.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <IC50>
28.5

$$$$
OC1=CC=CC2=C1C(C(/C=C(C(O)=O)/O)=O)=CN2CC3=CC=CC(C)=C3C
  MOE2009           2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010   -2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -2.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    4.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3620    5.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1050    4.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100    5.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    3.3840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    6.5510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    2.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4000    1.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0120    0.2580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0170    2.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0200    3.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4870    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9520    1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4200    1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4140   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <IC50>
28.5

$$$$
O(C)c1cc(ccc1OC)C(NC(=O)C)c1cc([N+](=O)[O-])c2c(nccc2)c1O
  MOE2009           2D

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2600    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600    1.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -2.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5200    2.5630    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -3.7800    3.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2800    3.8800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    2.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5400    5.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0200    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7600    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2600    1.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0690    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  -10.5000   -0.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2400   -1.3630    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -9.0200    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2800    3.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0400    5.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5400    5.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2800    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5200    2.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7800    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0400    5.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  1  19   1
M  CHG  1  21  -1
M  END
>  <IC50>
3.9000001

$$$$
s1c2ncnc(N\N=C\c3c4c(ccc3O)cccc4)c2c(C)c1C
  MOE2009           2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2160    0.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3760    2.3700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    2.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9590    2.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7990    0.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100   -0.2840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    0.3230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930   -0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9650    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1770   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5480   -0.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7090    1.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4970    2.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1260    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7600   -1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5990   -2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2280   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -2.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9600   -1.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -2.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -2.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  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
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
6

$$$$
S\1C=C(N(\N=C(/C)\c2occc2)/C/1=N/CC)c1cc(OC)ccc1OC
  MOE2009           2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1990    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    2.4120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    3.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3830    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2560    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    5.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620    6.5940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    7.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    7.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    5.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0120    1.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5020    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5930   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3060    3.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    4.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    5.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    7.0630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770    8.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210    5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    3.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    2.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0580    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <IC50>
8

$$$$
COC1=C(C2N(/N=C(C)/C3=CC=CO3)/C(SC2)=N/CC)C=C(OC)C=C1
  MOE2009           2D

 26 28  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590   -1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0320    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9910    0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0020   -0.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4670   -0.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9200    0.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4790   -1.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9690   -1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5890   -2.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4810   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1770   -3.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    1.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    2.4090    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580    2.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1700    4.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180   -2.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370   -5.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7960   -6.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  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
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <IC50>
8

$$$$
O(C)c1cc(ccc1)C(NC(=O)C)c1ccc2c(nccc2)c1O
  MOE2009           2D

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530    1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530    1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0060    2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    3.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    2.5870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2600    3.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130    5.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    5.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660    6.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470   -1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7470   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9940   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4940   -2.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530    1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5060    2.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
2

$$$$
O(C)c1cc(cc(C(O)=O)c1C1=C(O)C(=O)c2c(cccc2O)C1=O)C
  MOE2009           2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050   -2.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -5.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -5.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    0.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730   -2.3460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -3.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -4.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -4.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7200   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730   -2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250   -1.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2200   -3.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4680   -4.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <IC50>
6.3200002

$$$$
Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1n[nH]c2c1CCC2
  MOE2009           2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    2.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6130    2.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    4.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    5.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2180    4.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2110    2.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    2.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5830    3.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    0.7690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1810    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3310    4.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960    4.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530    3.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3110    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7770    1.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  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
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
4

$$$$
Brc1ccccc1C=1N(\N=C\c2ncccc2)/C(/SC=1)=N/CC=C
  MOE2009           2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800   -3.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -3.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6060   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9790   -2.0900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2980   -3.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7270   -4.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0460   -5.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360   -6.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560   -7.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6850   -8.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -7.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4750   -5.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9770   -0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2210    0.3250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4700   -1.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3450    0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8380   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7130    1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
>  <IC50>
23

$$$$
Oc1c2ncccc2c(cc1)CNc1cc(C)c(cc1)C
  MOE2009           2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4960    2.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2520   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2520   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0040   -2.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040   -2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2570   -3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7520   -1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  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
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
4.5999999

$$$$
Oc1c2ncccc2c(cc1)CNc1cccc(C)c1C
  MOE2009           2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840   -2.6080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250   -3.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4830   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580    1.2560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2580    1.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5160    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2740    3.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  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
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <IC50>
3

$$$$
Oc1c(cccc1O)C(=O)NCc1c2c(ccc1)cccc2
  MOE2009           2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7650    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550    1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    3.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7350    3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800    5.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7250    6.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700    7.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4700    7.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7250    6.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2250    6.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9800    5.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2350    3.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7350    3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <IC50>
34

