0 B12R2.252 O=C(O)C1=CC2=C(C=CO2)N1 7894AE [0,0,0,0,0,0|2,0,0]=2 1 B12R2.252 O=C(O)C1=CC2=C(C=CS2)S1 8868AA [0,0,0,0,0,0|2,0,0]=2 2 B12R2.252 O=C(O)C1=CC2=C(CCC2)S1 5340AB [0,0,0,0,0,0|2,0,2]=4 3 B12R2.252 O=C(O)C1=CN2NC=CC2=N1 5357AC [0,0,0,0,0,0|3,0,1]=4 4 B13R2.400 CC1=CC2=C(C=C(C(=O)O)N2)O1 V7834 [0,1,0,0,0,0|2,0,0]=3 5 B13R2.400 O=C(O)C1=CC2=C(C=C(Cl)S2)N1 3839AB [0,1,0,0,0,0|2,0,0]=3 6 B13R2.531 COC(=O)C1=CC2=C(N1)OC=C2 0320AB [0,1,0,0,0,0|0,1,0]=2 7 B13R2.531 COC(=O)C1=CC2=C(N1)SC=C2 Y7192 [0,1,0,0,0,0|0,0,0]=1 8 B13R2.2334 CN1C(C(=O)O)=CC2=C1C=CO2 Y7172 [0,1,0,0,0,0|2,0,0]=3 9 B11R1.35 NC(CC1=COC=C1)C(=O)O 4688AB [0,0,1,0,0,0|0,1,2]=4 10 B11R1.35 NC(CC1=CSC=C1)C(=O)O 4687AB [0,0,1,0,0,0|0,0,2]=3 11 B11R1.35 N[C@@H](CC1=CSC=C1)C(=O)O Q850 [0,0,1,0,0,0|0,0,2]=3 12 B11R1.35 N[C@H](CC1=CSC=C1)C(=O)O 7655AA [0,0,1,0,0,0|0,0,2]=3 13 B11R1.35 O=C(O)C(=O)NC1=NC=CS1 8166AE [0,0,1,0,0,0|2,0,0]=3 14 B11R1.90 CC1=C(\C=C\C(=O)O)SC=C1 2184AC [0,0,1,0,0,0|1,0,1]=3 15 B11R1.90 CC1=C(\C=C\C(=O)O)SC=C1 Z2093 [0,0,1,0,0,0|1,0,1]=3 16 B11R1.90 CN1C=CC=C1\C=C\C(=O)O Z2042 [0,0,1,0,0,0|3,0,0]=4 17 B13R2.430 CC(=O)C1=CC2=C(C=CN2)C=C1 2614AC [0,0,0,0,0,1|3,0,0]=4 18 B13R2.430 CC(=O)C1=CN=C2C=COC2=C1 Z8214 [0,0,0,0,0,1|2,1,0]=4 19 B13R2.430 NC(=O)C1=CC2=C(C=C1)SC=N2 2553AA [0,0,0,0,0,1|3,0,0]=4 20 B13R2.430 O=C(O)C1=CC2=C(N=CN2)N=C1 1883AB [0,0,0,0,0,1|2,0,1]=4 21 B13R2.430 O=C(O)C1=CC2=CC=CN2C=N1 W4831 [0,0,0,0,0,1|2,0,1]=4 22 B13R2.430 O=C(O)C1=CC=C2OC=CC2=C1 Y4644 [0,0,0,0,0,1|1,1,0]=3 23 B13R2.430 O=C(O)C1=CC=C2OC=NC2=C1 Z4196 [0,0,0,0,0,1|2,1,0]=4 24 B13R2.430 O=C(O)C1=CC=C2SC=CC2=C1 Y8191 [0,0,0,0,0,1|1,0,0]=2 25 B13R2.430 O=C(O)C1=CC=C2SC=NC2=C1 W7880 [0,0,0,0,0,1|2,0,0]=3 26 B13R2.430 O=C(O)C1=CN=C2C=COC2=C1 Z8614 [0,0,0,0,0,1|1,1,0]=3 27 B13R2.430 O=C(O)C1=NC2=C(C=C1)N=CN2 0517AA [0,0,0,0,0,1|2,0,1]=4 28 B13R2.430 O=[N+]([O-])C1=CC=C2SC=CC2=C1 Y9213 [0,0,0,0,0,1|2,0,1]=4 29 B13R2.430 OB(O)C1=CC=C2SC=CC2=C1 V7944 [0,0,0,0,0,1|2,0,1]=4 30 B13R2.435 CC(=O)C1=NC2=CC=CC=C2N1 S727 [0,0,0,0,0,1|3,0,0]=4 31 B13R2.435 NC(=O)C1=CC2=CC=CC=C2S1 7065AE [0,0,0,0,0,1|3,0,0]=4 32 B13R2.435 O=C(O)C1=CC2=C(C=CC=C2)C1 