0 B12R1.78 COC1=C(C#N)C=CC(CBr)=C1 E10134 [0,0,0,0,0,0|3,0,1]=4 1 B12R1.78 COC1=C(C#N)N=C(C=O)C=C1 F51301 [0,0,0,0,0,0|3,0,0]=3 2 B12R1.78 COC1=C(CN)C=CC(C#N)=C1 D86042 [0,0,0,0,0,0|3,0,1]=4 3 B12R1.78 COC1=CC(CO)=CN=C1OC H10093 [0,0,0,0,0,0|1,0,2]=3 4 B12R1.78 COC1=CN=C(C=O)C=C1OC D85760 [0,0,0,0,0,0|1,0,0]=1 5 B12R1.78 COC1=NC=C(CN)N=C1OC D75779 [0,0,0,0,0,0|3,0,1]=4 6 B11R1.37 C#CC1=C(OC)C=CC(N)=C1 AT26781 [1,0,0,0,0,0|2,0,1]=4 7 B11R1.37 COC1=C(OC)N=C(Br)N=C1 D75780 [1,0,0,0,0,0|3,0,0]=4 8 B11R1.37 COC1=CC(Cl)=NN=C1OC D76254 [1,0,0,0,0,0|3,0,0]=4 9 B11R1.280 COC1=C(S)C=CC(C#N)=C1 C91011 [1,0,0,0,0,0|1,1,1]=4 10 B11R1.280 O=CC1=CC(C=O)=C(Br)C=C1 P16880 [1,0,0,0,0,0|3,0,0]=4 11 B13R1.3091 COC1=C(C#N)C=CC(C(=O)O)=N1 D76562 [0,1,0,0,0,0|3,0,0]=4 12 B13R1.3091 COC1=C(SC)C=C(B(O)O)C=C1 D71779 [0,1,0,0,0,0|1,1,1]=4 13 B13R1.3091 COC1=CC(B(O)O)=CN=C1OC D71776 [0,1,0,0,0,0|2,0,1]=4 14 B13R1.3091 CSC1=C(C#N)C=C(C(=O)O)C=C1 AT14389 [0,1,0,0,0,0|2,1,0]=4 15 B13R2.57 C=CC1=NN=C2OCCOC2=C1 AT15325 [0,0,0,1,0,0|3,0,0]=4 16 B13R2.57 O=CC1=CN=C2CCCCC2=C1 F30565 [0,0,0,1,0,0|3,0,0]=4 17 B13R2.57 O=CC1=CN=C2OCCCC2=C1 D75294 [0,0,0,1,0,0|2,0,0]=3 18 B13R2.57 O=CC1=CN=C2OCCOC2=C1 D75313 [0,0,0,1,0,0|1,0,0]=2 19 B13R2.57 O=CC1=NC2=C(C=C1)CCCN2 67135 [0,0,0,1,0,0|3,0,0]=4 20 B13R2.57 O=CC1=NC=C2CCCCC2=C1 98444 [0,0,0,1,0,0|3,0,0]=4 21 B13R2.57 OCC1=CC2=C(C=N1)OCCO2 F53516 [0,0,0,1,0,0|1,0,2]=4 22 B13R2.57 OCC1=CN=C2OCCOC2=C1 D75295 [0,0,0,1,0,0|1,0,2]=4 23 B13R2.2130 CC1=COC2=C1C=CC(C=O)=C2 98468 [0,0,0,1,0,0|1,0,1]=3 24 B13R2.2130 CC1=NOC2=C1C=CC(C=O)=C2 D77028 [0,0,0,1,0,0|2,0,0]=3 25 B10R1.25 COC1=NC=C(C)C=C1O D74379 [2,0,0,0,0,0|1,0,1]=4 26 B10R1.30 CSC1=C(C)C=CC(N)=C1 AT20855 [2,0,0,0,0,0|1,1,0]=4 27 B10R1.30 