0 B14R1.160 CC1=C(C(=O)NCC(=O)O)C=CC=C1 1906 [0,0,0,0,0,0|2,0,0]=2 1 B14R1.160 O=C(O)CNC(=O)C1=C(O)C=CC=C1 19001 [0,0,0,0,0,0|1,0,0]=1 2 B13R1.45 CC(Cl)CCC(=O)C1=CC=CC=C1 10584 [1,0,0,0,0,0|2,0,1]=4 3 B13R1.45 CC(O)CCC(=O)C1=CC=CC=C1 14040 [1,0,0,0,0,0|1,0,1]=3 4 B13R1.45 O=C(O)CCC(=O)C1=CC=CC=C1 28194 [1,0,0,0,0,0|0,0,0]=1 5 B13R1.45 O=C(O)CNC(=O)C1=CC=CC=C1 14914 [1,0,0,0,0,0|1,0,0]=2 6 B13R1.45 O=C(O)CSC(=S)C1=CC=CC=C1 15341 [1,0,0,0,0,0|1,1,0]=3 7 B13R1.158 CC1=C(OCCC(=O)O)C=CC=C1 19232 [1,0,0,0,0,0|2,0,0]=3 8 B13R1.158 NC1=C(OCCC(=O)O)C=CC=C1 16177 [1,0,0,0,0,0|2,0,0]=3 9 B13R1.158 NC1=C(SCCC(=O)O)C=CC=C1 16183 [1,0,0,0,0,0|2,0,0]=3 10 B13R1.158 O=C(O)CCCC1=C(Br)C=CC=C1 16180 [1,0,0,0,0,0|1,0,1]=3 11 B13R1.158 O=C(O)CCOC1=C(Cl)C=CC=C1 19226 [1,0,0,0,0,0|2,0,0]=3 12 B13R1.158 O=C(O)CCOC1=C(F)C=CC=C1 18860 [1,0,0,0,0,0|2,0,0]=3 13 B15R1.5822 O=C(O)CCC(=O)C1=C(F)C=C(F)C=C1 13272 [0,1,0,0,0,0|1,0,0]=2 14 B15R2.6 O=C(O)CCC1=CNC2=CC=CC=C12 16937 [0,0,0,1,0,0|2,0,0]=3 15 B15R2.629 O=C(O)CN1Cc2ccccc2C1=O 10333 [0,0,0,1,0,0|2,0,0]=3 16 B15R2.14951 O=C(O)C1=CC(=O)C2=C(C=CC=C2)O1 9709 [0,0,0,1,0,0|0,0,2]=3 17 B13R1.201 CC1=C([C@H](N)CC(=O)O)C=CC=C1 30197 [0,0,0,0,1,0|2,0,1]=4 18 B13R1.201 NC(CC(=O)O)C1=C(Cl)C=CC=C1 13916 [0,0,0,0,1,0|2,0,1]=4 19 B13R1.201 N[C@@H](CC(=O)O)C1=C(Br)C=CC=C1 17332 [0,0,0,0,1,0|2,0,1]=4 20 B13R1.201 N[C@@H](CC(=O)O)C1=C(Br)C=CC=C1 30245 [0,0,0,0,1,0|2,0,1]=4 21 B13R1.201 N[C@@H](CC(=O)O)C1=C(Cl)C=CC=C1 29989 [0,0,0,0,1,0|2,0,1]=4 22 B13R1.201 N[C@@H](CC(=O)O)C1=C(F)C=CC=C1 17299 [0,0,0,0,1,0|2,0,1]=4 23 B13R1.201 N[C@@H](CC(=O)O)C1=C(O)C=CC=C1 24059 [0,0,0,0,1,0|1,0,1]=3 24 B13R1.201 N[C@H](CC(=O)O)C1=C(Br)C=CC=C1 30201 [0,0,0,0,1,0|2,0,1]=4 25 B13R1.201 N[C@H](CC(=O)O)C1=C(Cl)C=CC=C1 29988 [0,0,0,0,1,0|2,0,1]=4 26 B13R1.201 N[C@H](CC(=O)O)C1=C(F)C=CC=C1 17296 [0,0,0,0,1,0|2,0,1]=4 27 B13R1.201 N[C@H](CC(=O)O)C1=C(O)C=CC=C1 24058 [0,0,0,0,1,0|1,0,1]=3 28 B12R1.30 CCCCC(=O)C1=CC=CC=C1 25461 [2,0,0,0,0,0|1,0,1]=4 29 B12R1.30 CNCCC(=O)C1=CC=CC=C1 20705 [2,0,0,0,0,0|2,0,0]=4 30 B12R1.252 CC(=O)CCCC1=CC=CC=C1 23541 [2,0,0,0,0,0|1,0,1]=4 31 B12R1.252 O=C(O)CCSC1=CC=CC=C1 19766 [2,0,0,0,0,0|1,0,0]=3 32 B12R1.252 O=C(O)CNCC1=CC=CC=C1 23196 [2,0,0,0,0,0|1,0,1]=4 33 B12R1.252 