0 B12R1.252 CC(=O)CCCC1=CC=CC=C1 23541 [0,0,0,0,0,0|1,0,0]=1 1 B12R1.252 CC(=O)COCC1=CC=CC=C1 16411 [0,0,0,0,0,0|2,0,0]=2 2 B12R1.252 CC(=O)NCCC1=CC=CC=C1 18566 [0,0,0,0,0,0|2,0,0]=2 3 B12R1.252 NC(=O)NOCC1=CC=CC=C1 19804 [0,0,0,0,0,0|3,0,0]=3 4 B12R1.252 O=C(Cl)COCC1=CC=CC=C1 14437 [0,0,0,0,0,0|2,0,0]=2 5 B12R1.252 O=C(O)CCSC1=CC=CC=C1 19766 [0,0,0,0,0,0|1,0,0]=1 6 B12R1.252 O=C(O)CNCC1=CC=CC=C1 23196 [0,0,0,0,0,0|1,0,0]=1 7 B12R1.252 O=C(O)COCC1=CC=CC=C1 28933 [0,0,0,0,0,0|1,0,0]=1 8 B12R1.252 O=C(O)CSCC1=CC=CC=C1 25337 [0,0,0,0,0,0|1,0,0]=1 9 B11R1.28 BrCCCOC1=CC=CC=C1 3826 [1,0,0,0,0,0|2,0,1]=4 10 B11R1.28 CCCCCC1=CC=CC=C1 16788 [1,0,0,0,0,0|1,0,1]=3 11 B11R1.28 CCCCOC1=CC=CC=C1 12529 [1,0,0,0,0,0|2,0,1]=4 12 B11R1.28 N#CCCNC1=CC=CC=C1 2335 [1,0,0,0,0,0|2,0,1]=4 13 B11R1.28 N#CCNCC1=CC=CC=C1 27728 [1,0,0,0,0,0|2,0,1]=4 14 B11R1.28 O=C=NCCC1=CC=CC=C1 12396 [1,0,0,0,0,0|1,0,1]=3 15 B11R1.28 OCCCCC1=CC=CC=C1 3100 [1,0,0,0,0,0|0,0,1]=2 16 B11R1.28 OCCCCC1=CC=NC=C1 19155 [1,0,0,0,0,0|1,0,1]=3 17 B11R1.28 OCCNCC1=CC=CC=C1 12960 [1,0,0,0,0,0|1,0,1]=3 18 B11R1.28 OCCOCC1=CC=CC=C1 1939 [1,0,0,0,0,0|1,0,1]=3 19 B11R1.28 OCCSCC1=CC=CC=C1 10801 [1,0,0,0,0,0|1,0,1]=3 20 B13R1.45 CC(O)CCC(=O)C1=CC=CC=C1 14040 [0,1,0,0,0,0|1,0,2]=4 21 B13R1.45 O=C(O)CCC(=O)C1=CC=CC=C1 28194 [0,1,0,0,0,0|0,0,1]=2 22 B13R1.45 O=C(O)CNC(=O)C1=CC=CC=C1 14914 [0,1,0,0,0,0|1,0,1]=3 23 B13R1.45 O=C(O)CSC(=S)C1=CC=CC=C1 15341 [0,1,0,0,0,0|1,0,1]=3 24 B13R1.149 CC1=CC=CC(OCCC(=O)O)=C1 19231 [0,1,0,0,0,0|1,0,0]=2 25 B13R1.149 O=C(O)CCCC1=CC(Br)=CC=C1 17542 [0,1,0,0,0,0|0,0,0]=1 26 B13R1.149 O=C(O)CCNC1=CC(F)=CC=C1 13942 [0,1,0,0,0,0|1,0,0]=2 27 B13R1.149 O=C(O)CCOC1=CC(Cl)=CC=C1 19224 [0,1,0,0,0,0|1,0,0]=2 28 B13R1.149 O=C(O)CCOC1=CC(F)=CC=C1 19219 [0,1,0,0,0,0|1,0,0]=2 29 B13R1.158 CC1=C(OCCC(=O)O)C=CC=C1 19232 [0,1,0,0,0,0|1,0,0]=2 30 B13R1.158 NC1=C(OCCC(=O)O)C=CC=C1 16177 [0,1,0,0,0,0|1,0,0]=2 31 B13R1.158 NC1=C(SCCC(=O)O)C=CC=C1 16183 [0,1,0,0,0,0|1,0,0]=2 32 B13R1.158 O=C(O)CCCC1=C(Br)C=CC=C1 16180 [0,1,0,0,0,0|0,0,0]=1 33 B13R1.158 O=C(O)CCOC1=C(Cl)C=CC=C1 19226 [0,1,0,0,0,0|1,0,0]=2 34 B13R1.158 O=C(O)CCOC1=C(F)C=CC=C1 18860 [0,1,0,0,0,0|1,0,0]=2 35 B13R1.348 CC(=O)CC(=O)CC1=CC=CC=C1 35734 [0,1,0,0,0,0|1,0,1]=3 36 B13R1.348 N[C@@H](CC(=O)O)CC1=CC=CC=C1 24324 [0,1,0,0,0,0|0,0,0]=1 37 B13R1.348 N[C@H](CC(=O)O)CC1=CC=CC=C1 13855 [0,1,0,0,0,0|0,0,0]=1 38 B13R1.348 O=C(O)CC(=O)NC1=CC=CC=C1 25817 [0,1,0,0,0,0|1,0,1]=3 39 B13R1.351 C[C@@H](OCC1=CC=CC=C1)C(=O)O 36485 [0,1,0,0,0,0|1,0,0]=2 40 B13R1.351 NC(CCC1=CC=CC=C1)B(O)O 33621 [0,1,0,0,0,0|1,0,1]=3 41 B13R1.351 NC(CCC1=CC=CC=C1)B(O)O 33622 [0,1,0,0,0,0|1,0,1]=3 42 B13R1.351 NC(CCC1=CC=CC=C1)C(=O)O 11932 [0,1,0,0,0,0|0,0,0]=1 43 B13R1.351 N[C@@H](CSC1=CC=CC=C1)C(=O)O 19031 [0,1,0,0,0,0|1,0,0]=2 44 B13R1.351 N[C@H](CCC1=CC=CC=C1)C(=O)O 11884 [0,1,0,0,0,0|0,0,0]=1 45 B13R1.351 N[C@H](CCc1ccccc1)C(=O)O 