0 B9R1.69 BrC1=CN=C(Br)C(I)=C1 100728 [0,0,0,0,0,0|3,0,1]=4 1 B9R1.69 BrC1=CN=C(I)C(Br)=C1 101631 [0,0,0,0,0,0|3,0,1]=4 2 B9R1.69 CC1=CC(O)=CC=C1Br 16031 [0,0,0,0,0,0|4,0,0]=4 3 B9R1.69 ClC1=CN=C(I)C(Br)=C1 100741 [0,0,0,0,0,0|3,0,1]=4 4 B9R1.69 FC1=CC(Cl)=C(F)N=C1 102002 [0,0,0,0,0,0|3,0,1]=4 5 B9R1.69 FC1=CC(Cl)=C(I)N=C1 102074 [0,0,0,0,0,0|3,0,1]=4 6 B9R1.69 FC1=CC(Cl)=CN=C1Cl 102064 [0,0,0,0,0,0|3,0,1]=4 7 B9R1.69 FC1=CC(I)=CC=C1I 102040 [0,0,0,0,0,0|4,0,0]=4 8 B9R1.69 FC1=CC(I)=CN=C1F 101041 [0,0,0,0,0,0|3,0,1]=4 9 B9R1.69 FC1=CN=C(F)C(F)=C1 102010 [0,0,0,0,0,0|3,0,1]=4 10 B9R1.69 FC1=NC=C(Cl)C=C1Cl 102084 [0,0,0,0,0,0|3,0,1]=4 11 B9R1.69 NC1=C(S)C=CC(Cl)=C1 519 [0,0,0,0,0,0|3,1,0]=4 12 B9R1.69 O=C1NC=C(Cl)C=C1F 101039 [0,0,0,0,0,0|2,0,0]=2 13 B8R1.3 BrC1=CC=C(Br)C=C1 19131 [1,0,0,0,0,0|3,0,0]=4 14 B8R1.3 CC1=CCC(=O)CC1 102607 [1,0,0,0,0,0|1,0,2]=4 15 B8R1.3 ClC1=CC=C(I)N=C1 101633 [1,0,0,0,0,0|2,0,1]=4 16 B8R1.3 FC1=CN=C(F)C=C1 102007 [1,0,0,0,0,0|2,0,1]=4 17 B8R1.4 BrC1=CC(I)=CN=C1 101632 [1,0,0,0,0,0|2,0,1]=4 18 B8R1.4 CC1=CC=CC(I)=N1 100813 [1,0,0,0,0,0|3,0,0]=4 19 B8R1.4 CC1=CC=C[N+]([O-])=C1 4675 [1,0,0,0,0,0|2,0,1]=4 20 B8R1.4 FC1=CN=CC(F)=C1 101992 [1,0,0,0,0,0|2,0,1]=4 21 B8R1.4 NC1=CC(F)=CC=C1 20479 [1,0,0,0,0,0|3,0,0]=4 22 B8R1.4 NC1=CC=CC(N)=C1 21487 [1,0,0,0,0,0|3,0,0]=4 23 B8R1.5 BrC1=CC=CN=C1I 101630 [1,0,0,0,0,0|2,0,1]=4 24 B8R1.5 CC1=CC=CN=C1O 20633 [1,0,0,0,0,0|1,0,2]=4 25 B8R1.5 ClC1=CC=CN=C1I 101634 [1,0,0,0,0,0|2,0,1]=4 26 B8R1.5 ClC1=NC=CC=C1I 100075 [1,0,0,0,0,0|2,0,1]=4 27 B8R1.5 FC1=C(I)C=CC=C1 102030 [1,0,0,0,0,0|3,0,0]=4 28 B8R1.5 FC1=CC=CN=C1Cl 102016 [1,0,0,0,0,0|2,0,1]=4 29 B8R1.5 FC1=CC=CN=C1F 102003 [1,0,0,0,0,0|2,0,1]=4 30 B8R1.5 FC1=NC=CC=C1Cl 101990 [1,0,0,0,0,0|2,0,1]=4 31 B8R1.5 FC1=NC=CC=C1I 102077 [1,0,0,0,0,0|2,0,1]=4 32 B8R1.5 NC1=CC=CC=C1N 22078 [1,0,0,0,0,0|3,0,0]=4 33 B8R1.5 NC1=CC=CN=C1Cl 20953 [1,0,0,0,0,0|2,0,1]=4 34 B10R1.22 CC1=CC(C)=C(N)C(C)=C1 20775 [0,1,0,0,0,0|3,0,0]=4 35 B10R1.25 CC1=CC=C(CCl)C(C)=C1 16098 [0,1,0,0,0,0|3,0,0]=4 36 B10R1.25 O=CC1=C(O)C=C(O)C=C1 15667 [0,1,0,0,0,0|2,0,0]=3 37 B10R1.30 OCC1=CC(F)=CC=C1F 102036 [0,1,0,0,0,0|3,0,0]=4 38 B10R1.118 CC1=CC(Br)=C(C)C=C1Br 11457 [0,1,0,0,0,0|3,0,0]=4 39 B10R1.118 CC1=CC(Cl)=C(C)C=C1Cl 11456 [0,1,0,0,0,0|3,0,0]=4 40 B10R1.118 N1C(=O)C(C)=CN(C)C1=O 20529 [0,1,0,0,0,0|2,0,0]=3 41 B10R1.176 COC1=CC=C(Br)C(C)=C1 16780 [0,1,0,0,0,0|3,0,0]=4 42 B10R1.176 