0 B10R1.25 CC1=CC(Cl)=C(CN)C=C1 Y13953 [0,0,0,0,0,0|2,0,1]=3 1 B10R1.25 CC1=CC(F)=C(C=O)N=C1 AT25473 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.25 CC1=NC(N)=C(C=O)C=C1 78725 [0,0,0,0,0,0|2,0,0]=2 3 B10R1.25 N#CC1=NC=C(Cl)C=C1O CS3060 [0,0,0,0,0,0|3,0,1]=4 4 B10R1.25 O=CC1=C(Br)C=C(Cl)N=C1 CL0318 [0,0,0,0,0,0|3,0,0]=3 5 B10R1.25 O=CC1=C(Cl)C=C(F)N=C1 CL0320 [0,0,0,0,0,0|3,0,0]=3 6 B10R1.25 O=CC1=CN=C(Cl)C=C1F AC8394 [0,0,0,0,0,0|3,0,0]=3 7 B9R1.1 C=CC1=CN=C(Br)C=C1 68606 [1,0,0,0,0,0|3,0,0]=4 8 B9R1.1 C=CC1=CNC(=O)C=C1 W19299 [1,0,0,0,0,0|3,0,0]=4 9 B9R1.1 CC1=CN=C(C=O)N=C1 38637 [1,0,0,0,0,0|2,0,0]=3 10 B9R1.1 CC1=NN=C(C=O)C=C1 97332 [1,0,0,0,0,0|2,0,0]=3 11 B9R1.1 O=CC1=NC=C(F)C=N1 38374 [1,0,0,0,0,0|3,0,0]=4 12 B9R1.15 N#CC1=C(O)C=CN=C1 62397 [1,0,0,0,0,0|2,0,1]=4 13 B9R1.15 NC1=C(C=O)C=CN=C1 25684 [1,0,0,0,0,0|2,0,0]=3 14 B9R1.15 NC1=CN=CN=C1C=O P14889 [1,0,0,0,0,0|3,0,0]=4 15 B9R1.15 NCC1=C(O)C=NC=C1 C11102 [1,0,0,0,0,0|2,0,1]=4 16 B9R1.69 BrC1=C(I)C=C(I)C=C1 AT18539 [1,0,0,0,0,0|3,0,0]=4 17 B9R1.69 CC1=C(Br)C=CC(N)=C1 D73188 [1,0,0,0,0,0|3,0,0]=4 18 B9R1.69 CC1=CC(O)=C(N)N=C1 C15261 [1,0,0,0,0,0|2,0,0]=3 19 B9R1.69 CC1=CC=C(O)C(F)=N1 D74688 [1,0,0,0,0,0|2,0,1]=4 20 B9R1.69 CC1=CNC(=O)C(Cl)=N1 N13244 [1,0,0,0,0,0|3,0,0]=4 21 B9R1.69 CC1=NC=C(N)C(N)=C1 85235 [1,0,0,0,0,0|3,0,0]=4 22 B9R1.69 CN1C=C(O)C=CC1=O P17267 [1,0,0,0,0,0|3,0,0]=4 23 B9R1.69 NC1=C(S)C=CC(Br)=C1 50511 [1,0,0,0,0,0|2,1,0]=4 24 B9R1.69 OC1=C(F)C=CC(Cl)=N1 CS2298 [1,0,0,0,0,0|3,0,0]=4 25 B9R1.69 OC1=C(I)C=CC(Br)=N1 AC4863 [1,0,0,0,0,0|3,0,0]=4 26 B9R1.69 OC1=C(I)C=NC(Cl)=C1 37869 [1,0,0,0,0,0|3,0,0]=4 27 B11R1.37 COC1=C(CO)C=CC(N)=C1 D77124 [0,1,0,0,0,0|1,0,2]=4 28 B11R1.166 CC(=O)C1=NC=C(Br)C=C1Cl D79869 [0,1,0,0,0,0|3,0,0]=4 29 B11R1.166 CC1=CC(O)=C(B(O)O)C=C1 38167 [0,1,0,0,0,0|1,0,1]=3 30 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11759 [0,1,0,0,0,0|2,0,1]=4 31 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11760 [0,1,0,0,0,0|2,0,1]=4 32 B11R1.166 NC1=CC(F)=CN=C1C(=O)O P17500 [0,1,0,0,0,0|3,0,0]=4 33 B11R1.277 COC1=CC(=O)C(C)=CC1=O A10831 [0,1,0,0,0,0|2,0,1]=4 34 B11R1.277 N#CC1=CC(F)=C(Br)C=C1O CL9666 [0,1,0,0,0,0|2,0,1]=4 35 B11R1.277 O=CC1=CC(Br)=C(Br)C=C1F FD10643 [0,1,0,0,0,0|2,0,0]=3 36 B11R1.277 O=CC1=CC(Cl)=C(Cl)C=C1F C90875 [0,1,0,0,0,0|2,0,0]=3 37 B11R1.278 O=CC1=C(O)C(F)=C(Br)C=C1 F53695 [0,1,0,0,0,0|1,0,0]=2 38 B11R1.464 CC1=CC(Br)=CC(O)=C1C=O C72676 [0,1,0,0,0,0|1,0,0]=2 39 B11R1.464 NC1=C(C=O)C(Cl)=NC(Cl)=C1 D73528 [0,1,0,0,0,0|3,0,0]=4 40 B11R1.464 NC1=CC(Br)=CC(F)=C1C=O 53935 [0,1,0,0,0,0|2,0,0]=3 41 B11R1.464 O=CC1=C(Br)C=C(F)C=C1Cl AC4254 [0,1,0,0,0,0|2,0,0]=3 42 B11R2.36 BrC1=CC2=NSC=C2C=C1 D84732 [0,0,0,1,0,0|2,1,0]=4 43 B11R2.36 BrC1=CN=C2C=COC2=C1 W19090 [0,0,0,1,0,0|3,0,0]=4 44 B11R2.36 CC1=CC2=C(C=C1)SC=N2 AT10317 [0,0,0,1,0,0|3,0,0]=4 45 B11R2.36 CC1=CC2=CN=CN2C=C1 D80112 [0,0,0,1,0,0|3,0,0]=4 46 B11R2.36 ClC1=NC2=C(C=CO2)C=C1 D79572 [0,0,0,1,0,0|3,0,0]=4 47 B11R2.36 NC1=CC2=C(C=C1)C=NS2 AC7467 [0,0,0,1,0,0|2,1,0]=4 48 B11R2.36 NC1=CC2=C(C=CS2)C=C1 F51396 [0,0,0,1,0,0|2,1,0]=4 49 B8R1.3 O=C1C=CC(Br)=CO1 D86222 [2,0,0,0,0,0|2,0,0]=4 50 B10R1.3 COC1=CN=C(C=O)N=C1 P10965 [1,1,0,0,0,0|2,0,0]=4 51 B10R1.3 COC1=NN=C(C=O)C=C1 P20548 [1,1,0,0,0,0|2,0,0]=4 52 B10R1.3 O=CC1=NC=C(CO)C=N1 AC2016 [1,1,0,0,0,0|2,0,0]=4 53 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [1,1,0,0,0,0|2,0,0]=4 54 B10R1.176 CC1=C(Cl)C=CC(C=O)=N1 D88030 [1,1,0,0,0,0|2,0,0]=4 55 B10R1.176 CN1C=CC(C=O)=CC1=O P13362 [1,1,0,0,0,0|1,0,0]=3 56 B10R1.2 CC1=C(C=O)C=CN=C1Cl C76531 [1,1,0,0,0,0|2,0,0]=4 57 B10R1.2 CN1C(=O)C=CC=C1C=O AT19298 [1,1,0,0,0,0|2,0,0]=4 58 B10R1.2 NCC1=CC=CC(O)=C1O D96331 [1,1,0,0,0,0|1,0,1]=4 59 B10R1.20 O=CC1=C(CBr)C=CC=C1 AB10132 [1,1,0,0,0,0|1,0,0]=3 60 B10R1.30 NCC1=C(O)C=CC(O)=C1 Y13730 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.30 O=CC1=CC(F)=CN=C1O AT21536 [1,1,0,0,0,0|1,0,0]=3 62 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [1,1,0,0,0,0|1,0,1]=4 63 B10R1.61 O=C(O)C1=C(S)C=CC=N1 D94966 [1,1,0,0,0,0|1,1,0]=4 64 B10R1.245 C=CC1=C(Cl)C=CN=C1O P18283 [1,1,0,0,0,0|2,0,0]=4 65 B10R1.245 CC1=CC=CC(Br)=C1C=O W19253 [1,1,0,0,0,0|1,0,0]=3 66 B10R1.245 N#CC1=C(O)C=CC=C1N AT15778 [1,1,0,0,0,0|1,0,1]=4 67 B10R1.245 N#CC1=C(O)C=CC=C1O Y14713 [1,1,0,0,0,0|1,0,1]=4 68 B10R1.22 CC1=CC(Cl)=CC(O)=C1I 72277 [1,1,0,0,0,0|2,0,0]=4 69 B10R1.22 OC1=CC(F)=CC(Br)=C1F D96236 [1,1,0,0,0,0|2,0,0]=4 70 B10R1.118 CC1=C(Br)C=C(O)C(N)=C1 79590 [1,1,0,0,0,0|1,0,1]=4 71 B10R1.118 CC1=CC(I)=C(N)C=C1Br AT14614 [1,1,0,0,0,0|2,0,0]=4 72 B10R1.118 CC1=CC(O)=C(Cl)C=C1O A11096 [1,1,0,0,0,0|1,0,0]=3 73 B10R1.118 NC1=C(Br)C=C(O)C(F)=C1 D80092 [1,1,0,0,0,0|2,0,0]=4 74 B10R1.119 CC1=C(Br)C=CC(N)=C1O P20177 [1,1,0,0,0,0|2,0,0]=4 75 B10R1.119 CC1=CC=C(C)C(N)=C1C C13892 [1,1,0,0,0,0|1,0,1]=4 76 B10R1.119 CC1=CC=C(F)C(C)=C1Br D74747 [1,1,0,0,0,0|2,0,0]=4 77 B10R1.119 CC1=CC=C(N)C(C)=C1I AC9073 [1,1,0,0,0,0|2,0,0]=4 78 B10R1.119 OC1=C(F)C=CC(Br)=C1O Y14674 [1,1,0,0,0,0|2,0,0]=4 