$$$$
IC1=CC=CC(OC)=C1NC2=CC=C(OC)C3=CC=CC=C32
  MOE2009           2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2970    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    0.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8920    2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5920    3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    4.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    5.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2940    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3040    2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1930   -1.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9020    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    2.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    4.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9080    5.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    4.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050    2.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  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
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <IC50>
28.93

$$$$
O(C)c1cc(NCc2c3c(nccc3)c(O)cc2)ccc1
  MOE2009           2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2950   -0.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3030   -0.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4990   -0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0970   -0.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920    0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6950   -0.6840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7040   -2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4090   -2.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1060   -2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3840    1.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6780    2.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0800    2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6150   -2.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  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
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <IC50>
3.2

$$$$
Oc1c(cccc1O)C(=O)NCCc1c2c([nH]c1)cccc2
  MOE2009           2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120   -2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560   -1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2680   -3.8860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -3.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5240   -5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240   -5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9120   -6.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3360   -5.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3290   -4.4070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9000   -3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4560   -6.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1510   -8.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7260   -8.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6070   -7.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <IC50>
63

$$$$
s1c2c(cccc2)c(O)c1C(=O)N\N=C\c1cc(OC)ccc1O
  MOE2009           2D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4310   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4460   -1.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -2.6860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -0.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -2.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250   -3.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690   -1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3690   -1.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1060   -2.5440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    0.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6320    0.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3950    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8950    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6320    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1320   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8690   -1.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3690   -1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8950    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1580    2.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6580    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9220    3.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
38

$$$$
Clc1cc(C(NC(=O)CC)c2occc2)c(O)c2ncccc12
  MOE2009           2D

 23 25  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -4.4800    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6440   -5.9800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490   -6.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420   -5.9600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -8.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2650   -8.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260   -3.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0710   -2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5360   -1.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2960   -3.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010   -4.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -3.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -4.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680   -3.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <IC50>
4

$$$$
Oc1ccc(Nc2c3c(cccc3)c(O)cc2)cc1C(O)=O
  MOE2009           2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2550    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0100    2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5100    2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2550    1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2650    3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0200    5.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7650    3.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0100    2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4900   -2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100   -2.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -3.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  2  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
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  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
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <IC50>
19.120001

$$$$
Oc1c2ncccc2c(cc1)CNc1ncccc1C
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220    2.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    3.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5220    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2390   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7390   -1.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2390   -1.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2390   -1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4780   -2.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9780   -2.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2170   -3.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  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
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
3.5

$$$$
Fc1ccccc1NCc1c2c(nccc2)c(O)cc1
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.6110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940    6.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    7.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    7.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170    3.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170    3.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
3.7

$$$$
O=C(N/N=C/C1=CC(Br)=CC=C1O)C2=NNC3C2CCCC3
  MOE2009           2D

 22 24  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0070   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3090   -2.2440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -1.4880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070   -2.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4920    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4850    2.2790    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8010   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5050   -2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5120   -3.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4390   -3.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9050   -4.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -2.7710    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6620   -1.6520    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1320   -0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5990   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1290   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <IC50>
4

$$$$
Oc1c(cccc1O)C(=O)Nc1cc2c([nH]cc2)cc1
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110   -3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2870   -3.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5930   -1.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -2.2380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2010   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7990   -1.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2190    0.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050   -0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2270   -1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930    0.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
88

$$$$
O(C)c1cc(-c2cc(O)c(O)cc2C)c(C(O)=O)c(O)c1
  MOE2009           2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7570    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150    2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2720    3.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    3.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5290    5.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5150    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0150    2.5470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0300    5.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5300    5.1700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870    6.4820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720    3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <IC50>
0.69

$$$$
Oc1cc(O)ccc1C(=O)\C=C\c1cc(O)ccc1O
  MOE2009           2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    3.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    3.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2510    1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490   -1.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7510    1.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7490   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9980   -2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980   -2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480   -3.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
3.78

$$$$
O1c2c(C(=O)C(O)=C1c1cc(O)c(O)cc1)c(O)cc(O)c2
  MOE2009           2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150   -2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -3.8840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -3.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    1.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7420   -1.3390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850   -2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580   -1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5150   -2.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4850    2.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <IC50>
0.60000002

$$$$
O=C(N/N=C/C1=CC(Br)=CC(OC)=C1O)C2=CC=CC=N2
  MOE2009           2D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7420   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -2.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5160   -2.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -3.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740   -3.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -2.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0160   -2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7580   -1.2570    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.7740   -3.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0320   -5.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7900   -6.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900   -6.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5320   -5.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7900   -6.4720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9840   -2.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <IC50>
1.3