30241 [0,1,0,0,0,0|0,0,0]=1 46 B13R1.351 O=C(O)C(=O)CCC1=CC=CC=C1 18755 [0,1,0,0,0,0|0,0,1]=2 47 B13R1.351 O=C(O)[C@H](O)CCc1ccccc1 5687 [0,1,0,0,0,0|0,0,0]=1 48 B13R1.513 O=C(O)CCCC1=CC=C(Br)C=C1 16174 [0,1,0,0,0,0|0,0,0]=1 49 B13R1.718 N[C@H](CO)CSCC1=CC=CC=C1 25085 [0,1,0,0,0,0|2,0,1]=4 50 B13R1.3523 O=S(=O)(Cl)CCOC1=CC=CC=C1 5688 [0,1,0,0,0,0|2,0,1]=4 51 B13R1.3523 O=S(=O)([O-])CCC[N+]1=CC=CC=C1 21339 [0,1,0,0,0,0|2,0,1]=4 52 B13R2.10 NC1=NN(C2=CC=CC=C2)CC1 22707 [0,0,0,1,0,0|3,0,0]=4 53 B13R2.10 O=C1N[C@@H](c2ccccc2)CO1 6076 [0,0,0,1,0,0|2,0,0]=3 54 B13R2.10 O=C1N[C@H](c2ccccc2)CO1 6077 [0,0,0,1,0,0|2,0,0]=3 55 B13R2.31 OC1CN(CC2=CC=CC=C2)C1 21322 [0,0,0,1,0,0|2,0,1]=4 56 B13R2.72 CC(=O)N1CCC2=CC=CC=C21 7307 [0,0,0,1,0,0|2,0,0]=3 57 B13R2.72 O=C(O)C1=CCC2=CC=CC=C21 35527 [0,0,0,1,0,0|0,0,2]=3 58 B13R2.72 O=C(O)C1=CNC2=CC=CC=C21 1692 [0,0,0,1,0,0|1,0,2]=4 59 B13R2.72 O=C(O)C1=CSC2=C1C=CC=C2 13463 [0,0,0,1,0,0|1,0,2]=4 60 B13R2.72 O=C(O)C1=NNC2=CC=CC=C21 15666 [0,0,0,1,0,0|2,0,1]=4 61 B13R2.72 O=C(O)C1CNC2=CC=CC=C21 7283 [0,0,0,1,0,0|1,0,0]=2 62 B13R2.423 O=C(Cl)[C@@H]1C[C@H]1C2=CC=CC=C2 16222 [0,0,0,1,0,0|1,0,0]=2 63 B13R2.423 O=C(O)[C@@H]1C[C@H]1C2=CC=CC=C2 22341 [0,0,0,1,0,0|0,0,0]=1 64 B13R2.2382 C1=CC=C(COCC2CO2)C=C1 22384 [0,0,0,1,0,0|2,0,1]=4 65 B13R2.2382 c1ccc(COC[C@@H]2CO2)cc1 5855 [0,0,0,1,0,0|2,0,1]=4 66 B13R2.2382 c1ccc(COC[C@H]2CO2)cc1 5849 [0,0,0,1,0,0|2,0,1]=4 67 B11R1.91 CC(=O)COC1=CC=CC=C1 20265 [0,0,0,0,1,0|2,0,0]=3 68 B11R1.91 CC(=O)NCC1=CC=CC=C1 19722 [0,0,0,0,1,0|2,0,0]=3 69 B11R1.91 CC(=O)NCC1=CC=CN=C1 13219 [0,0,0,0,1,0|3,0,0]=4 70 B11R1.91 CC(=O)NNC1=CC=CC=C1 7620 [0,0,0,0,1,0|3,0,0]=4 71 B11R1.91 CC(=O)OCC1=CC=NC=C1 1302 [0,0,0,0,1,0|3,0,0]=4 72 B11R1.91 CC(N)CCC1=CC=CC=C1 21082 [0,0,0,0,1,0|2,0,1]=4 73 B11R1.91 C[C@H](O)COC1=CC=CC=C1 15590 [0,0,0,0,1,0|2,0,1]=4 74 B11R1.91 NC(=O)COC1=CC=CC=C1 12494 [0,0,0,0,1,0|2,0,0]=3 75 B11R1.91 NC(=O)OCC1=CC=CC=C1 12421 [0,0,0,0,1,0|2,0,0]=3 76 B11R1.91 NC(=O)\C=C\C1=CC=CC=C1 11078 [0,0,0,0,1,0|1,0,2]=4 77 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 9173 [0,0,0,0,1,0|1,0,0]=2 78 B11R1.91 O=C(Cl)COC1=CC=CC=C1 30326 [0,0,0,0,1,0|2,0,0]=3 79 B11R1.91 O=C(Cl)OCC1=CC=CC=C1 12079 [0,0,0,0,1,0|2,0,0]=3 80 B11R1.91 O=C(Cl)\C=C\C1=CC=CC=C1 25891 [0,0,0,0,1,0|1,0,2]=4 81 B11R1.91 O=C(Cl)\C=C\C1=CC=CC=C1 36191 [0,0,0,0,1,0|1,0,2]=4 82 B11R1.91 O=C(O)C#CC1=CC=CC=C1 13737 [0,0,0,0,1,0|0,0,2]=3 83 B11R1.91 O=C(O)CCC1=CC=CC=C1 8185 [0,0,0,0,1,0|0,0,0]=1 84 B11R1.91 O=C(O)CCC1=CC=CN=C1 8701 [0,0,0,0,1,0|1,0,0]=2 85 B11R1.91 O=C(O)COC1=CC=NC=C1 34778 [0,0,0,0,1,0|2,0,0]=3 86 B11R1.91 O=C(O)COC1=NC=CC=C1 18115 [0,0,0,0,1,0|2,0,0]=3 87 B11R1.91 O=C(O)\C=C\C1=CC=CC=C1 13612 [0,0,0,0,1,0|0,0,2]=3 88 B11R1.91 O=C(O)\C=C\C1=CC=CN=C1 16731 [0,0,0,0,1,0|1,0,2]=4 89 B11R1.91 O=C(O)\C=C\C1=CC=CN=C1 3816 [0,0,0,0,1,0|1,0,2]=4 90 B11R1.91 O=C(O)\C=C\C1=CC=NC=C1 