0 B12R2.252 O=C(O)C1=CC2=C(C=NN2)S1 D88054 [0,0,0,0,0,0|3,0,0]=3 1 B12R2.252 O=C(O)C1=CC2=C(N1)SC=C2 C90264 [0,0,0,0,0,0|2,0,0]=2 2 B12R2.252 O=C(O)C1=CC2=C(N1)SC=N2 D86316 [0,0,0,0,0,0|2,0,0]=2 3 B12R2.252 O=C(O)C1=CC2=C(OC=C2)S1 D86314 [0,0,0,0,0,0|2,1,0]=3 4 B12R2.252 O=C(O)C1=CN2C=CSC2=C1 D86313 [0,0,0,0,0,0|2,0,0]=2 5 B12R2.252 O=C(O)C1=CN2NC=CC2=N1 F12252 [0,0,0,0,0,0|2,0,1]=3 6 B12R2.252 O=C(O)N1C=C2C=NNC2=C1 I11980 [0,0,0,0,0,0|4,0,0]=4 7 B11R2.15 O=CC1=CN2C=CSC2=N1 D73917 [1,0,0,0,0,0|3,0,0]=4 8 B13R2.400 CC1=CC2=C(C=C(C(=O)O)N2)O1 AT11850 [0,1,0,0,0,0|0,1,0]=2 9 B13R2.400 O=C(O)C1=CC2=C(C=C(Br)O2)N1 L10082 [0,1,0,0,0,0|0,1,0]=2 10 B13R2.400 O=C(O)C1=CC2=C(N1)SC(Br)=C2 C90266 [0,1,0,0,0,0|2,0,0]=3 11 B13R2.531 COC(=O)C1=CC2=C(C=CO2)N1 28507 [0,1,0,0,0,0|0,1,0]=2 12 B13R2.2334 CN1C(C(=O)O)=CC2=C1C=CO2 C90708 [0,1,0,0,0,0|0,1,0]=2 13 B13R2.2334 CN1C(C(=O)O)=CC2=C1C=CS2 AT18492 [0,1,0,0,0,0|0,0,0]=1 14 B13R2.2334 O=C(O)C1=C(Br)C2=C(N1)SC=C2 L10110 [0,1,0,0,0,0|2,0,0]=3 15 B13R2.3678 O=C(O)C1=CC2=C(N1)SC=C2Br S11383 [0,1,0,0,0,0|2,0,0]=3 16 B11R1.35 N[C@@H](CC1=CC=CO1)C(=O)O A50248 [0,0,1,0,0,0|0,1,2]=4 17 B11R1.35 N[C@@H](CC1=CN=CS1)C(=O)O 67399 [0,0,1,0,0,0|1,0,2]=4 18 B11R1.35 N[C@@H](CC1=CN=CS1)C(=O)O 67406 [0,0,1,0,0,0|1,0,2]=4 19 B11R1.35 N[C@@H](CC1=CSC=C1)C(=O)O A50228 [0,0,1,0,0,0|2,0,1]=4 20 B11R1.35 N[C@@H](CC1=CSC=C1)C(=O)O A50247 [0,0,1,0,0,0|2,0,1]=4 21 B11R1.35 N[C@@H](CC1=NC=CS1)C(=O)O N13108 [0,0,1,0,0,0|1,0,2]=4 22 B13R2.430 NC(=O)C1=CC2=C(C=C1)SC=N2 O11692 [0,0,0,0,0,1|3,0,0]=4 23 B13R2.430 NC(=O)C1=CC2=C(C=CN2)C=C1 C15041 [0,0,0,0,0,1|3,0,0]=4 24 B13R2.430 O=C(Cl)C1=CC2=C(C=C1)NC=C2 F18372 [0,0,0,0,0,1|3,0,0]=4 25 B13R2.430 O=C(Cl)C1=CC2=C(C=C1)SC=C2 H11170 [0,0,0,0,0,1|2,0,0]=3 26 B13R2.430 O=C(Cl)C1=CC2=C(C=CO2)C=C1 F30696 [0,0,0,0,0,1|2,1,0]=4 27 B13R2.430 O=C(O)C1=CC2=C(C=N1)SC=C2 D86219 [0,0,0,0,0,1|1,0,0]=2 28 B13R2.430 O=C(O)C1=CC2=NC=CN2C=C1 P19037 [0,0,0,0,0,1|3,0,0]=4 29 B13R2.430 O=C(O)C1=CC=C2N=CSC2=N1 F18508 [0,0,0,0,0,1|2,0,1]=4 30 B13R2.430 O=C(O)C1=NC2=C(C=C1)SC=C2 70974 [0,0,0,0,0,1|0,0,1]=2 31 B13R2.430 O=[N+]([O-])C1=CC2=C(C=CS2)C=C1 F13930 [0,0,0,0,0,1|2,0,1]=4 32 B13R2.435 O=C(O)C1=CC2=C(C=CC=N2)O1 D76647 [0,0,0,0,0,1|2,0,0]=3 33 B13R2.435 O=C(O)C1=CC2=C(C=NC=C2)N1 O10413 [0,0,0,0,0,1|1,0,0]=2 34 B13R2.435 O=C(O)C1=CC2=C(N=CC=C2)O1 AT21741 [0,0,0,0,0,1|2,0,0]=3 35 B13R2.435 O=C(O)C1=CC2=NC=CN=C2S1 F53481 [0,0,0,0,0,1|2,0,0]=3 36 B13R2.435 O=C(O)[C@@H]1CC2=C(N=CC=C2)N1 C73379 [0,0,0,0,0,1|1,0,2]=4 37 B10R1.66 O=C(O)COC1=CSC=C1 AT16734 [1,0,1,0,0,0|1,0,1]=4 38 B10R1.66 O=C(O)CSC1=CC=CS1 AT21321 [1,0,1,0,0,0|1,0,1]=4 39 B10R1.31 C=CC1=CSC(C(C)=O)=C1 A51005 [1,0,1,0,0,0|2,0,0]=4 40 B10R1.31 O=CC1=CNC(C(=O)O)=C1 I11670 [1,0,1,0,0,0|1,0,0]=3 41 B10R1.31 O=CC1=CSC(C(=O)O)=C1 AT16396 [1,0,1,0,0,0|2,0,0]=4 42 B12R1.104 CC1=CC=C(C[C@H](N)C(=O)O)S1 AC6731 [0,1,1,0,0,0|0,0,2]=4 43 B12R1.104 N[C@@H](CC1=CC=C(Cl)S1)C(=O)O A50381 [0,1,1,0,0,0|0,0,2]=4 44 B12R1.108 COC(=O)[C@@H](N)CC1=CC=CS1 N12870 [0,1,1,0,0,0|0,0,2]=4 45 B12R1.145 CC1=C(C[C@H](N)C(=O)O)SC=C1 A50382 [0,1,1,0,0,0|0,0,2]=4 46 B12R1.298 N#C\C(=C/C1=CC=CS1)C(=O)O C16026 [0,1,1,0,0,0|0,0,1]=3 47 B12R1.298 N#C\C(=C/C1=CN=CS1)C(=O)O C72963 [0,1,1,0,0,0|1,0,1]=4 48 B14R2.601 O=C(O)C1=CC2=C(C=C1)N=C(O)S2 AC9408 [0,1,0,0,0,1|2,0,0]=4 49 B14R2.601 O=C(O)C1=CC2=C(C=C1)N=C(S)S2 C90552 [0,1,0,0,0,1|2,0,0]=4 50 B14R2.624 CC1=C(C(=O)O)C=C2NC=CC2=C1 I11068 [0,1,0,0,0,1|2,0,0]=4 51 B14R2.624 O=C(O)C1=CC2=C(NC=N2)NC1=O N11760 [0,1,0,0,0,1|2,0,0]=4 52 B14R2.966 COC(=O)C1=CC2=C(C=C1)SC=C2 D72932 [0,1,0,0,0,1|1,0,0]=3 