$$$$
Fc1cc(ccc1F)CNC(=O)c1cccc(O)c1O
  MOE2009           2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060    2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    3.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970    0.7320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900   -1.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4010    2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6980    2.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6930    0.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -0.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3880   -1.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
56

$$$$
OC1=CC=CN=C1C(NCC2=CC(Cl)=C(F)C=C2)=O
  MOE2009           2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2680    3.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    2.5840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4880   -2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9880   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7320   -3.9420    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7440   -1.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2440   -1.3510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -1.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <IC50>
4.1999998

$$$$
Fc1cc(F)ccc1-c1cc(C(O)=O)c(O)cc1
  MOE2009           2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130   -2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5130   -2.5760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690   -3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7690   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0130   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4870   -2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4750   -5.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9750   -5.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7190   -6.5130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4870   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9870   -2.6270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7440   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <IC50>
17.709999

$$$$
O=C(N/N=C/C1=CC=CC=C1O)C2=CN=CC=N2
  MOE2009           2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    2.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    2.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2330    3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4880    2.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9880    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7330    3.9270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770    5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4770    5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    6.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120    2.5780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <IC50>
0.40000001

$$$$
o1cccc1CNC(=O)c1cccc(N)c1O
  MOE2009           2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -1.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -3.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320   -2.3150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -2.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220   -3.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <IC50>
51

$$$$
Oc1c2c([nH]cc2C(=O)\C=C(/O)\C(O)=O)ccc1
  MOE2009           2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2970    0.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5900    3.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2740    4.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820    4.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    3.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7510    1.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2980    4.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640    3.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2240    2.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7710    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2370    4.5300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    6.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    2.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <IC50>
35

$$$$
[nH]1c2c(c3c1cccc3)c(nnc2C)NN
  MOE2009           2D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970   -2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2720   -2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120   -1.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5120   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2720   -2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -3.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0330   -3.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4040   -3.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -2.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9470   -0.9120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9090    1.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -4.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420   -5.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  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
 15 16  1  0  0  0  0
M  END
>  <IC50>
5

$$$$
OC1=CC=CN=C1C(NCC2=CC=CO2)=O
  MOE2009           2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    2.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510   -2.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <IC50>
2.4000001

$$$$
OC1=CC=CN=C1C(NCC2=CC=CS2)=O
  MOE2009           2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0200    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    2.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -1.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6320   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740   -1.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6510   -2.4530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <IC50>
7.5

$$$$
OC(=O)c1[nH]cnc1C(=O)Nc1ncccc1
  MOE2009           2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010   -0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -3.1240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0630   -4.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5630   -4.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950   -3.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3330   -2.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6490   -1.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4450   -3.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730   -3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   -1.7540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6170   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7290   -2.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4120   -3.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9840   -4.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <IC50>
13

$$$$
O.Oc1cc(ccc1O)C[C@](NN)(C(O)=O)C
  MOE2009           2D

 17 16  0  0  1  0  0  0  0  0999 V2000
    1.9320    0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8930   -0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860   -2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830   -3.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880   -2.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910   -0.7820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2480    0.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5040    1.8160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870   -1.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0890   -0.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7790   -3.0380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7350   -2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  6  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <IC50>
6.54

$$$$
Clc1c2c(nccc2)c(O)cc1
  MOE2009           2D

 12 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <IC50>
3.5999999

$$$$
Clc1cc(Cl)c2c(nccc2)c1O
  MOE2009           2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7450   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4890   -2.6170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110    2.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0110    2.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7550    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2550    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5110    2.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <IC50>
4.3000002

$$$$
O(C)c1cc2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2ccc(cc2)C(C)(C)C)cc1
  MOE2009           2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -0.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4660   -3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5870   -4.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -4.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400   -5.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610   -6.7910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160   -6.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140   -7.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1950   -5.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770    0.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    0.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6150    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0450    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2570   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8280   -1.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7950   -1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2500    0.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3410   -2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2250   -1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 30  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <IC50>
91.699997

$$$$
Fc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2ccc(cc2)C(C)(C)C)cc1
  MOE2009           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    4.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    4.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    6.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410    8.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    7.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590    1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7960    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430    2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2500   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <IC50>
36.200001

$$$$
O=C(/C=C/C1=C(C#C)C=CC=N1)/C=C/C2=NC=CC=C2C#C
  MOE2009           2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  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
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  3  0  0  0  0
M  END
>  <IC50>
3

$$$$
O=C(/C=C/C1=C(Br)C=CC=N1)/C=C/C2=NC=CC=C2Br
  MOE2009           2D

 20 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8970   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4950   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  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
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
2