9807 [0,0,0,0,1,0|1,0,2]=4 91 B11R1.91 O=C([O-])\C=C\C1=CC=CC=C1 8142 [0,0,0,0,1,0|0,0,3]=4 92 B11R1.91 O=[N+]([O-])CCC1=CC=CC=C1 36133 [0,0,0,0,1,0|1,0,1]=3 93 B11R1.91 OB(O)CCc1ccccc1 14049 [0,0,0,0,1,0|1,0,1]=3 94 B11R1.172 O=C(O)CCCC1=CC=CS1 34947 [0,0,0,0,1,0|1,0,0]=2 95 B13R1.337 O=C(O)CCOCC1=CC=CC=C1 34454 [0,0,0,0,0,1|0,0,0]=1 96 B13R1.337 O=C(O)CCSCC1=CC=CC=C1 12833 [0,0,0,0,0,1|0,0,0]=1 97 B13R1.337 O=C(O)\C=C\C=C\C1=CC=CC=C1 26316 [0,0,0,0,0,1|0,0,3]=4 98 B10R1.17 BrCCCC1=CC=CC=C1 3832 [2,0,0,0,0,0|1,0,0]=3 99 B10R1.17 BrCCOC1=CC=CC=C1 3152 [2,0,0,0,0,0|2,0,0]=4 100 B10R1.17 C=CCOC1=CC=CC=C1 29359 [2,0,0,0,0,0|1,0,1]=4 101 B10R1.17 C=COCC1=CC=CC=C1 36172 [2,0,0,0,0,0|1,0,1]=4 102 B10R1.17 CCCCC1=CC=CC=C1 13571 [2,0,0,0,0,0|0,0,1]=3 103 B10R1.17 ClCCOC1=CC=CC=C1 3167 [2,0,0,0,0,0|2,0,0]=4 104 B10R1.17 ClCCSC1=CC=CC=C1 36163 [2,0,0,0,0,0|2,0,0]=4 105 B10R1.17 ClCOCC1=CC=CC=C1 7566 [2,0,0,0,0,0|2,0,0]=4 106 B10R1.17 NCCCC1=CC=CN=C1 23791 [2,0,0,0,0,0|2,0,0]=4 107 B10R1.17 NCCOC1=CC=CC=C1 14773 [2,0,0,0,0,0|2,0,0]=4 108 B10R1.17 NCCOC1=CC=CC=C1 15299 [2,0,0,0,0,0|2,0,0]=4 109 B10R1.17 NNCCC1=CC=CC=C1 16246 [2,0,0,0,0,0|2,0,0]=4 110 B10R1.17 O=C\C=C\C1=CC=CC=C1 24958 [2,0,0,0,0,0|0,0,2]=4 111 B10R1.17 OCC#CC1=CC=CC=C1 13580 [2,0,0,0,0,0|0,0,2]=4 112 B10R1.17 OCCCC1=CC=CC=C1 15023 [2,0,0,0,0,0|0,0,0]=2 113 B10R1.17 OCCCC1=CC=CN=C1 13083 [2,0,0,0,0,0|1,0,0]=3 114 B10R1.17 OCCCC1=CC=NC=C1 13084 [2,0,0,0,0,0|1,0,0]=3 115 B10R1.17 OCCCC1=NC=CC=C1 13082 [2,0,0,0,0,0|1,0,0]=3 116 B10R1.17 OCCSC1=CC=CC=C1 10784 [2,0,0,0,0,0|1,0,0]=3 117 B12R1.1 CCCCCC1=CC=C(N)C=C1 20586 [1,1,0,0,0,0|1,0,1]=4 118 B12R1.1 CCCCCc1ccc(Br)cc1 10634 [1,1,0,0,0,0|1,0,1]=4 119 B12R1.8 C=CCCNCC1=CC=CC=C1 14561 [1,1,0,0,0,0|1,0,0]=3 120 B12R1.8 ClCCCCOC1=CC=CC=C1 13164 [1,1,0,0,0,0|1,0,1]=4 121 B12R1.8 NCCCCCC1=CC=CC=C1 12508 [1,1,0,0,0,0|1,0,1]=4 122 B12R1.8 O=CCCOCC1=CC=CC=C1 29295 [1,1,0,0,0,0|0,0,0]=2 123 B12R1.8 OCCCCCC1=CC=CC=C1 34219 [1,1,0,0,0,0|0,0,1]=3 124 B12R1.8 OCCCOCC1=CC=CC=C1 20097 [1,1,0,0,0,0|0,0,1]=3 125 B12R1.30 CNCCC(Cl)C1=CC=CC=C1 24609 [1,1,0,0,0,0|2,0,0]=4 126 B12R1.30 CNCCC(O)C1=CC=CC=C1 27334 [1,1,0,0,0,0|2,0,0]=4 127 B12R1.30 CNCC[C@@H](O)C1=CC=CC=C1 23266 [1,1,0,0,0,0|2,0,0]=4 128 B12R1.30 CNCC[C@H](O)C1=CC=CC=C1 23246 [1,1,0,0,0,0|2,0,0]=4 129 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 21102 [0,1,0,0,1,0|1,0,0]=3 130 B12R1.21 CC1=CC=C(\C=C\C(=O)O)C=C1 8253 [0,1,0,0,1,0|0,0,2]=4 131 B12R1.21 Cc1ccc(CCC(=O)O)cc1 3031 [0,1,0,0,1,0|0,0,0]=2 132 B12R1.21 NC1=CC=C(OCC(=O)O)C=C1 16282 [0,1,0,0,1,0|1,0,0]=3 133 B12R1.21 O=C(O)CCC1=CC=C(Br)C=C1 19769 [0,1,0,0,1,0|0,0,0]=2 134 B12R1.21 O=C(O)CCC1=CC=C(Cl)C=C1 12507 [0,1,0,0,1,0|0,0,0]=2 135 B12R1.21 O=C(O)COC1=CC=C(Cl)C=C1 20127 [0,1,0,0,1,0|1,0,0]=3 136 B12R1.21 O=C(O)\C=C\C1=CC=C(Br)C=C1 3758 [0,1,0,0,1,0|0,0,2]=4 137 B12R1.21 O=C(O)\C=C\C1=CC=C(Cl)C=C1 3630 [0,1,0,0,1,0|0,0,2]=4 138 B12R1.21 O=C(O)\C=C\C1=CC=C(F)C=C1 3491 [0,1,0,0,1,0|0,0,2]=4 139 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 24323 [0,1,0,0,1,0|0,0,2]=4 140 B12R1.21 O=C(O)\C=C\C1=CC=C(O)C=C1 8247 [0,1,0,0,1,0|0,0,2]=4 141 B12R1.43 CC(CC1=CC=CC=C1)[N+](=O)[O-] 35813 [0,1,0,0,1,0|1,0,1]=4 142 B12R1.43 CC(NC1=CC=CC=C1)C(=O)O 16952 [0,1,0,0,1,0|1,0,0]=3 143 B12R1.43 C[C@@H](NC1=NC=CC=C1)C(=O)O 5694 [0,1,0,0,1,0|2,0,0]=4 144 B12R1.43 C\C(=C/C1=CC=CC=C1)C(=O)O 8190 [0,1,0,0,1,0|0,0,2]=4 145 B12R1.43 NC(=O)C(N)CC1=CC=CC=C1 20603 [0,1,0,0,1,0|1,0,0]=3 146 B12R1.43 NC(=O)[C@@H](N)CC1=CC=CC=C1 19011 [0,1,0,0,1,0|1,0,0]=3 147 B12R1.43 NC(CC1=CC=CC=C1)B(O)O 33620 [0,1,0,0,1,0|1,0,1]=4 148 B12R1.43 NC(CC1=CC=CC=C1)C(=O)O 2375 [0,1,0,0,1,0|0,0,0]=2 149 B12R1.43 NC(CC1=CC=CN=C1)C(=O)O 21965 [0,1,0,0,1,0|1,0,0]=3 150 B12R1.43 N[C@@H](CC1=CC=CC=C1)B(O)O 33651 [0,1,0,0,1,0|1,0,1]=4 151 B12R1.43 N[C@@H](CC1=CC=CC=C1)B(O)O 33652 [0,1,0,0,1,0|1,0,1]=4 152 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O 11004 [0,1,0,0,1,0|0,0,0]=2 153 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O 18595 [0,1,0,0,1,0|0,0,0]=2 154 B12R1.43 N[C@@H](CC1=CC=CN=C1)C(=O)O 20966 [0,1,0,0,1,0|1,0,0]=3 155 B12R1.43 N[C@@H](CC1=CC=CN=C1)C(=O)O 24900 [0,1,0,0,1,0|1,0,0]=3 156 B12R1.43 N[C@@H](CC1=CC=NC=C1)C(=O)O 20967 [0,1,0,0,1,0|1,0,0]=3 157 B12R1.43 N[C@@H](CC1=NC=CC=C1)C(=O)O 5696 [0,1,0,0,1,0|1,0,0]=3 158 B12R1.43 N[C@H](CC1=CC=CC=C1)C(=O)O 10975 [0,1,0,0,1,0|0,0,0]=2 159 B12R1.43 N[C@H](CC1=CC=CN=C1)C(=O)O 15910 [0,1,0,0,1,0|1,0,0]=3 160 B12R1.43 N[C@H](CC1=CC=NC=C1)C(=O)O 29810 [0,1,0,0,1,0|1,0,0]=3 161 B12R1.43 O=C(O)[C@@H](Br)CC1=CC=CC=C1 10725 [0,1,0,0,1,0|0,0,0]=2 162 B12R1.43 O=C(O)[C@@H](O)Cc1ccccc1 6413 [0,1,0,0,1,0|0,0,0]=2 163 B12R1.43 O=C(O)[C@H](O)CC1=CC=CC=C1 6414 [0,1,0,0,1,0|0,0,0]=2 164 B12R1.107 CC(=O)NC(C)C1=CC=CC=C1 25350 [0,1,0,0,1,0|2,0,0]=4 165 B12R1.107 CC(=O)NC(C)c1ccccc1 28161 [0,1,0,0,1,0|2,0,0]=4 166 B12R1.107 CN(CC(=O)O)C1=NC=CC=C1 19303 [0,1,0,0,1,0|2,0,0]=4 167 B12R1.107 NC(CC(=O)O)C1=CC=CC=C1 13889 [0,1,0,0,1,0|0,0,0]=2 168 B12R1.107 NC(CC(=O)O)C1=CC=CN=C1 13900 [0,1,0,0,1,0|1,0,0]=3 169 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 17293 [0,1,0,0,1,0|0,0,0]=2 170 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CN=C1 15111 [0,1,0,0,1,0|1,0,0]=3 171 B12R1.107 N[C@@H](CC(=O)O)C1=CC=NC=C1 15101 [0,1,0,0,1,0|1,0,0]=3 172 B12R1.107 N[C@@H](CC(=O)O)C1=NC=CC=C1 15116 [0,1,0,0,1,0|1,0,0]=3 173 B12R1.107 N[C@@H](CC(=O)O)c1ccccc1 5926 [0,1,0,0,1,0|0,0,0]=2 174 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 14014 [0,1,0,0,1,0|0,0,0]=2 175 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 5925 [0,1,0,0,1,0|0,0,0]=2 176 B12R1.107 N[C@H](CC(=O)O)C1=CC=CN=C1 15114 [0,1,0,0,1,0|1,0,0]=3 177 B12R1.107 N[C@H](CC(=O)O)C1=CC=NC=C1 15103 [0,1,0,0,1,0|1,0,0]=3 178 B12R1.107 N[C@H](CC(=O)O)C1=NC=CC=C1 