0 B11R1.21 CC(=O)c1ccc(O)c(O)c1 T3734 [0,0,0,0,0,0|1,0,0]=1 1 B11R1.21 CC1=C(O)C=C(C(C)C)C=C1 T4S1990 [0,0,0,0,0,0|3,0,1]=4 2 B11R1.21 CN1C=C(C(N)=O)C=CC1=O T8150 [0,0,0,0,0,0|3,0,1]=4 3 B11R1.21 Cc1cc(C(=O)O)ccc1O T5298 [0,0,0,0,0,0|1,0,0]=1 4 B11R1.21 Cc1cnc(C(=O)O)c[n+]1[O-] T1162 [0,0,0,0,0,0|3,0,1]=4 5 B11R1.21 Cn1cc(C(=O)O)ccc1=O T6981 [0,0,0,0,0,0|2,0,1]=3 6 B11R1.21 Nc1cc(C(=O)O)ccc1O T4770 [0,0,0,0,0,0|1,0,0]=1 7 B11R1.21 O=C(O)c1ccc(Br)c(O)c1 T7454 [0,0,0,0,0,0|1,0,0]=1 8 B11R1.21 O=C(O)c1ccc(O)c(O)c1 T0562 [0,0,0,0,0,0|0,0,0]=0 9 B10R1.13 CC(=O)C1=CC=C(O)C=C1 T3750 [1,0,0,0,0,0|1,0,0]=2 10 B10R1.13 Cc1ccc(C(=O)O)cc1 Fr14438 [1,0,0,0,0,0|1,0,0]=2 11 B10R1.13 NC(=O)c1ccc(N)nc1 T7545 [1,0,0,0,0,0|3,0,0]=4 12 B10R1.13 Nc1ccc(C(=O)O)cc1 T1311 [1,0,0,0,0,0|1,0,0]=2 13 B10R1.13 Nc1ccc(C(=O)O)cn1 T7919 [1,0,0,0,0,0|2,0,0]=3 14 B10R1.13 O=C(O)C1=CC=C(O)C=C1 T2989 [1,0,0,0,0,0|0,0,0]=1 15 B10R1.13 O=C(O)C1=NC=C(O)N=C1 T10171 [1,0,0,0,0,0|2,0,0]=3 16 B10R1.13 O=C(O)c1ccc(O)nc1 T4816 [1,0,0,0,0,0|1,0,0]=2 17 B10R1.13 O=C1C=CC(C(=O)O)=CO1 T7962 [1,0,0,0,0,0|1,0,1]=3 18 B10R1.113 C[n+]1cccc(C(=O)O)c1 T2927 [1,0,0,0,0,0|2,0,0]=3 19 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 T2887 [1,0,0,0,0,0|2,0,1]=4 20 B10R1.113 C[n+]1cccc(C(N)=O)c1 T4853 [1,0,0,0,0,0|3,0,0]=4 21 B10R1.113 Cc1cccc(C(=O)Cl)c1 T7850 [1,0,0,0,0,0|2,0,0]=3 22 B10R1.113 NC(=O)c1ccc[n+]([O-])c1 T0617 [1,0,0,0,0,0|2,0,1]=4 23 B10R1.113 NC(=O)c1cccc(N)c1 T6329 [1,0,0,0,0,0|2,0,0]=3 24 B10R1.113 O=C(O)c1ccc[n+]([O-])c1 T0067 [1,0,0,0,0,0|1,0,1]=3 25 B10R1.113 O=C(O)c1cccc(O)c1 T4840 [1,0,0,0,0,0|0,0,0]=1 26 B10R1.176 O=Cc1ccc(O)c(O)c1 T3018 [1,0,0,0,0,0|0,0,0]=1 27 B10R1.176 O=c1cc(CO)occ1O T5889 [1,0,0,0,0,0|1,0,2]=4 28 B12R1.48 COC1=C(O)C=C(C(C)=O)C=C1 T10112 [0,1,0,0,0,0|1,0,0]=2 29 B12R1.48 COc1ccc(C(=O)O)cc1O T5767 [0,1,0,0,0,0|0,0,0]=1 30 B12R1.56 COc1cc(C(=O)O)ccc1O T9115 [0,1,0,0,0,0|0,0,0]=1 31 B12R1.56 COc1cc(C(C)=O)ccc1O T6391 [0,1,0,0,0,0|1,0,0]=2 32 B12R1.367 COC(=O)c1ccc(O)c(O)c1 T1368 [0,1,0,0,0,0|0,0,0]=1 33 B12R1.367 NCC(O)C1=CC=C(O)C(O)=C1 T13655 [0,1,0,0,0,0|1,0,1]=3 34 B12R1.367 NCC(O)c1ccc(O)c(O)c1 T21066 [0,1,0,0,0,0|1,0,1]=3 35 B12R1.367 