$$$$
ClC1=CC=C(/N=N/C2=CC=C(N(C)C)C=C2)C=C1
  MOE2009           2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530    1.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2530    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0050    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5050    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2530    1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7530    1.2740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5050    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  2  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
  5 17  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <IC50>
2

$$$$
O=C(NN)c1nc(nc(n1)NCC)NCC
  MOE2009           2D

 16 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -2.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -0.7430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    1.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    2.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    1.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900    3.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900    4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    6.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4970   -0.7380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940    0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   -0.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <IC50>
6

$$$$
O1c2c(C(=O)C=C1c1ccc(O)cc1)c(O)cc(N1CCOCC1)c2
  MOE2009           2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2940   -0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2840   -2.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3140   -2.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1860    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4800    2.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5780   -3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -4.5170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8920   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -0.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2060    1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5100    2.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8040    1.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7940   -0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -0.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
1.7

$$$$
O(C)c1cc(cc(OC)c1)CC(NC(=O)CCCC[C@@]12[C@@H](CC(CC1)(C)C)C1=CC[C@H]3[C@](CC[C@@H]4[C@@]3(CC[C@H](O)C4(C)C)C)(C)[C@@]1(CC2)C)C(O)=O
  MOE2009           2D

 52 57  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230    3.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230    3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    5.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5360    5.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820    2.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2220    3.9340    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -6.7220    3.9440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4820    2.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7410    1.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9820    2.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7410    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2410    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0000    0.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000    0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.0000    0.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7400    1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9810    2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4810    2.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7410    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9710    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2750    3.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7590   -1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2590   -1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0180   -2.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2770   -3.7760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -15.7770   -3.7860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -15.0360   -5.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7950   -6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2950   -6.3740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -18.0360   -5.0700    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.5360   -5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -20.2950   -6.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.5540   -7.6570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -20.3130   -8.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0540   -7.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.0650   -9.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7610   -8.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.7950   -6.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5360   -5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0180   -2.4930    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.5180   -2.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7590   -1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2770   -3.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630    5.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    5.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2040    6.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 50  1  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 25  1  6  0  0  0
 20 48  1  0  0  0  0
 21 22  1  6  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  6  0  0  0
 32 45  1  1  0  0  0
 32 46  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  6  0  0  0
 36 44  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 46 47  1  1  0  0  0
 46 49  1  6  0  0  0
 47 48  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
M  END
>  <IC50>
1.26

$$$$
O(Cc1cc(ccc1)C(O)=O)[C@H]1CC[C@]2([C@@H](CC[C@@]3([C@@H]2CC=C2[C@@H]4CC(CC[C@@]4(CC[C@]23C)C(O)=O)(C)C)C)C1(C)C)C
  MOE2009           2D

 43 48  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7490   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2490   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2480   -3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4970   -5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7480   -3.9010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2510   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7490    1.3010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4990    2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9990    2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    1.3030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0000    0.0030    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.7510   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2510   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    0.0060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2510   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7510   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7490    1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2490    1.3050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.4990    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9990    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2490    1.3030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9880    2.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9990    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2480    3.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4990    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7510   -2.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0500   -2.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0090    2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9500    2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 43  1  1  0  0  0
 16 17  1  1  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 19 39  1  1  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 32  1  0  0  0  0
 24 25  1  6  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  6  0  0  0
 29 34  1  1  0  0  0
 30 31  1  0  0  0  0
 32 31  1  1  0  0  0
 32 33  1  6  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <IC50>
1.14

$$$$
FC(F)(F)c1ccc(cc1)Cn1cc(c2cc(OC)ccc12)C(=O)C=1COC(=O)C=1O
  MOE2009           2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360    1.9030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    2.8400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    0.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0320    1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6150   -1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2920    0.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1560    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5350    2.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5230    1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0230    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7540    0.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2540    0.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9860   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860   -1.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4860   -1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7550    0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8670    4.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    4.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7670    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2950    4.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5640    6.0590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5830    7.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    8.6310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9440    6.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540    7.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <IC50>
52.200001

$$$$
Clc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2ccc(cc2)C(F)(F)F)cc1
  MOE2009           2D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1360    1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    2.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4690    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    4.3230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5910    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0560    4.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    5.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8190    6.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1410    8.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4440    6.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1510    7.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0770   -0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0440   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3660    0.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2590    1.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8290    1.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7960    1.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3430    2.5030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2500   -0.3570    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    1.5260    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 30  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <IC50>
12.3

$$$$
Clc1cc2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2ccc(cc2)C(F)(F)F)cc1
  MOE2009           2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.9460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1440    2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5600    2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350    3.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    3.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    5.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    6.3960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800    5.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    6.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    7.6750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810    6.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200    5.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430    7.6480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1410    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5170    1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7220    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5520    4.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1760    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7580    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8650    6.3680    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9630    6.0540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6500    3.9560    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460   -0.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <IC50>
32.900002

$$$$
OC1=CC=CN=C1C(NCC2=CC=C(F)C=C2)=O
  MOE2009           2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790    2.6220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2600   -1.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600   -1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5200   -2.5380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0200   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7600   -1.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.2090    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -1.2810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <IC50>
8.6000004

$$$$
Fc1ccc(cc1)-c1n(CC[C@@H](O)C[C@@H](O)CC(O)=O)c(C(C)C)c(C(=O)Nc2ccccc2)c1-c1ccccc1
  MOE2009           2D