53 B14R2.966 COC(=O)C1=NC2=C(C=C1)SC=C2 96806 [0,1,0,0,0,1|0,0,1]=3 54 B14R2.966 O=C(CO)C1=CC2=C(C=C1)NC=C2 F18178 [0,1,0,0,0,1|2,0,0]=4 55 B14R2.5719 O=C(O)C1=CN=C2C(Br)=CNC2=C1 F30322 [0,1,0,0,0,1|1,0,1]=4 56 B14R2.5998 O=C(O)C1=C(Cl)C2=C(C=C1)NC=C2 54700 [0,1,0,0,0,1|2,0,0]=4 57 B14R2.5998 O=C(O)C1=CN=C2SC=CC2=C1O C91361 [0,1,0,0,0,1|1,0,0]=3 58 B14R2.5998 O=C(O)C1=CNN2C=CC=C2C1=O F12518 [0,1,0,0,0,1|2,0,0]=4 59 B14R2.8824 CC1=C2C=CNC2=CC(C(=O)O)=C1 F13730 [0,1,0,0,0,1|2,0,0]=4 60 B14R2.8824 O=C(O)C1=CC(Br)=C2NC=CC2=C1 D75233 [0,1,0,0,0,1|2,0,0]=4 61 B14R2.8824 O=C(O)C1=CC(O)=C2C=COC2=C1 AT21714 [0,1,0,0,0,1|1,1,0]=4 62 B14R2.8824 O=C(O)C1=CC2=C(C=CS2)C(O)=C1 AT21713 [0,1,0,0,0,1|1,0,0]=3 63 B14R2.450 CC(=O)C1=CC2=C(C=CC=C2)N1C P10161 [0,1,0,0,0,1|2,0,0]=4 64 B14R2.450 CN1C(C(N)=O)=CC2=C1C=CC=C2 F13270 [0,1,0,0,0,1|2,0,0]=4 65 B14R2.450 NC1=C(C(=O)O)OC2=C1C=CC=N2 N13338 [0,1,0,0,0,1|2,0,0]=4 66 B14R2.450 NC1=C(C(=O)O)SC2=C1N=CC=C2 89769 [0,1,0,0,0,1|2,0,0]=4 67 B14R2.450 O=C(O)C1=C(O)C2=C(C=CC=C2)N1 D78597 [0,1,0,0,0,1|1,0,0]=3 68 B14R2.972 COC(=O)C1=CC2=C(C=NC=C2)N1 63404 [0,1,0,0,0,1|1,0,0]=3 69 B14R2.972 COC(=O)C1=CC2=C(C=NC=C2)S1 87472 [0,1,0,0,0,1|2,0,0]=4 70 B14R2.972 O=C(CO)C1=CC2=C(C=CC=C2)S1 AC3909 [0,1,0,0,0,1|2,0,0]=4 71 B14R2.4529 CC1=CC2=C(C=C1)C=C(C(=O)O)O2 AC6258 [0,1,0,0,0,1|2,0,0]=4 72 B14R2.4529 CC1=CC2=C(C=C1)OC(C(=O)O)=C2 95736 [0,1,0,0,0,1|2,0,0]=4 73 B14R2.4529 CC1=NC2=C(C=C1)OC(C(=O)O)=C2 W15833 [0,1,0,0,0,1|2,0,0]=4 74 B14R2.4529 O=C(O)C1=CC2=C(C=C(Br)C=C2)S1 82317 [0,1,0,0,0,1|2,0,0]=4 75 B14R2.4529 O=C(O)C1=CC2=C(C=C(F)C=C2)S1 F19767 [0,1,0,0,0,1|2,0,0]=4 76 B14R2.4529 O=C(O)C1=CC2=C(C=CC(Br)=N2)N1 P12340 [0,1,0,0,0,1|1,0,0]=3 77 B14R2.4529 O=C(O)C1=CC2=C(N=C(Cl)C=C2)S1 96682 [0,1,0,0,0,1|2,0,0]=4 78 B14R2.4529 