5744AB [0,0,0,0,0,1|2,0,0]=3 33 B13R2.435 O=C(O)C1=CC2=C(C=CC=N2)S1 1053AE [0,0,0,0,0,1|2,0,0]=3 34 B13R2.435 O=C(O)C1=CC2=C(C=NC=C2)O1 8940AC [0,0,0,0,0,1|2,0,0]=3 35 B13R2.435 O=C(O)C1=CC2=C(CCCC2)N1 3644AD [0,0,0,0,0,1|1,0,2]=4 36 B13R2.435 O=C(O)C1=CN2C=CC=CC2=N1 4148AJ [0,0,0,0,0,1|2,0,1]=4 37 B13R2.435 O=C(O)C1=NC2=C(C=CN=C2)N1 9033AF [0,0,0,0,0,1|2,0,0]=3 38 B13R2.435 O=C(O)C1=NC2=CC=CC=C2S1 W5763 [0,0,0,0,0,1|2,0,1]=4 39 B10R1.66 O=C(O)CNC1=CSC=C1 Z5612 [1,0,1,0,0,0|1,0,1]=4 40 B10R1.31 N#CC1=CNC(C(=O)O)=C1 X5552 [1,0,1,0,0,0|1,0,1]=4 41 B10R1.58 O=C(O)C1=CC(Br)=C(Br)N1 1031AE [1,0,1,0,0,0|2,0,0]=4 42 B12R1.359 CCC(=O)C1=CNC(C(=O)O)=C1 8799AC [0,1,1,0,0,0|1,0,1]=4 43 B14R2.601 CC1=CC2=C(C=CC(C(=O)O)=C2)N1 2113AL [0,1,0,0,0,1|2,0,0]=4 44 B14R2.601 CC1=CC2=CC=C(C(=O)O)C=C2N1 1365AC [0,1,0,0,0,1|2,0,0]=4 45 B14R2.601 O=C1NC2=CC=C(C(=O)O)C=C2S1 Y4897 [0,1,0,0,0,1|2,0,0]=4 46 B14R2.624 O=C(O)C1=C(Cl)C=C2C=CNC2=N1 Z8818 [0,1,0,0,0,1|1,0,1]=4 47 B14R2.624 O=C(O)C1=C(F)C=C2C=CNC2=N1 3057AD [0,1,0,0,0,1|1,0,1]=4 48 B14R2.966 COC(=O)C1=CC2=C(C=C1)OC=C2 1746AA [0,1,0,0,0,1|1,1,0]=4 49 B14R2.966 COC(=O)C1=CC2=C(C=CO2)C=C1 8743AB [0,1,0,0,0,1|1,1,0]=4 50 B14R2.966 COC(=O)C1=CC2=C(C=N1)NC=C2 Z4173 [0,1,0,0,0,1|1,0,1]=4 51 B14R2.966 COC(=O)C1=CC=C2N=CSC2=C1 1479AC [0,1,0,0,0,1|2,0,0]=4 52 B14R2.5719 CC1=CNC2=C1C=CC(C(=O)O)=C2 Y8156 [0,1,0,0,0,1|2,0,0]=4 53 B14R2.5719 CN1C=CC2=CC(C(=O)O)=CN=C21 5851AC [0,1,0,0,0,1|1,0,1]=4 54 B14R2.5998 O=C(O)C1=CC=C2C=CNC2=C1F 5131AC [0,1,0,0,0,1|2,0,0]=4 55 B14R2.8824 O=C(O)C1=CC2=C(C=CN2)C(O)=C1 5603AB [0,1,0,0,0,1|2,0,0]=4 56 B14R2.24358 CC1=CNC2=C1C=C(C(=O)O)C=C2 Y9555 [0,1,0,0,0,1|2,0,0]=4 57 B14R2.24358 CN1C=CC2=C1C=C(C(=O)O)C=C2 Y8158 [0,1,0,0,0,1|2,0,0]=4 58 B14R2.450 CC1=C(C(=O)O)NC2=CC=CC=C21 8267AC [0,1,0,0,0,1|1,0,0]=3 59 B14R2.450 CN1C2=CC=CC=C2N=C1C(=O)O Z4393 [0,1,0,0,0,1|2,0,0]=4 60 B14R2.450 NC1=C(C(=O)O)SC2=C1C=NC=N2 6327AJ [0,1,0,0,0,1|2,0,0]=4 61 B14R2.450 O=C(O)C1=C(Cl)C2=CC=CN=C2S1 5982AC [0,1,0,0,0,1|2,0,0]=4 62 B14R2.450 O=C(O)C1=C(I)C2=CC=CC=C2N1 5377AD [0,1,0,0,0,1|1,0,0]=3 63 B14R2.972 COC(=O)C1=CC2=C(C=CC=N2)N1 