O=C(O)COCC1=CC=CC=C1 28933 [2,0,0,0,0,0|1,0,1]=4 34 B12R1.252 O=C(O)CSCC1=CC=CC=C1 25337 [2,0,0,0,0,0|1,0,1]=4 35 B12R1.308 CCCC(=O)C1=C(O)C=CC=C1 21426 [2,0,0,0,0,0|0,0,1]=3 36 B14R1.163 COC(=O)CCC(=O)C1=CC=CC=C1 28193 [1,1,0,0,0,0|0,0,0]=2 37 B14R1.163 COC(=O)\C=C\C(=O)C1=CC=CC=C1 12875 [1,1,0,0,0,0|0,0,2]=4 38 B14R1.415 O=C(NC(O)C(=O)O)C1=CC=CC=C1 13888 [1,1,0,0,0,0|1,0,0]=3 39 B14R1.678 CC1=CC=C(C(=O)CCC(=O)O)C=C1 33726 [1,1,0,0,0,0|0,0,0]=2 40 B14R1.678 NC1=CC=C(C(=O)NCC(=O)O)C=C1 34955 [1,1,0,0,0,0|1,0,0]=3 41 B14R1.678 O=C(O)CCC(=O)C1=CC=C(Br)C=C1 23490 [1,1,0,0,0,0|0,0,0]=2 42 B14R1.678 O=C(O)CCC(=O)C1=CC=C(F)C=C1 3484 [1,1,0,0,0,0|0,0,0]=2 43 B14R1.813 O=C(O)CCP(=O)(O)C1=CC=CC=C1 13728 [1,1,0,0,0,0|1,0,0]=3 44 B14R1.96 COC1=C(OCCC(=O)O)C=CC=C1 19222 [1,1,0,0,0,0|1,0,0]=3 45 B14R1.96 N#CC1=C(OCCC(=O)O)C=CC=C1 19230 [1,1,0,0,0,0|2,0,0]=4 46 B14R1.161 N[C@@H](CCC1=C(O)C=CC=C1)C(=O)O 34592 [1,1,0,0,0,0|0,0,1]=3 47 B14R1.337 CC1=C(C[C@@H](N)CC(=O)O)C=CC=C1 30060 [1,1,0,0,0,0|1,0,1]=4 48 B14R1.337 Cc1ccccc1C[C@H](N)CC(=O)O 30163 [1,1,0,0,0,0|1,0,1]=4 49 B14R1.337 N[C@@H](CC(=O)O)Cc1ccccc1Cl 30110 [1,1,0,0,0,0|1,0,1]=4 50 B14R1.337 N[C@H](CC(=O)O)Cc1ccccc1Cl 30082 [1,1,0,0,0,0|1,0,1]=4 51 B14R1.337 N[C@H](CC(=O)O)Cc1ccccc1F 30170 [1,1,0,0,0,0|1,0,1]=4 52 B14R1.840 COC1=C(C(N)CC(=O)O)C=CC=C1 14763 [0,1,0,0,1,0|1,0,1]=4 53 B14R1.840 COC1=C([C@@H](N)CC(=O)O)C=CC=C1 24037 [0,1,0,0,1,0|1,0,1]=4 54 B14R1.840 COC1=C([C@H](N)CC(=O)O)C=CC=C1 24035 [0,1,0,0,1,0|1,0,1]=4 55 B16R1.11345 CC1=CC(C(=O)CCC(=O)O)=C(C)C=C1Br 31785 [0,2,0,0,0,0|1,0,0]=3 56 B14R2.25733 O=C1CC(C(=O)O)C2=CC=CC=C12 9955 [1,0,0,1,0,0|0,0,0]=2 57 B14R2.768 O=C(O)CC1=CC2=CC=CC=C2N1 29049 [1,0,0,1,0,0|1,0,1]=4 58 B14R2.768 O=C(O)CC1CC2=CC=CC=C2C1 16311 [1,0,0,1,0,0|1,0,1]=4 59 B14R2.781 O=C(O)C1CCC2=CC=CC=C2O1 14568 [1,0,0,1,0,0|0,0,1]=3 60 B14R2.781 O=C(O)[C@@H]1COC2=C(C=CC=C2)O1 11672 [1,0,0,1,0,0|1,0,0]=3 61 B14R2.781 O=C(O)[C@H]1COC2=C(C=CC=C2)O1 11674 [1,0,0,1,0,0|1,0,0]=3 62 B14R2.8051 O=C1C=CC(=O)C2=C(O)C=CC=C12 25870 [1,0,0,1,0,0|0,0,2]=4 63 B14R2.2 O=C(Cl)CC1=COC2=C1C=CC=C2 7025 [0,0,0,1,1,0|2,0,0]=4 64 B14R2.2 O=C(O)CC1=CNC2=CC=CC=C12 2269 [0,0,0,1,1,0|2,0,0]=4 65 B14R2.2 O=C(O)CC1=COC2=C1C=CC=C2 7012 [0,0,0,1,1,0|1,0,0]=3 