 41 44  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150    1.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2110    3.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    4.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    3.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8710    1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6600    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    6.9490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    6.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5550    8.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    8.1200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7600    6.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480    9.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3470    9.3420    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0530    8.0180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   10.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   10.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4340   11.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3460    9.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    8.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    9.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   10.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    9.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    7.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    8.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5920    8.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9950   10.1850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   11.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9700   12.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1530   13.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5430   12.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7510   11.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5680   10.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0700    6.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3120    5.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2060    3.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490    3.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7980    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9040    5.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6610    6.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 35  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  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
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 34  2  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  2  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <IC50>
10.22

$$$$
Clc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2cc(cc(c2)C)C)cc1
  MOE2009           2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600    1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7600    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9700    0.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    1.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    2.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730    3.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    4.3200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950    4.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    4.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8200    5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8260    6.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1490    8.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4500    6.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    7.0930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760   -0.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060   -0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6130   -1.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0430   -0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3670    0.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2600    1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8300    1.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840    3.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500   -1.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7400   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <IC50>
23.1

$$$$
O(c1c(cc(cc1O)C)CO)c1ccc(C\C=C(\C)/C)c(O)c1C(O)=O
  MOE2009           2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7410    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2220    3.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220    3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0180    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    2.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630    5.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2590    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7410   -1.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2410   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.6300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410   -1.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820   -2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220   -3.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -2.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  2  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  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <IC50>
14.55

$$$$
Clc1cc2c(n(cc2C(=O)C=2COC(=O)C=2O)Cc2ccc(cc2)-c2ccccc2)cc1
  MOE2009           2D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4990    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3050   -1.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040   -1.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -0.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1980   -1.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -3.6820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7660   -4.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2040   -4.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -3.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7790   -4.3140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -5.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4770   -6.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -5.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380   -6.8270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0450    1.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4900    0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5600    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0050    1.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3810   -0.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3120   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8660   -0.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8270   -0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2030   -2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6490   -2.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7180   -1.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3420    0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8960    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    1.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  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
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <IC50>
21.799999

$$$$
O1c2c(c(O)c(O)c(O)c2)C(=O)C=C1c1ccccc1
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4840    2.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -2.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2260    3.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2580    1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2580    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0160    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
2.7

$$$$
O=C(NC1=CC=CC=C1)C2=C(C(O)=O)NC=N2
  MOE2009           2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920   -2.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -1.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1920   -1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -2.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070    0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    0.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6810   -2.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -4.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -3.7370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <IC50>
6

$$$$
O=C(NCC1CCCCC1)C2=C(O)C=CC(S(=O)(N3CCCCC3)=O)=C2
  MOE2009           2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    1.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7440   -1.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2440   -1.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7680    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    3.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770    5.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    3.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    3.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260    5.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2320    3.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9880    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4880    2.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2320    3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4770    5.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9770    5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7390    2.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4880    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  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
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
8

$$$$
Clc1cc(C(NC(=O)C)c2ccc(N(C)C)cc2)c(O)c2ncccc12
  MOE2009           2D

 26 28  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    3.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0360    5.1960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7940    6.4900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4470    7.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120    9.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    5.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230    3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7230    3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4640    5.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9640    5.2370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7230    3.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7050    6.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7060    6.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2060    6.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350    5.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5180    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2590    1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  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
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <IC50>
4

$$$$
Brc1cc2c(NC(C)C(C(OC)C(O)=O)=C2c2ccc(Cl)cc2)cc1
  MOE2009           2D

 25 27  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2440   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9870   -2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2310   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740   -5.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740   -5.2180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2180   -6.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2310   -3.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   -3.9310    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4870   -2.6350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9870   -2.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4740   -5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7180   -6.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9740   -5.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870   -2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2430   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -0.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2560    1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7560    1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5130    2.5610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -1.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7310   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
1