15113 [0,1,0,0,1,0|1,0,0]=3 179 B12R1.107 O=C(O)CC(O)C1=CC=CC=C1 13910 [0,1,0,0,1,0|0,0,0]=2 180 B12R1.125 CC1=C(CCC(=O)O)C=CC=C1 31589 [0,1,0,0,1,0|0,0,0]=2 181 B12R1.125 CC1=C(\C=C\C(=O)O)C=CC=C1 8211 [0,1,0,0,1,0|0,0,2]=4 182 B12R1.125 O=C(O)CCC1=C(Br)C=CC=C1 15787 [0,1,0,0,1,0|0,0,0]=2 183 B12R1.125 O=C(O)CCC1=C(Cl)C=CC=C1 19768 [0,1,0,0,1,0|0,0,0]=2 184 B12R1.125 O=C(O)CNC1=C(F)C=CC=C1 13945 [0,1,0,0,1,0|1,0,0]=3 185 B12R1.125 O=C(O)COC1=C(F)C=CC=C1 19212 [0,1,0,0,1,0|1,0,0]=3 186 B12R1.125 O=C(O)\C=C\C1=C(Br)C=CC=C1 3756 [0,1,0,0,1,0|0,0,2]=4 187 B12R1.125 O=C(O)\C=C\C1=C(Cl)C=CC=C1 3628 [0,1,0,0,1,0|0,0,2]=4 188 B12R1.125 O=C(O)\C=C\C1=C(F)C=CC=C1 3488 [0,1,0,0,1,0|0,0,2]=4 189 B12R1.125 O=C(O)\C=C\C1=C(O)C=CC=C1 8214 [0,1,0,0,1,0|0,0,2]=4 190 B12R1.226 O=C(O)CCC1=CC(Br)=CC=C1 25873 [0,1,0,0,1,0|0,0,0]=2 191 B12R1.226 O=C(O)CCC1=CC(Cl)=CC=C1 25814 [0,1,0,0,1,0|0,0,0]=2 192 B12R1.226 O=C(O)CCC1=CC(F)=CC=C1 13947 [0,1,0,0,1,0|0,0,0]=2 193 B12R1.226 O=C(O)CCC1=CC(O)=CC=C1 26050 [0,1,0,0,1,0|0,0,0]=2 194 B12R1.226 O=C(O)COC1=CC(F)=CC=C1 19211 [0,1,0,0,1,0|1,0,0]=3 195 B12R1.226 O=C(O)\C=C\C1=CC(Br)=CC=C1 3757 [0,1,0,0,1,0|0,0,2]=4 196 B12R1.226 O=C(O)\C=C\C1=CC(Cl)=CC=C1 3629 [0,1,0,0,1,0|0,0,2]=4 197 B12R1.226 O=C(O)\C=C\C1=CC(F)=CC=C1 3489 [0,1,0,0,1,0|0,0,2]=4 198 B12R1.226 O=C(O)\C=C\C1=CC(F)=CC=C1 4346 [0,1,0,0,1,0|0,0,2]=4 199 B12R1.226 O=C(O)\C=C\C1=CC(O)=CC=C1 8222 [0,1,0,0,1,0|0,0,2]=4 200 B12R1.891 O=S(=O)(Cl)CCC1=CC=CC=C1 31402 [0,1,0,0,1,0|1,0,1]=4 201 B14R1.420 O=C(O)CCCC(=O)C1=CC=CC=C1 25390 [0,1,0,0,0,1|0,0,0]=2 202 B14R1.677 O=C(O)CCCCC1=CC=C(O)C=C1 16852 [0,1,0,0,0,1|0,0,0]=2 203 B14R1.716 C=CC(=O)OCCSC1=CC=CC=C1 15343 [0,1,0,0,0,1|2,0,0]=4 204 B14R1.818 CC(=O)CC(=O)OCC1=CC=CC=C1 25653 [0,1,0,0,0,1|1,0,1]=4 205 B14R1.818 N[C@H](CCc1ccccc1)CC(=O)O 30055 [0,1,0,0,0,1|0,0,0]=2 206 B14R1.6449 NC(CCCC1=CC=CC=C1)C(=O)O 15792 [0,1,0,0,0,1|0,0,0]=2 207 B14R1.6449 N[C@@H](CCCC1=CC=CC=C1)C(=O)O 18695 [0,1,0,0,0,1|0,0,0]=2 208 B14R1.6449 N[C@@H](CSCC1=CC=CC=C1)C(=O)O 19030 [0,1,0,0,0,1|0,0,0]=2 209 B14R1.6449 N[C@@H](C\C=C\c1ccccc1)C(=O)O 29879 [0,1,0,0,0,1|0,0,1]=3 210 B14R1.6449 N[C@H](CCCc1ccccc1)C(=O)O 29921 [0,1,0,0,0,1|0,0,0]=2 211 B14R1.6449 N[C@H](COCC1=CC=CC=C1)C(=O)O 26291 [0,1,0,0,0,1|0,0,0]=2 212 B14R1.6449 N[C@H](C\C=C\c1ccccc1)C(=O)O 29880 [0,1,0,0,0,1|0,0,1]=3 213 B14R1.160 CC1=C(C(=O)NCC(=O)O)C=CC=C1 1906 [0,2,0,0,0,0|1,0,1]=4 214 B14R1.160 O=C(O)CNC(=O)C1=C(O)C=CC=C1 19001 [0,2,0,0,0,0|1,0,1]=4 215 B14R1.163 COC(=O)CCC(=O)C1=CC=CC=C1 28193 [0,2,0,0,0,0|0,0,1]=3 216 B14R1.415 O=C(NC(O)C(=O)O)C1=CC=CC=C1 13888 [0,2,0,0,0,0|1,0,1]=4 217 B14R1.678 CC1=CC=C(C(=O)CCC(=O)O)C=C1 33726 [0,2,0,0,0,0|0,0,1]=3 218 B14R1.678 NC1=CC=C(C(=O)NCC(=O)O)C=C1 34955 [0,2,0,0,0,0|1,0,1]=4 219 B14R1.678 O=C(O)CCC(=O)C1=CC=C(Br)C=C1 23490 [0,2,0,0,0,0|0,0,1]=3 220 B14R1.678 O=C(O)CCC(=O)C1=CC=C(F)C=C1 