6900AJ [0,1,0,0,0,1|1,0,0]=3 64 B14R2.972 COC(=O)C1=CC2=C(C=NC=C2)S1 3719AC [0,1,0,0,0,1|2,0,0]=4 65 B14R2.972 COC(=O)C1=CC2=CC=CN=C2N1 Y5411 [0,1,0,0,0,1|1,0,0]=3 66 B14R2.972 COC(=O)C1=CC2=CC=NC=C2N1 6857AB [0,1,0,0,0,1|1,0,0]=3 67 B14R2.4529 CC1=CC2=C(C=C1)C=C(C(=O)O)N2 W3994 [0,1,0,0,0,1|1,0,0]=3 68 B14R2.4529 CC1=CC2=C(C=C1)OC(C(=O)O)=C2 0613AA [0,1,0,0,0,1|2,0,0]=4 69 B14R2.4529 CC1=CC=C2C=C(C(=O)O)OC2=C1 4503AE [0,1,0,0,0,1|2,0,0]=4 70 B14R2.4529 NC(=O)C1=CC2=CC=C(Br)C=C2N1 2286AF [0,1,0,0,0,1|2,0,0]=4 71 B14R2.4529 NC1=CC2=C(C=C1)SC(C(=O)O)=C2 4627AF [0,1,0,0,0,1|2,0,0]=4 72 B14R2.4529 NC1=CC=C2OC(C(=O)O)=CC2=C1 W6248 [0,1,0,0,0,1|2,0,0]=4 73 B14R2.4529 O=C(O)C1=CC2=C(C=C(Br)C=C2)O1 6058AB [0,1,0,0,0,1|2,0,0]=4 74 B14R2.4529 O=C(O)C1=CC2=C(C=C(Cl)C=C2)O1 Y1508 [0,1,0,0,0,1|2,0,0]=4 75 B14R2.4529 O=C(O)C1=CC2=C(C=C(Cl)N=C2)N1 W8522 [0,1,0,0,0,1|1,0,0]=3 76 B14R2.4529 O=C(O)C1=CC2=C(C=C(F)C=C2)S1 6955AA [0,1,0,0,0,1|2,0,0]=4 77 B14R2.4529 O=C(O)C1=CC2=C(C=C(O)C=C2)O1 3892AB [0,1,0,0,0,1|2,0,0]=4 78 B14R2.4529 O=C(O)C1=CC2=C(C=CC(Cl)=C2)S1 6607AA [0,1,0,0,0,1|2,0,0]=4 79 B14R2.4529 O=C(O)C1=CC2=C(C=NC(Br)=C2)N1 W8527 [0,1,0,0,0,1|1,0,0]=3 80 B14R2.4529 O=C(O)C1=CC2=CC(Br)=CN=C2N1 4229AA [0,1,0,0,0,1|1,0,0]=3 81 B14R2.4529 O=C(O)C1=CC2=CC(F)=CN=C2N1 5556AC [0,1,0,0,0,1|1,0,0]=3 82 B14R2.4529 O=C(O)C1=CC2=NC(Cl)=CC=C2N1 2495AC [0,1,0,0,0,1|1,0,0]=3 83 B14R2.4529 O=C(O)C1=NC2=C(C=CC(Cl)=C2)N1 9355AF [0,1,0,0,0,1|2,0,0]=4 84 B14R2.4529 O=C(O)C1=NC2=CC(F)=CC=C2N1 Y5598 [0,1,0,0,0,1|2,0,0]=4 85 B14R2.4529 O=C(O)C1=NC2=CC=C(Cl)N=C2N1 Y6673 [0,1,0,0,0,1|2,0,0]=4 86 B14R2.7969 O=C(O)C1=CC2=C(Br)C=NC=C2N1 4752AA [0,1,0,0,0,1|1,0,0]=3 87 B14R2.7969 O=C(O)C1=CC2=C(I)C=CC=C2S1 2847AJ [0,1,0,0,0,1|2,0,0]=4 88 B14R2.7969 O=C(O)C1=CC2=C(N1)C(O)=CC=C2 H127 [0,1,0,0,0,1|1,0,0]=3 89 B14R2.7969 O=C(O)C1=CC2=C(N=CN=C2Cl)N1 X8568 [0,1,0,0,0,1|1,0,0]=3 90 B14R2.839 CCOC(=O)C1=CN2C=CSC2=N1 W7636 [0,2,0,0,0,0|1,0,1]=4 91 B14R2.10637 COC(=O)C1=CC2=C(N1)C(Br)=CS2 X8942 [0,2,0,0,0,0|2,0,0]=4 92 B10R1.23 CC(C(=O)O)C1=CC=CS1 7991AB [0,0,1,0,1,0|0,0,2]=4 93 B10R1.23 NC(C(=O)O)C1=COC=C1 X3278 [0,0,1,0,1,0|0,1,1]=4 