$$$$
O(C)c1cc2c(n(cc2C(=O)\C=C(/O)\C(O)=O)Cc2c(cc(cc2C)C)C)cc1
  MOE2009           2D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570   -1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9690   -0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340   -1.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660   -2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620   -3.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830   -4.8550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0380   -4.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -5.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -6.7950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100   -6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060   -7.7370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1900   -5.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0780    0.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6170    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0460    0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3650   -0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2560   -1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8270   -1.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7180   -2.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7940   -1.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2970    2.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    1.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <IC50>
33.099998

$$$$
Fc1ccc(cc1)Cn1cc(c2c1cccc2OC)C(=O)\C=C(/O)\C(O)=O
  MOE2009           2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7450   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350   -3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9900   -2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -5.2080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -5.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -4.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7910   -4.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7850   -5.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560   -6.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390   -7.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1490   -8.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780   -8.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8960   -6.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3240   -6.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4350   -7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0080   -3.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3760   -4.2120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8570   -2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740   -1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4420   -1.8420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230    0.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1400    1.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    0.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <IC50>
36.16

$$$$
O1CCN(CC1)C=1/C(/CCC=1\C=N\N=C\c1c2c([nH]c1C)cccc2)=C/c1ccc(N(CC)CC)cc1
  MOE2009           2D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7530   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950   -2.6010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330   -4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   -6.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6290   -5.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -5.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3050   -7.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7730   -7.3140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -8.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070   -9.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200  -10.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8120  -10.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1210   -8.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -8.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6600   -6.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6960  -11.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0890  -12.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970  -13.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130  -11.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7390   -2.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2060   -3.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2120   -2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6790   -2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6060   -4.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120   -3.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   -3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0660   -5.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5330   -5.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330   -5.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6670   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 37  2  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  2  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <IC50>
40

$$$$
S(=O)(=O)(Nc1ccccc1)c1cc([N+](=O)[O-])c(N\N=C(/C)\c2cc(O)ccc2O)cc1
  MOE2009           2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2960    0.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2910    2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0110    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0160    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2800    5.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    4.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2960   -0.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -2.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -3.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -4.5090    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2800   -5.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8780   -5.2640    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8890   -2.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1850   -3.0180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870   -2.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7830   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7780   -4.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0850   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0910   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3920   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3980    1.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6890   -0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6830   -2.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3820   -3.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3760   -4.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940   -0.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980   -0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  1  14   1
M  CHG  1  16  -1
M  END
>  <IC50>
13

$$$$
OC1=CC=CC2=C1C(C(/C=C(C(O)=O)/O)=O)=CN2CC3=CC=C(C)C=C3
  MOE2009           2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3020    0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080    2.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100    2.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9060    2.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9000    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -1.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960   -2.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -4.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3460   -5.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200   -4.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5780   -3.3830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1280   -5.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8040   -6.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4300   -2.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3950   -1.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110   -0.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4790   -1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9470   -0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9460   -1.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770   -3.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4770   -4.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -3.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -2.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <IC50>
68

$$$$
Fc1ccc(cc1)CNC(=O)c1cccc(O)c1O
  MOE2009           2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2520    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7520    1.2900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2520    1.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0030    2.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2550    3.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0070    5.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5070    5.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2550    3.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7550    3.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5030    2.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2520    1.2840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <IC50>
100

$$$$
S(=O)(=O)(N)c1cc(cc(NCCCC)c1Oc1ccccc1)C(O)=O
  MOE2009           2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -3.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060   -3.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -4.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6100   -5.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9100   -6.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130   -8.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -8.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030   -2.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010   -1.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010   -2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -2.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -3.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5890   -4.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860   -6.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -3.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <IC50>
13.53

$$$$
Clc1cc2c(ncc(C(CCC)C(O)=O)c2-c2ccccc2)cc1
  MOE2009           2D

 24 26  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7490    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2490    1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    3.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9950    5.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4950    5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470    3.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7470    3.9030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -7.4980    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9980    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7490    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4950    5.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7440    6.5010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9950    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4980    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2490    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7510   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000    0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7490    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7470    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
1.37

$$$$
Clc1ccc(N\N=C\2/c3c(C=C(O)C/2=O)cccc3)cc1
  MOE2009           2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0000    0.0120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530   -1.2860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2530   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000    0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2530   -1.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5050   -2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2580   -3.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0050   -2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2580   -3.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2470    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4950    2.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9950    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2470    1.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  2  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
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <IC50>
3

$$$$
S\1c2c(cccc2)C(=O)/C/1=N/Nc1ccc(cc1)C
  MOE2009           2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110   -2.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0510   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6770    0.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700   -2.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -3.8810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410   -1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320   -1.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -0.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2130   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040   -1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    0.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0840   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <IC50>
6