CSC1=C(O)C=CC(F)=C1 C11142 [2,0,0,0,0,0|1,1,0]=4 28 B10R1.3 CCC1=NC=C(C=O)C=C1 53643 [2,0,0,0,0,0|2,0,0]=4 29 B10R1.176 NC1=C(Br)C=CC(C=O)=C1 AT23717 [2,0,0,0,0,0|2,0,0]=4 30 B10R1.172 COC1=CN=CC(C=O)=N1 P12239 [2,0,0,0,0,0|2,0,0]=4 31 B10R1.172 [C-]#[N+]C1=CC=CC(OC)=C1 AC9601 [2,0,0,0,0,0|2,0,0]=4 32 B12R1.46 COC1=C([C@H](C)O)C=C(F)C=C1 F52411 [1,1,0,0,0,0|2,0,0]=4 33 B12R1.288 C\C=C\C1=CC(O)=C(OC)C=C1 A11367 [1,1,0,0,0,0|1,0,0]=3 34 B12R1.452 O=CC1=CC(O)=C(C(=O)O)C=C1 O11231 [1,1,0,0,0,0|2,0,0]=4 35 B12R1.56 COC1=C(F)C=NC(C(=O)O)=C1 AT26887 [1,1,0,0,0,0|2,0,0]=4 36 B12R1.56 COC1=C(F)C=NC(C(C)=O)=C1 AT26885 [1,1,0,0,0,0|2,0,0]=4 37 B12R1.654 COC1=C(Cl)C(C=O)=CC=C1O C11952 [1,1,0,0,0,0|0,0,0]=2 38 B14R1.2320 COC1=C([N+](=O)[O-])C=CC(C=O)=C1O 53221 [0,2,0,0,0,0|2,0,0]=4 39 B14R1.1864 COC1=C(OC)C=C([C@@H](N)CO)C=C1 D96462 [0,2,0,0,0,0|0,0,2]=4 40 B14R1.3237 C\C=C\C1=CC(OC)=C(OC)C(O)=C1 D75863 [0,2,0,0,0,0|1,0,0]=3 41 B14R1.3651 COC1=C(C#N)C=C(CC(=O)O)C=C1 AT14495 [0,2,0,0,0,0|2,0,0]=4 42 B14R1.101 COC1=C(OC(C)C)C=CC(CO)=C1 D72115 [0,2,0,0,0,0|0,0,2]=4 43 B14R1.1851 COC1=CC(F)=C(B(O)O)C=C1OC D71727 [0,2,0,0,0,0|1,0,1]=4 44 B14R1.31 COC1=C(C(C)=O)C=C([N+](=O)[O-])C=C1 D96167 [0,2,0,0,0,0|2,0,0]=4 45 B12R2.24 IC1=CN=C2OCCOC2=C1 D74359 [1,0,0,1,0,0|2,0,0]=4 46 B12R2.24 IC1=NC2=C(C=C1)OCCO2 D74357 [1,0,0,1,0,0|2,0,0]=4 47 B12R2.24 OC1=CN=C2OCCOC2=C1 D75296 [1,0,0,1,0,0|1,0,1]=4 48 B14R2.1815 CC1=C(C)C2=C(C=C(C=O)C=C2)N1 AC9056 [0,1,0,1,0,0|2,0,0]=4 49 B14R2.2497 COC1=NNC2=C1C=C(C=O)C=C2 P13053 [0,1,0,1,0,0|2,0,0]=4 50 B14R2.82 COC1=CC2=C(N=CN2)N=C1OC 79979 [0,1,0,1,0,0|2,0,0]=4 51 B14R2.24358 O=C(O)C1=CC2=C(C=C1)OCC2=O P19564 [0,1,0,1,0,0|2,0,0]=4 52 B12R1.58 COC1=CC(OC)=NC(C=O)=N1 P10818 [0,0,0,0,1,1|2,0,0]=4