94 B10R1.23 N[C@H](C(=O)O)C1=CC=CS1 Z5876 [0,0,1,0,1,0|1,0,1]=4 95 B12R1.43 O=C(O)C(=O)NC1=CC=CC=C1 4343AE [0,0,1,0,0,1|2,0,0]=4 96 B12R1.260 N[C@@H](CC(=O)O)CC1=CSC=C1 4352AH [0,0,1,0,0,1|0,0,2]=4 97 B12R1.260 N[C@H](CC(=O)O)CC1=CSC=C1 4423AH [0,0,1,0,0,1|0,0,2]=4 98 B12R1.125 NC1=C(\C=C\C(=O)O)C=CC=N1 2200AL [0,0,1,0,0,1|1,0,0]=3 99 B12R1.125 NC1=C(\C=C\C(=O)O)C=NC=C1 2079AC [0,0,1,0,0,1|1,0,0]=3 100 B12R1.226 CC1=CC(\C=C\C(=O)O)=CC=C1 Z3568 [0,0,1,0,0,1|2,0,0]=4 101 B12R1.226 NC1=CC=CC(\C=C\C(=O)O)=C1 3449AD [0,0,1,0,0,1|1,0,0]=3 102 B12R1.226 O=C(O)\C=C\C1=CC=CC(I)=C1 W6157 [0,0,1,0,0,1|2,0,0]=4 103 B12R2.32 O=CC1=CC2=C(C=CC=C2)N1 Y8104 [1,0,0,0,0,1|1,0,0]=3 104 B12R2.32 O=CC1=CC2=CC=CN=C2S1 Y9351 [1,0,0,0,0,1|2,0,0]=4 105 B12R2.32 O=CC1=CC2=NC=CC=C2N1 8910AA [1,0,0,0,0,1|1,0,0]=3 106 B12R2.32 OCC1=CC2=CC=NC=C2N1 8332AH [1,0,0,0,0,1|1,0,1]=4 107 B12R2.44 O=CC1=CC2=C(C=N1)OC=C2 W6444 [1,0,0,0,0,1|0,1,1]=4 108 B12R2.44 O=CC1=CC=C2C=CNC2=N1 Z5302 [1,0,0,0,0,1|1,0,1]=4 109 B12R2.44 O=CC1=CC=C2SC=CC2=C1 Y6790 [1,0,0,0,0,1|1,0,0]=3 110 B12R2.44 O=CC1=CN=C2C=CNC2=C1 Z6439 [1,0,0,0,0,1|2,0,0]=4 111 B12R2.44 O=CC1=CN=C2C=COC2=C1 V4521 [1,0,0,0,0,1|1,1,0]=4 112 B12R2.44 O=CC1=CN=C2NC=CC2=C1 Y5573 [1,0,0,0,0,1|1,0,1]=4 113 B12R2.44 O=CC1=NC=C2NC=CC2=C1 5571AA [1,0,0,0,0,1|1,0,1]=4 114 B12R2.44 OCC1=CC=C2SC=CC2=C1 Y8181 [1,0,0,0,0,1|1,0,1]=4 115 B14R2.781 O=C(O)C1=CC2=C(C=CC=C2)OC1 Y8342 [0,0,0,0,0,2|2,0,0]=4 116 B14R2.781 O=C(O)C1=CC2=CC=NC=C2N=C1 9649AH [0,0,0,0,0,2|1,0,1]=4 117 B14R2.781 O=C(O)C1=CC2=CN=CN=C2C=C1 0413AC [0,0,0,0,0,2|2,0,0]=4 118 B14R2.781 O=C(O)C1=CC2=NC=CC=C2N=C1 V8914 [0,0,0,0,0,2|1,0,1]=4 119 B14R2.781 O=C(O)C1=CC=C2OCC=CC2=C1 7461AB [0,0,0,0,0,2|1,1,0]=4 120 B14R2.781 O=C(O)C1=CN=C2C=CN=CC2=C1 7452AC [0,0,0,0,0,2|1,0,1]=4 121 B14R2.781 O=C(O)C1=CN=C2N=CC=CC2=C1 1079AA [0,0,0,0,0,2|1,0,1]=4 122 B14R2.781 O=C(O)C1=CN=C2N=CC=CC2=N1 Y4679 [0,0,0,0,0,2|1,0,1]=4 123 B14R2.781 O=C(O)C1=CN=C2N=CC=NC2=C1 2280AF [0,0,0,0,0,2|1,0,1]=4 124 B14R2.781 O=C(O)C1=NC2=C(C=C1)N=CC=C2 4300AE [0,0,0,0,0,2|1,0,1]=4 125 B14R2.770 O=C(O)CCC1=CN2C=CSC2=N1 X9283 [0,0,0,0,0,2|1,0,1]=4