$$$$
Oc1c2ncccc2c(cc1)CN1CCN(CC1)CC
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3060    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0140    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3160    5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    4.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    2.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990    0.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    2.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020    2.2290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4980    0.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    0.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6940    0.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
1.2

$$$$
Clc1ccc(cc1[N+](=O)[O-])\C=N\N1CCN(CC1)c1ccccc1OC
  MOE2009           2D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7470   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2470   -1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4930   -2.6020    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0070   -2.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400   -3.9030    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.0000   -0.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7530    1.2820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2530    1.2780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0060    2.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5060    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2530    1.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5000   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7530    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5000   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0000   -0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7530    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0060    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5060    2.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7600    3.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5130    5.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  CHG  1   8   1
M  CHG  1  10  -1
M  END
>  <IC50>
21

$$$$
Oc1c2ncccc2c(cc1)CN1CCN(CC1)c1ncccc1
  MOE2009           2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2930   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -2.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590   -5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5750   -3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800   -2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1730   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -2.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4890   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7940   -0.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0870   -0.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0760   -2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710   -3.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3920   -0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4030    1.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7080    2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0010    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9900   -0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6850   -0.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <IC50>
1.9

$$$$
O(C(=O)[C@H](CC)C)[C@@H]1[C@H]2C(=C[C@@H](O)C1)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O
  MOE2009           2D

 30 31  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3160   -2.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -2.2600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2700   -3.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630   -4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860   -1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.7600    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2820    2.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5750    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8910    0.7800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1960    0.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5630    4.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590    5.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0350    4.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3390    5.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230    3.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3160    2.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6210    2.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    2.2200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9030    0.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    2.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    2.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5010    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8170    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1100    2.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0990    0.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4150    2.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  8  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  1  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <IC50>
8.5500002

$$$$
COC1=CC2=CC=CC=C2C=C1NC3=C(OC)C=CC4=C3C=CC=C4
  MOE2009           2D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7570   -1.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2290   -3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7290   -3.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -5.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140   -6.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -6.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7710   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2710   -3.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0280   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -6.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7860   -6.4910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -7.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -7.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2850   -6.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280   -5.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2710   -3.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710   -3.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5280   -5.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7850   -6.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
13.06

$$$$
O1CC(C(=O)c2c3c(n(c2)Cc2ccc(cc2C)C)cccc3O)=C(O)C1=O
  MOE2009           2D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640   -2.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0780   -4.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4660   -4.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -5.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -5.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -4.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6830   -3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3220   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6400   -2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5290   -1.4300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2760    0.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870   -0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0680   -1.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790   -2.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5940    1.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1680   -7.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4120   -8.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -8.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1680   -7.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -7.0690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320   -1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340   -2.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4690   -0.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5790    0.7030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <IC50>
11.7

$$$$
Clc1cc(C(NC(=O)CC)c2cc(OC)c(OC)cc2)c(O)c2ncccc12
  MOE2009           2D

 28 30  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    2.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6260    4.4840    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.6360    5.9840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    6.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2340    5.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9490    8.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2520    8.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9210    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9110    2.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2050    1.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1960   -0.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4900   -0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5090    2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030    1.4510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1070    2.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190    3.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2240    4.4670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380    6.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750    3.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.5160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740    3.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830    2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    2.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 28  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  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
 27 28  1  0  0  0  0
M  END
>  <IC50>
4

$$$$
O1CC(C(=O)c2c3c(n(c2)Cc2cc(ccc2)C)cccc3O)=C(O)C1=O
  MOE2009           2D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7270   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2950   -2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1410   -4.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090   -4.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3480   -5.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -4.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380   -3.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -3.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6080   -2.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0420   -2.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3790   -0.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2820    0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5110   -1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8140   -0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -7.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -8.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030   -8.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760   -7.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4240   -7.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6550   -1.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -2.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -0.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5700    0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <IC50>
53.299999

$$$$
O(C)c1ccccc1C(NC(=O)CC)c1ccc2c(nccc2)c1O
  MOE2009           2D

 25 27  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7530   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600   -3.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2600   -3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070   -2.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2530   -1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0080    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2470    1.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    2.6100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2470    1.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7470    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7530   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5070   -2.5780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0070   -2.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7530   -1.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5070   -2.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
2

$$$$
Brc1cc(cc(OC)c1O)\C=N\N1/C(/SC=C1c1sccc1)=N/CCOC
  MOE2009           2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2880    3.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    3.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110    4.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6160    5.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    2.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    1.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850    4.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8860    3.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    4.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3350    6.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8010    6.3240    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5550    5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550    3.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8710    2.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2430    1.8370    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6250    0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8710    1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    7.0080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    8.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4070    9.4770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   10.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   11.9450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  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
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <IC50>
14