79 B10R1.194 CC1=C(N)C(C(=O)O)=CS1 C76086 [0,1,0,0,1,0|2,0,0]=4 80 B12R1.57 CC1=CC(NN)=C([N+](=O)[O-])C=C1 78578 [0,2,0,0,0,0|2,0,0]=4 81 B12R1.69 CN\C=N\C1=C(C)C=C(C)C=C1 D80007 [0,2,0,0,0,0|2,0,0]=4 82 B12R1.1703 COC(=O)C1=C(Br)C=C(C)C=N1 D79779 [0,2,0,0,0,0|2,0,0]=4 83 B12R1.1703 COC(=O)C1=C(Br)C=C(C)N=C1 AT25160 [0,2,0,0,0,0|2,0,0]=4 84 B12R1.1703 COC(=O)C1=C(N)N=C(C)C=C1 D82960 [0,2,0,0,0,0|2,0,0]=4 85 B12R1.1703 COC(=O)C1=NC=C(C)C=C1N D96703 [0,2,0,0,0,0|2,0,0]=4 86 B12R1.232 CC1=C(Br)C=C(C(=O)O)C(Cl)=N1 C72020 [0,2,0,0,0,0|2,0,0]=4 87 B12R1.232 CC1=CC(F)=C(N)C=C1C(=O)O AT14691 [0,2,0,0,0,0|2,0,0]=4 88 B12R1.232 CC1=CC(N)=C(C(=O)O)C=C1C 34919 [0,2,0,0,0,0|1,0,0]=3 89 B12R1.452 C#CC1=CC(Cl)=C(C(=O)O)C=C1 C74066 [0,2,0,0,0,0|1,0,1]=4 90 B12R1.452 C#CC1=CC(F)=C(C(=O)O)C=C1 C76347 [0,2,0,0,0,0|1,0,1]=4 91 B12R1.452 CC1=C(C(=O)O)C=CC(C=O)=C1 79034 [0,2,0,0,0,0|1,0,1]=4 92 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13671 [0,2,0,0,0,0|1,0,1]=4 93 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13674 [0,2,0,0,0,0|1,0,1]=4 94 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13965 [0,2,0,0,0,0|1,0,1]=4 95 B12R1.452 O=C(O)C1=C(F)C=C(CO)C=C1 Y13791 [0,2,0,0,0,0|1,0,0]=3 96 B12R1.893 CC(=O)C1=C(N)C(C)=C(O)C=C1 C11739 [0,2,0,0,0,0|2,0,0]=4 97 B12R1.893 CC1=C(C(=O)O)C=CC(O)=C1O CK2249 [0,2,0,0,0,0|2,0,0]=4 98 B12R1.893 CC1=C(N)C=CC(C(=O)O)=C1F W19342 [0,2,0,0,0,0|2,0,0]=4 99 B12R1.893 NC1=C(C(=O)O)C=CC(Br)=C1Cl 96226 [0,2,0,0,0,0|2,0,0]=4 100 B12R1.1000 CC1=CC(N)=CC(C)=C1C(=O)O 30817 [0,2,0,0,0,0|2,0,0]=4 101 B12R1.1000 CC1=CC(O)=C(C(=O)O)C(C)=N1 C74708 [0,2,0,0,0,0|1,0,0]=3 102 B12R1.1000 NC1=CC(Br)=CC(F)=C1C(=O)O 53929 [0,2,0,0,0,0|2,0,0]=4 103 B12R1.1000 O=C(O)C1=C(Cl)C=C(F)C=C1Cl 88028 [0,2,0,0,0,0|2,0,0]=4 104 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13735 [0,2,0,0,0,0|2,0,0]=4 105 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13736 [0,2,0,0,0,0|2,0,0]=4 106 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y14318 [0,2,0,0,0,0|2,0,0]=4 107 B12R2.612 CC1=CC2=C(C=C1)C(=O)CO2 Y14103 [0,1,0,1,0,0|0,0,0]=2 108 B12R2.612 CC1=CC2=C(C=C1)[C@@H](N)CO2 Y11203 [0,1,0,1,0,0|1,0,1]=4 109 B12R2.612 O=C1NCC2=C1C=CC(I)=C2 F17861 [0,1,0,1,0,0|2,0,0]=4 110 B12R2.246 CC1=CC(Br)=C2C=CNC2=C1 C10136 [0,1,0,1,0,0|2,0,0]=4 111 B12R2.246 CC1=CC(F)=C2C=NNC2=C1 C76941 [0,1,0,1,0,0|2,0,0]=4 112 B12R2.606 NC1=CC2=C(C=C1)N=C(N)O2 AC4391 [0,1,0,1,0,0|2,0,0]=4 113 B12R2.44 O=CC1=CC2=C(C=CO2)C=C1 AC3295 [0,1,0,1,0,0|1,0,1]=4