COC1=CC=C(Cl)C(C)=C1 16021 [0,1,0,0,0,0|3,0,0]=4 43 B10R1.176 NCC1=CC(O)=C(O)C=C1 20755 [0,1,0,0,0,0|1,0,1]=3 44 B8R1.50 CC1=NNC(C)=C1C 16723 [0,0,0,0,1,0|3,0,0]=4 45 B8R1.50 N1N=C(C)C(N)=C1C 20694 [0,0,0,0,1,0|3,0,0]=4 46 B7R0.6 CC(C)=CCC(=O)O 16792 [1,0,1,0,0,0|1,0,1]=4 47 B7R1.3 IC1=CC=CC=C1 102614 [2,0,0,0,0,0|2,0,0]=4 48 B7R1.3 O=C1CSC=CN1 13338 [2,0,0,0,0,0|1,0,1]=4 49 B9R1.1 FC1=CC=C(CBr)C=C1 102290 [1,1,0,0,0,0|2,0,0]=4 50 B9R1.1 NC1=CC=C(C=O)C=C1 15833 [1,1,0,0,0,0|2,0,0]=4 51 B9R1.1 O=CC1=CC=C(O)C=C1 15844 [1,1,0,0,0,0|2,0,0]=4 52 B9R1.1 O=NC1=CC=C(Br)C=C1 18679 [1,1,0,0,0,0|2,0,0]=4 53 B9R1.2 NCC1=CC=CC(Cl)=C1 102537 [1,1,0,0,0,0|2,0,0]=4 54 B9R1.2 NCC1=CC=CC(N)=C1 102876 [1,1,0,0,0,0|2,0,0]=4 55 B9R1.2 [NH3+]CC1=CC=CC(Cl)=C1 102479 [1,1,0,0,0,0|2,0,0]=4 56 B9R1.2 [NH3+]CC1=CC=CC(O)=C1 102221 [1,1,0,0,0,0|1,0,0]=3 57 B9R1.34 CC1=CC(Cl)=CC(Cl)=C1 101956 [1,1,0,0,0,0|2,0,0]=4 58 B9R1.34 CC1=CC(O)=NC(O)=C1 15779 [1,1,0,0,0,0|2,0,0]=4 59 B9R1.15 N#CC1=CC=CNC1=O 20435 [1,1,0,0,0,0|1,0,0]=3 60 B9R1.15 NCC1=C(O)C=CC=C1 103068 [1,1,0,0,0,0|2,0,0]=4 61 B9R1.15 O=CC1=C(Cl)C=CC=C1 15855 [1,1,0,0,0,0|2,0,0]=4 62 B9R1.15 O=CC1=CC=CC=C1O 20957 [1,1,0,0,0,0|1,0,0]=3 63 B11R1.494 CC1=CC=C(Cl)C(=O)C(Cl)=C1 19620 [0,1,0,0,0,1|2,0,0]=4 64 B11R1.494 CC1=CC=C(O)C(=O)C(O)=C1 19617 [0,1,0,0,0,1|1,0,0]=3 65 B11R1.8 COC1=CC(C)=CC(C)=C1C 102020 [0,2,0,0,0,0|2,0,0]=4 66 B11R1.166 CC1=CC(F)=C(C(=O)O)C=C1 102172 [0,2,0,0,0,0|2,0,0]=4 67 B11R1.166 CC1=CC=C(C(=O)Cl)C(C)=C1 16799 [0,2,0,0,0,0|2,0,0]=4 68 B11R1.166 CC1=CC=C(C(=O)O)C(C)=C1 15222 [0,2,0,0,0,0|2,0,0]=4 69 B11R1.166 O=C(O)C1=C(O)C=C(F)C=C1 101178 [0,2,0,0,0,0|2,0,0]=4 70 B11R1.166 O=C(O)C1=CC=C(Cl)C=C1O 101171 [0,2,0,0,0,0|2,0,0]=4 71 B11R1.277 COC1=C(C)C=C(Br)C(C)=C1 16020 [0,2,0,0,0,0|2,0,0]=4 72 B11R1.278 CC1=C(C)C(C)=C(C=O)C=C1 16018 [0,2,0,0,0,0|2,0,0]=4 73 B11R1.278 CC1=C(O)C=CC(N=O)=C1O 897 [0,2,0,0,0,0|2,0,0]=4 74 B11R1.278 O=CC1=C(O)C(O)=C(O)C=C1 15492 [0,2,0,0,0,0|2,0,0]=4 75 B11R1.167 CC1=CC=C(C)C(C(=O)O)=C1 16548 [0,2,0,0,0,0|2,0,0]=4 76 B11R1.167 CC1=CC=C(F)C(C(=O)O)=C1 102177 [0,2,0,0,0,0|2,0,0]=4 77 B11R1.280 COC1=CC(CN)=CC=C1O 15578 [0,2,0,0,0,0|1,0,1]=4 78 B9R1.11 NNC(=O)C1=CC=CO1 517 [0,0,1,1,0,0|1,0,1]=4 79 B11R2.363 CC1=CC=C2C(=O)CC2=C1 16221 [0,1,0,1,0,0|2,0,0]=4 80 B7R1.2 CC1=CC(C)=NN1 16674 [1,0,0,0,1,0|2,0,0]=4 81 B7R1.2 CC1=CC(C)=NN1 22069 [1,0,0,0,1,0|2,0,0]=4 82 B7R1.2 CC1=CC(C)=NN1 537 [1,0,0,0,1,0|2,0,0]=4