$$$$
s1cccc1C(NC(=O)CC)c1cc([N+](=O)[O-])c2c(nccc2)c1O
  MOE2009           2D

 25 27  0  0  1  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4680    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9680    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270   -0.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110   -0.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070   -2.3850    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5040   -3.1390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050   -2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090   -0.8920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1020   -3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030   -2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -3.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3910   -2.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6920   -3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890   -2.3700    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.2910   -3.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9850   -0.8700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6970   -4.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -5.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4040   -6.8780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7050   -7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -6.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9980   -5.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980   -5.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  15   1
M  CHG  1  17  -1
M  END
>  <IC50>
3.5

$$$$
Oc1c2ncccc2c(cc1)CNc1cc(ccc1)C
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    2.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -1.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100   -2.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2650   -3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  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
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <IC50>
4

$$$$
Oc1c2ncccc2c(cc1)CNc1nc(ccc1)C
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4900    2.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350    3.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350    3.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4900    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7550   -1.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7550   -1.2730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2550   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0100   -2.5630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5100   -2.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2550   -1.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2650   -3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  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
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <IC50>
2.8

$$$$
Oc1c(cccc1O)C(=O)NCc1cc2c([nH]cc2)cc1
  MOE2009           2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -2.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7310   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -2.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000   -0.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2560    1.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5000   -0.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2560    1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7560    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5120    2.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0120    2.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7560    1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2250    1.5570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3890    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0210    3.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0000   -0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5000   -0.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <IC50>
45

$$$$
Clc1ccccc1NCc1c2c(nccc2)c(O)cc1
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    1.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2610    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    2.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    2.6110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    3.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170    3.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    5.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560    5.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6940    6.5520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9330    7.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340    7.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6950    6.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7170    3.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2170    3.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9780    2.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4780    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <IC50>
4.8000002

$$$$
Clc1c(C)c(Cl)c(O)c(C(=O)c2c(cc(O)cc2O)C(O)=O)c1OC
  MOE2009           2D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7570   -1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4850   -2.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -3.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300   -5.1960    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -5.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0150   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -2.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6130   -0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240   -3.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1710   -2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370   -3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8580   -5.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -6.3290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4110   -5.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3440   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -5.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5510   -1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9970   -0.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -0.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <IC50>
3.6900001

$$$$
Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1[nH]ncc1
  MOE2009           2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180    2.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2780    3.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780    3.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    6.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    6.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    5.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    2.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2410    1.3150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    1.3260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590   -1.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    0.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8900   -1.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3130   -0.6910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3030    0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  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
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <IC50>
7

$$$$
Clc1cc(C(=O)NN\C=C\2/C(=O)N(CCOC)C(=S)NC/2=O)c(O)cc1
  MOE2009           2D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7460   -1.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4910   -2.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370   -3.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2460   -1.3160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7460   -1.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -0.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -0.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7460   -1.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910   -2.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2460   -1.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9910   -2.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4910   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2370   -3.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7370   -3.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0000   -0.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5000   -0.0440    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2540    1.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0080    2.5690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9830   -5.2060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7370   -3.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0090   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <IC50>
13

$$$$
OC1=CC=CN=C1C(NCC2=CC(C=CN3)=C3C=C2)=O
  MOE2009           2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7550   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640   -3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0090   -2.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2550   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2450    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7450    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4900    2.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    2.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9900    3.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2110    1.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2450    1.3070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <IC50>
4.5999999

$$$$
Oc1ccccc1\C=C\C(=O)c1cc(O)c(O)cc1
  MOE2009           2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950    2.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5050   -2.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0050   -2.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7570   -3.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7520   -1.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2520   -1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <IC50>
3.6700001

$$$$
O=C(N/N=C/C1=CC(Br)=CC=C1O)C2=CN=CC=C2
  MOE2009           2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7580   -1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -2.5980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840   -2.6070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260   -3.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7260   -3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840   -2.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9840   -2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420   -1.3410    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7260   -3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680   -5.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100   -6.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -1.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0160   -2.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5160   -2.5700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <IC50>
4

$$$$
Oc1c2ncccc2c(cc1)COCC
  MOE2009           2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7430   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0140   -2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -2.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -3.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290   -5.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -3.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2280   -3.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -2.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430   -1.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710   -5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710   -5.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -6.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7140   -6.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  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
M  END
>  <IC50>
2.4000001

$$$$
o1cccc1CNC(=O)c1cccc(O)c1O
  MOE2009           2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4650    0.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2250   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -1.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7430   -1.5130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0360   -2.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240   -3.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -1.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3530   -0.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9510   -0.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9390   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2320   -2.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6340   -2.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6220   -3.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <IC50>
89

$$$$