3484 [0,2,0,0,0,0|0,0,1]=3 221 B14R1.813 O=C(O)CCP(=O)(O)C1=CC=CC=C1 13728 [0,2,0,0,0,0|1,0,0]=3 222 B14R1.76 COC1=CC=CC(OCCC(=O)O)=C1 19221 [0,2,0,0,0,0|1,0,0]=3 223 B14R1.76 N#CC1=CC=CC(OCCC(=O)O)=C1 19229 [0,2,0,0,0,0|1,0,0]=3 224 B14R1.687 O=C(O)CCOC1=CC(F)=C(F)C=C1 12498 [0,2,0,0,0,0|1,0,0]=3 225 B14R1.5978 Cc1cccc(C[C@@H](N)CC(=O)O)c1 30095 [0,2,0,0,0,0|0,0,0]=2 226 B14R1.5978 Cc1cccc(C[C@H](N)CC(=O)O)c1 30139 [0,2,0,0,0,0|0,0,0]=2 227 B14R1.5978 N[C@@H](CC(=O)O)Cc1cccc(Cl)c1 30088 [0,2,0,0,0,0|0,0,0]=2 228 B14R1.5978 N[C@@H](CC(=O)O)Cc1cccc(F)c1 30052 [0,2,0,0,0,0|0,0,0]=2 229 B14R1.5978 N[C@H](CC(=O)O)Cc1cccc(Cl)c1 30169 [0,2,0,0,0,0|0,0,0]=2 230 B14R1.5978 N[C@H](CC(=O)O)Cc1cccc(F)c1 30155 [0,2,0,0,0,0|0,0,0]=2 231 B14R1.96 COC1=C(OCCC(=O)O)C=CC=C1 19222 [0,2,0,0,0,0|1,0,0]=3 232 B14R1.96 N#CC1=C(OCCC(=O)O)C=CC=C1 19230 [0,2,0,0,0,0|1,0,0]=3 233 B14R1.161 N[C@@H](CCC1=C(O)C=CC=C1)C(=O)O 34592 [0,2,0,0,0,0|0,0,0]=2 234 B14R1.337 CC1=C(C[C@@H](N)CC(=O)O)C=CC=C1 30060 [0,2,0,0,0,0|0,0,0]=2 235 B14R1.337 Cc1ccccc1C[C@H](N)CC(=O)O 30163 [0,2,0,0,0,0|0,0,0]=2 236 B14R1.337 N[C@@H](CC(=O)O)Cc1ccccc1Cl 30110 [0,2,0,0,0,0|0,0,0]=2 237 B14R1.337 N[C@H](CC(=O)O)Cc1ccccc1Cl 30082 [0,2,0,0,0,0|0,0,0]=2 238 B14R1.337 N[C@H](CC(=O)O)Cc1ccccc1F 30170 [0,2,0,0,0,0|0,0,0]=2 239 B14R1.425 NC(CC1=CC=CC=C1)C(O)C(=O)O 45003 [0,2,0,0,0,0|0,0,0]=2 240 B14R1.425 N[C@H](CC1=CC=CC=C1)[C@H](O)C(=O)O 36168 [0,2,0,0,0,0|0,0,0]=2 241 B14R1.698 CC1=CC=C(C[C@H](N)CC(=O)O)C=C1 30152 [0,2,0,0,0,0|0,0,0]=2 242 B14R1.698 Cc1ccc(C[C@@H](N)CC(=O)O)cc1 30064 [0,2,0,0,0,0|0,0,0]=2 243 B14R1.698 N[C@@H](CC(=O)O)Cc1ccc(Cl)cc1 30106 [0,2,0,0,0,0|0,0,0]=2 244 B14R1.698 N[C@@H](CC(=O)O)Cc1ccc(I)cc1 30077 [0,2,0,0,0,0|0,0,0]=2 245 B14R1.698 N[C@H](CC(=O)O)CC1=CC=C(Cl)C=C1 30153 [0,2,0,0,0,0|0,0,0]=2 246 B14R1.698 N[C@H](CC(=O)O)Cc1ccc(Br)cc1 30165 [0,2,0,0,0,0|0,0,0]=2 247 B14R1.698 N[C@H](CC(=O)O)Cc1ccc(F)cc1 30147 [0,2,0,0,0,0|0,0,0]=2 248 B14R1.698 N[C@H](CC(=O)O)Cc1ccc(I)cc1 30128 [0,2,0,0,0,0|0,0,0]=2 249 B14R1.698 N[C@H](CC(=O)O)Cc1ccc(O)cc1 30126 [0,2,0,0,0,0|0,0,0]=2 250 B14R1.743 COC(=O)CC(N)CC1=CC=CC=C1 25420 [0,2,0,0,0,0|0,0,0]=2 251 B14R1.4 COC1=CC=C(CCCC(=O)O)C=C1 15207 [0,2,0,0,0,0|0,0,0]=2 252 B14R1.4 COC1=CC=C(CCCC(N)=O)C=C1 29039 [0,2,0,0,0,0|1,0,0]=3 253 B14R1.4 COC1=CC=C(OCCC(=O)O)C=C1 19220 [0,2,0,0,0,0|1,0,0]=3 254 B14R1.4 CSC1=CC=C(OCCC(=O)O)C=C1 19236 [0,2,0,0,0,0|1,0,0]=3 255 B14R1.4 N#CC1=CC=C(OCCC(=O)O)C=C1 19227 [0,2,0,0,0,0|1,0,0]=3 256 B14R1.13 COC(=O)CCCC1=CC=C(N)C=C1 31807 [0,2,0,0,0,0|0,0,0]=2 257 B14R1.13 COC(=O)CCCC1=CC=C(N)C=C1 31821 [0,2,0,0,0,0|0,0,0]=2 258 B14R1.520 CCOC(=O)CCNC1=NC=CC=C1 18107 [0,2,0,0,0,0|2,0,0]=4 259 B14R1.520 CCOC(=O)CNCC1=CC=CC=C1 10952 [0,2,0,0,0,0|1,0,0]=3 260 B12R2.2 C1=CC=C(C2CCNC2)C=C1 22374 [1,0,0,1,0,0|2,0,0]=4 261 B12R2.2 C1=CC=C(C2CCNC2)C=C1 30375 [1,0,0,1,0,0|2,0,0]=4 262 