66 B14R2.2 O=C(O)CC1=NNC2=CC=CC=C21 11857 [0,0,0,1,1,0|2,0,0]=4 67 B14R2.2 O=C(O)CC1=NOC2=C1C=CC=C2 8653 [0,0,0,1,1,0|1,0,0]=3 68 B16R2.3989 O=C(O)CC1NC2=CC=CC=C2NC1=O 12898 [0,0,0,1,0,1|1,0,0]=3 69 B16R2.36 O=C(O)CCCC1=CNC2=CC=CC=C12 22140 [0,0,0,1,0,1|2,0,0]=4 70 B16R2.36 O=C(O)CCCC1=CNC2=CC=CC=C12 7281 [0,0,0,1,0,1|2,0,0]=4 71 B16R2.16183 O=C(O)CN1C(=O)C2=CC=CC=C2C1=O 23185 [0,1,0,1,0,0|1,0,1]=4 72 B16R2.12 N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O 10984 [0,1,0,1,0,0|2,0,0]=4 73 B16R2.12 N[C@H](CC1=CNC2=CC=CC=C12)C(=O)O 10976 [0,1,0,1,0,0|2,0,0]=4 74 B16R2.12 O=C(O)[C@@H](O)CC1=CNC2=CC=CC=C12 8290 [0,1,0,1,0,0|2,0,0]=4 75 B16R2.23501 O=C(O)C1=CC(=O)C2=CC(F)=CC=C2O1 9710 [0,1,0,1,0,0|0,0,2]=4 76 B16R2.23501 O=C1C[C@@H](C(=O)O)OC2=C1C=C(F)C=C2 27560 [0,1,0,1,0,0|0,0,0]=2 77 B12R1.107 CC(=O)CC(=O)C1=CC=NC=C1 16697 [1,0,0,0,1,0|2,0,0]=4 78 B12R1.107 CC(=O)CC(=O)C1=NC=CC=C1 35878 [1,0,0,0,1,0|2,0,0]=4 79 B12R1.107 NC(CC(=O)O)C1=CC=CC=C1 13889 [1,0,0,0,1,0|1,0,1]=4 80 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 17293 [1,0,0,0,1,0|1,0,1]=4 81 B12R1.107 N[C@@H](CC(=O)O)c1ccccc1 5926 [1,0,0,0,1,0|1,0,1]=4 82 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 14014 [1,0,0,0,1,0|1,0,1]=4 83 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 5925 [1,0,0,0,1,0|1,0,1]=4 84 B12R1.107 O=C(C[N+](=O)[O-])C1=CC=CC=C1 10700 [1,0,0,0,1,0|1,0,1]=4 85 B12R1.107 O=C(O)CC(O)C1=CC=CC=C1 13910 [1,0,0,0,1,0|0,0,2]=4 86 B12R1.125 CC1=C(CCC(=O)O)C=CC=C1 31589 [1,0,0,0,1,0|1,0,0]=3 87 B12R1.125 CC1=C(\C=C\C(=O)O)C=CC=C1 8211 [1,0,0,0,1,0|1,0,1]=4 88 B12R1.125 O=C(O)CCC1=C(Br)C=CC=C1 15787 [1,0,0,0,1,0|1,0,0]=3 89 B12R1.125 O=C(O)CCC1=C(Cl)C=CC=C1 19768 [1,0,0,0,1,0|1,0,0]=3 90 B12R1.125 O=C(O)CNC1=C(F)C=CC=C1 13945 [1,0,0,0,1,0|2,0,0]=4 91 B12R1.125 O=C(O)COC1=C(F)C=CC=C1 19212 [1,0,0,0,1,0|2,0,0]=4 92 B12R1.125 O=C(O)\C=C\C1=C(Br)C=CC=C1 3756 [1,0,0,0,1,0|1,0,1]=4 93 B12R1.125 O=C(O)\C=C\C1=C(Cl)C=CC=C1 3628 [1,0,0,0,1,0|1,0,1]=4 94 B12R1.125 O=C(O)\C=C\C1=C(F)C=CC=C1 3488 [1,0,0,0,1,0|1,0,1]=4 95 B12R1.125 O=C(O)\C=C\C1=C(O)C=CC=C1 8214 [1,0,0,0,1,0|0,0,1]=3 96 B12R1.124 NC(C(=O)O)C1=C(O)C=CC=C1 19644 [0,0,0,0,2,0|1,0,1]=4 97 B14R1.420 O=C(O)CCCC(=O)C1=CC=CC=C1 25390 [1,0,0,0,0,1|0,0,0]=2