O=C(O)C1=CC2=C(N=C(Cl)N=C2)N1 F31002 [0,1,0,0,0,1|2,0,0]=4 79 B14R2.4529 O=C(O)C1=CC2=CC(Cl)=NC=C2S1 AT10710 [0,1,0,0,0,1|2,0,0]=4 80 B14R2.7969 NC1=CC=CC2=C1NC(C(=O)O)=C2 N16833 [0,1,0,0,0,1|1,0,0]=3 81 B14R2.7969 O=C(O)C1=CC2=C(Br)C=CC=C2O1 AC4013 [0,1,0,0,0,1|2,0,0]=4 82 B14R2.7969 O=C(O)C1=CC2=C(Br)C=NC=C2N1 C71993 [0,1,0,0,0,1|1,0,0]=3 83 B14R2.7969 O=C(O)C1=CC2=C(Br)C=NC=C2S1 W19085 [0,1,0,0,0,1|2,0,0]=4 84 B14R2.7969 O=C(O)C1=CC2=C(C=CC=C2O)N1 82139 [0,1,0,0,0,1|1,0,0]=3 85 B14R2.7969 O=C(O)C1=CC2=C(F)C=CC=C2O1 98433 [0,1,0,0,0,1|2,0,0]=4 86 B14R2.7969 O=C(O)C1=CC2=CC=CC(Br)=C2S1 P11354 [0,1,0,0,0,1|2,0,0]=4 87 B14R2.10815 COC(=O)C1=CC2=C(C=C(Br)O2)N1 L10140 [0,2,0,0,0,0|0,1,0]=3 88 B14R2.10815 COC(=O)C1=CC2=C(C=C(C)S2)N1 D74163 [0,2,0,0,0,0|0,0,0]=2 89 B14R2.10815 COC(=O)C1=CC2=C(C=C(Cl)S2)N1 D74164 [0,2,0,0,0,0|0,0,0]=2 90 B14R2.10815 COC(=O)C1=CC2=C(N1)SC(Br)=C2 C90267 [0,2,0,0,0,0|2,0,0]=4 91 B14R2.839 CCOC(=O)C1=CC2=C(C=CN2)S1 D74165 [0,2,0,0,0,0|2,0,0]=4 92 B14R2.839 CCOC(=O)C1=CC2=C(N1)SC=N2 P12672 [0,2,0,0,0,0|2,0,0]=4 93 B14R2.839 CCOC(=O)C1=NC2=C(C=CS2)S1 93684 [0,2,0,0,0,0|2,0,0]=4 94 B14R2.970 COC(=O)C1=C(Br)C2=C(C=CS2)N1 L10154 [0,2,0,0,0,0|0,0,0]=2 95 B12R2.1362 O=C(O)C1=CSC2=C1SC=C2 F20697 [0,0,1,1,0,0|2,0,0]=4 96 B10R1.23 CC(=O)C(=O)C1=CC=CS1 H11148 [0,0,1,0,1,0|2,0,0]=4 97 B10R1.23 C[C@@H](C(=O)O)C1=CC=CS1 AT16728 [0,0,1,0,1,0|1,0,1]=4 98 B10R1.23 C[C@@H](C(=O)O)C1=CSC=C1 AT17090 [0,0,1,0,1,0|0,0,2]=4 99 B10R1.23 N[C@@H](C(=O)O)C1=CC=CS1 38266 [0,0,1,0,1,0|0,0,1]=3 100 B12R1.43 C\C(=C/C1=CN=CC=C1)C(=O)O E72369 [0,0,1,0,0,1|2,0,0]=4 101 B12R1.125 NC1=C(\C=C\C(=O)O)C=CC=N1 V10202 [0,0,1,0,0,1|1,0,0]=3 102 B12R2.32 O=CC1=CC2=C(C=CC=N2)S1 98422 [1,0,0,0,0,1|2,0,0]=4 103 B14R2.781 O=C(O)C1=NC2=CN=CC=C2C=C1 C15561 [0,0,0,0,0,2|1,0,1]=4