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 15596 [1,0,0,1,0,0|1,0,1]=4 263 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 23243 [1,0,0,1,0,0|1,0,1]=4 264 B12R2.2 C1=CC=C([C@H]2CCCN2)C=C1 15595 [1,0,0,1,0,0|1,0,1]=4 265 B12R2.2 C1=CC=C([C@H]2CCCN2)C=C1 23242 [1,0,0,1,0,0|1,0,1]=4 266 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 18577 [1,0,0,1,0,0|2,0,0]=4 267 B12R2.27 OC[C@@H]1O[C@H]1C2=CC=CC=C2 11278 [1,0,0,1,0,0|1,0,1]=4 268 B12R2.27 OC[C@H]1O[C@@H]1C2=CC=CC=C2 11277 [1,0,0,1,0,0|1,0,1]=4 269 B12R2.1081 NC1CCCC2=CC=CC=C21 14041 [1,0,0,1,0,0|1,0,1]=4 270 B12R2.1081 N[C@@H]1CCCC2=CC=CC=C21 13011 [1,0,0,1,0,0|1,0,1]=4 271 B12R2.1081 N[C@H]1CCCc2ccccc21 11534 [1,0,0,1,0,0|1,0,1]=4 272 B12R2.1081 O=C1CCCC2=C1C=CC=N2 22315 [1,0,0,1,0,0|1,0,0]=3 273 B12R2.1081 O=C1CCCC2=C1C=CN=C2 24238 [1,0,0,1,0,0|1,0,0]=3 274 B12R2.1081 O=C1CCCC2=C1N=CC=C2 14090 [1,0,0,1,0,0|1,0,0]=3 275 B12R2.1081 O=C1CCCC2=CC=CC=C12 13786 [1,0,0,1,0,0|0,0,0]=2 276 B12R2.1081 O=C1CCNC2=CC=CC=C12 21010 [1,0,0,1,0,0|1,0,0]=3 277 B12R2.1081 O=C1CCNC2=NC=CC=C12 16493 [1,0,0,1,0,0|2,0,0]=4 278 B12R2.1081 O=C1CCOC2=CC=CC=C12 9708 [1,0,0,1,0,0|1,0,0]=3 279 B12R2.1081 O=C1CCOC2=CC=CN=C12 19245 [1,0,0,1,0,0|2,0,0]=4 280 B12R2.1081 O=C1OCCC2=CC=CC=C12 25692 [1,0,0,1,0,0|1,0,0]=3 281 B12R2.1081 OC1CCCC2=C1N=CC=C2 17102 [1,0,0,1,0,0|1,0,1]=4 282 B12R2.1081 OC1CCNC2=CC=CC=C21 31803 [1,0,0,1,0,0|1,0,1]=4 283 B12R2.2057 C1=CC=C(OC[C@@H]2CO2)C=C1 14082 [1,0,0,1,0,0|1,0,1]=4 284 B12R2.2057 C1=CC=C(OC[C@H]2CO2)C=C1 14080 [1,0,0,1,0,0|1,0,1]=4 285 B12R2.24 O=C1C=CC2=CC=CC=C2O1 21620 [0,0,0,1,1,0|0,0,2]=4 286 B12R2.24 O=C1CC2=CC=CC=C2CO1 22155 [0,0,0,1,1,0|2,0,0]=4 287 B12R2.24 O=C1CCC2=CC=CC=C2C1 17934 [0,0,0,1,1,0|1,0,0]=3 288 B12R2.24 O=C1COC2=C(C=CC=C2)N1 18791 [0,0,0,1,1,0|2,0,0]=4 289 B12R2.24 O=C1COC2=CC=CC=C2C1 9704 [0,0,0,1,1,0|2,0,0]=4 290 B14R2.2 O=C(O)CC1=CNC2=CC=CC=C12 2269 [0,0,0,1,0,1|0,0,2]=4 291 B14R2.2 O=C(O)CC1=COC2=C1C=CC=C2 7012 [0,0,0,1,0,1|0,0,2]=4 292 B14R2.2 O=C(O)CC1=NNC2=CC=CC=C21 11857 [0,0,0,1,0,1|1,0,1]=4 293 B14R2.2 O=C(O)CC1=NOC2=C1C=CC=C2 8653 [0,0,0,1,0,1|1,0,1]=4 294 B14R2.2 O=C(O)CC1CNC2=CC=CC=C21 17760 [0,0,0,1,0,1|0,0,0]=2 295 B14R2.2 O=C(O)CN1C=CC2=CC=CC=C21 20663 [0,0,0,1,0,1|0,0,2]=4 296 B14R2.2 O=C(O)CN1C=NC2=C1C=CC=C2 22687 [0,0,0,1,0,1|1,0,1]=4 297 B14R2.19 O=C1CCN(CC2=CC=CC=C2)C1 10007 [0,0,0,1,0,1|1,0,0]=3 298 B14R2.19 O=C1N[C@@H](CC2=CC=CC=C2)CO1 6915 [0,0,0,1,0,1|1,0,0]=3 299 B14R2.19 O=C1N[C@H](CC2=CC=CC=C2)CO1 6916 [0,0,0,1,0,1|1,0,0]=3 300 B14R2.19 OC1CCN(CC2=CC=CC=C2)C1 23373 [0,0,0,1,0,1|1,0,1]=4 301 B14R2.19 O[C@@H]1CCN(Cc2ccccc2)C1 13096 [0,0,0,1,0,1|1,0,1]=4 302 B14R2.19 O[C@H]1CCN(Cc2ccccc2)C1 13097 [0,0,0,1,0,1|1,0,1]=4 303 B14R2.19 S=C1N[C@H](CC2=CC=CC=C2)CS1 35899 [0,0,0,1,0,1|1,1,0]=4 304 B14R2.21 O=C1CCOC(C2=CC=CC=C2)C1 16023 [0,0,0,1,0,1|1,0,0]=3 305 B14R2.436 O=C1CC(OCC2=CC=CC=C2)C1 25395 [0,0,0,1,0,1|1,0,0]=3 306 B14R2.31359 O=C(O)[C@@H]1CCCC2=CC=CC=C21 5734 [0,0,0,1,0,1|0,0,0]=2 307 B14R2.31359 O=C(O)[C@H]1CCCC2=CC=CC=C21 11869 [0,0,0,1,0,1|0,0,0]=2 308 B14R2.68 O=C1CCN(C2=CC=CC=C2)CC1 33696 [0,1,0,1,0,0|2,0,0]=4 309 B14R2.68 O=C1CN[C@@H](C2=CC=CC=C2)CO1 18052 [0,1,0,1,0,0|1,0,0]=3 310 B14R2.68 O=C1CN[C@@H](C2=CC=CC=C2)CO1 24857 [0,1,0,1,0,0|1,0,0]=3 311 B14R2.25733 O=C1CC(C(=O)O)C2=CC=CC=C12 9955 [0,1,0,1,0,0|0,0,1]=3 312 B14R2.29285 NC1CCS(=O)(=O)C2=CC=CC=C21 15757 [0,1,0,1,0,0|1,0,1]=4 313 B14R2.300 CC(=O)N1CCC2=CC(N)=CC=C21 7272 [0,1,0,1,0,0|2,0,0]=4 314 B14R2.7974 O=C1CCNC2=C(C=CC(Br)=C2)N1 31901 [0,1,0,1,0,0|2,0,0]=4 315 B14R2.8053 CC(=O)N1CCC2=CC=CC(N)=C21 25715 [0,1,0,1,0,0|2,0,0]=4 316 B14R2.768 O=C(O)CC1=CC2=CC=CC=C2N1 29049 [0,1,0,1,0,0|0,0,2]=4 317 B14R2.768 O=C(O)CC1=NC2=C(C=CC=C2)N1 36074 [0,1,0,1,0,0|1,0,1]=4 318 B14R2.768 O=C(O)CC1CC2=CC=CC=C2C1 16311 [0,1,0,1,0,0|0,0,0]=2 319 B14R2.781 O=C(O)C1CC2=CC=CC=C2CN1 6300 [0,1,0,1,0,0|1,0,0]=3 320 B14R2.781 O=C(O)C1CCC2=CC=CC=C2O1 14568 [0,1,0,1,0,0|0,0,0]=2 321 B14R2.781 O=C(O)[C@@H]1CC2=CC=CC=C2CN1 5793 [0,1,0,1,0,0|1,0,0]=3 322 B14R2.781 O=C(O)[C@@H]1COC2=C(C=CC=C2)O1 11672 [0,1,0,1,0,0|1,0,0]=3 323 B14R2.781 O=C(O)[C@H]1CC2=CC=CC=C2CN1 6296 [0,1,0,1,0,0|1,0,0]=3 324 B14R2.781 O=C(O)[C@H]1COC2=C(C=CC=C2)O1 11674 [0,1,0,1,0,0|1,0,0]=3 325 B14R2.598 C[C@@H]1NC(=O)O[C@@H]1C2=CC=CC=C2 35959 [0,1,0,1,0,0|1,0,0]=3 326 B14R2.598 C[C@H]1NC(=O)O[C@H]1c2ccccc2 6871 [0,1,0,1,0,0|1,0,0]=3 327 B14R2.741 CC1CNc2ccccc2NC1=O 22974 [0,1,0,1,0,0|2,0,0]=4 328 B14R2.741 CN1CCC2=C(C=CC=C2)CC1=O 19409 [0,1,0,1,0,0|2,0,0]=4 329 B14R2.741 NC1CCC2=C(C=CC=C2)NC1=O 16166 [0,1,0,1,0,0|1,0,0]=3 330 B14R2.741 N[C@@H]1CCC2=C(C=CC=C2)NC1=O 16168 [0,1,0,1,0,0|1,0,0]=3 331 B14R2.741 O=C1NC2=C(C=CC=C2)CCC1Br 22344 [0,1,0,1,0,0|1,0,0]=3 332 B14R2.741 O=C1NC2=C(C=CC=C2)CCC1I 16160 [0,1,0,1,0,0|1,0,0]=3 333 B14R2.380 O=C1CCNC2=C(C=C(Br)C=C2)N1 31900 [0,1,0,1,0,0|2,0,0]=4 334 B14R2.5816 CC(=O)N1CCC2=CC=C(N)C=C21 14155 [0,1,0,1,0,0|2,0,0]=4 335 B10R1.18 CC(=O)CC1=CC=NC=C1 21323 [0,0,0,0,2,0|2,0,0]=4 336 B10R1.18 CC(=O)CC1=NC=CC=C1 32233 [0,0,0,0,2,0|2,0,0]=4 337 B10R1.18 CC(=O)SC1=CC=CC=C1 15324 [0,0,0,0,2,0|2,0,0]=4 338 B10R1.18 CC(O)CC1=CC=CC=C1 36130 [0,0,0,0,2,0|1,0,1]=4 339 B10R1.18 O=C(Cl)CC1=CC=CC=C1 35236 [0,0,0,0,2,0|1,0,0]=3 340 B10R1.18 O=C(O)CC1=CC=CN=C1 13998 [0,0,0,0,2,0|1,0,0]=3 341 B10R1.18 O=C(O)CC1=CC=NC=C1 14000 [0,0,0,0,2,0|1,0,0]=3 342 B10R1.18 O=C(O)CC1=CN=CN=C1 13279 [0,0,0,0,2,0|2,0,0]=4 343 B10R1.18 O=C(O)CC1=NC=CC=C1 14404 [0,0,0,0,2,0|1,0,0]=3 344 B10R1.18 O=C([O-])CC1=CC=CC=C1 20019 [0,0,0,0,2,0|0,0,1]=3 345 B10R1.18 O=[N+]([O-])CC1=CC=CC=C1 16807 [0,0,0,0,2,0|1,0,1]=4 346 B10R1.18 OB(O)CC1=CC=CC=C1 5320 [0,0,0,0,2,0|1,0,1]=4 347 B10R1.18 OC(=S)CC1=CC=CC=C1 10786 [0,0,0,0,2,0|0,1,0]=3 348 B10R1.66 O=C(O)CCc1cccs1 23928 [0,0,0,0,2,0|1,0,0]=3