NC[C@H](O)c1ccc(O)c(O)c1 T0871 [0,1,0,0,0,0|1,0,1]=3 36 B12R1.367 NC[C@H](O)c1ccc(O)c(O)c1 T1064 [0,1,0,0,0,0|1,0,1]=3 37 B12R1.367 NC[C@H](O)c1ccc(O)c(O)c1 T7044 [0,1,0,0,0,0|1,0,1]=3 38 B12R1.367 O=C(NO)c1ccc(O)c(O)c1 T7525 [0,1,0,0,0,0|0,0,0]=1 39 B12R1.367 OCC(O)c1ccc(O)c(O)c1 TQ0281 [0,1,0,0,0,0|0,0,2]=3 40 B12R1.893 O=C(O)c1ccc(O)c(O)c1O T8023 [0,1,0,0,0,0|0,0,0]=1 41 B12R1.1005 Cc1c(O)cc(C(=O)O)cc1O TN1239 [0,1,0,0,0,0|1,0,0]=2 42 B12R1.1005 O=C(O)c1cc(I)c(I)c(I)c1 T8618 [0,1,0,0,0,0|2,0,0]=3 43 B12R1.1005 O=C(O)c1cc(O)c(O)c(O)c1 T0877 [0,1,0,0,0,0|0,0,0]=1 44 B12R1.19 CC(=O)NC1=CC(O)=C(O)C=C1 T19175 [0,0,0,0,0,1|1,0,0]=2 45 B12R1.19 O=C(O)Cc1ccc(O)c(O)c1 T4907 [0,0,0,0,0,1|0,0,0]=1 46 B9R0.55 O=C(O)\C=C/C=C/C(=O)O T5588 [1,0,1,0,0,0|1,0,0]=3 47 B9R0.55 O=C(O)\C=C\C=C\C(=O)O T7154 [1,0,1,0,0,0|1,0,0]=3 48 B9R1.1 CCc1ccc(O)cc1 T5883 [2,0,0,0,0,0|1,0,1]=4 49 B9R1.1 COc1ccc(O)cc1 T0501 [2,0,0,0,0,0|2,0,0]=4 50 B9R1.1 O=Cc1ccc(O)cc1 T2S1814 [2,0,0,0,0,0|0,0,0]=2 51 B9R1.1 OCC1=CC=C(O)C=C1 T3752 [2,0,0,0,0,0|0,0,1]=3 52 B9R1.6 CC(=O)c1ccccc1 T7446 [2,0,0,0,0,0|1,0,0]=3 53 B9R1.6 C[C@H](O)c1ccccc1 T4784 [2,0,0,0,0,0|1,0,1]=4 54 B9R1.6 N=C(N)c1ccccc1 T8362 [2,0,0,0,0,0|2,0,0]=4 55 B9R1.6 NC(=O)C1=CC=CC=C1 T6780 [2,0,0,0,0,0|1,0,0]=3 56 B9R1.6 NC(=O)C1=CC=CC=N1 T6942 [2,0,0,0,0,0|2,0,0]=4 57 B9R1.6 NC(=O)C1=CC=NC=C1 T0552 [2,0,0,0,0,0|2,0,0]=4 58 B9R1.6 NC(=O)C1=CN=CC=C1 T0934 [2,0,0,0,0,0|2,0,0]=4 59 B9R1.6 O=C(O)c1ccccc1 T0833 [2,0,0,0,0,0|0,0,0]=2 60 B9R1.6 O=C(O)c1ccccn1 T4850 [2,0,0,0,0,0|1,0,0]=3 61 B9R1.6 O=C(O)c1cccnc1 T0879 [2,0,0,0,0,0|1,0,0]=3 62 B9R1.6 O=C(O)c1ccncc1 Fr13756 [2,0,0,0,0,0|1,0,0]=3 63 B9R1.6 O=C(O)c1cnccn1 T0569 [2,0,0,0,0,0|2,0,0]=4 64 B9R1.6 O=C([O-])c1ccccc1 T8124 [2,0,0,0,0,0|0,0,1]=3 65 B9R1.6 O=C([O-])c1ccccn1 T4575 [2,0,0,0,0,0|1,0,1]=4 66 B9R1.2 O=Cc1cccc(O)c1 T4778 [2,0,0,0,0,0|0,0,0]=2 67 B9R1.2 OCc1cccc(O)c1 T4760 [2,0,0,0,0,0|0,0,1]=3 68 B9R1.69 Cc1ccc(O)c(O)c1 T4779 [2,0,0,0,0,0|0,0,1]=3 69 B9R1.69 NC1=C(O)C=C(F)C=C1 T1370 [2,0,0,0,0,0|2,0,0]=4 70 B11R1.3 COC1=CC=C(C(=O)O)C=C1 TCS0862 [1,1,0,0,0,0|0,0,0]=2 71 B11R1.3 NCc1ccc(C(=O)O)cc1 T1252 [1,1,0,0,0,0|1,0,0]=3 72 B11R1.3 O=Cc1ccc(C(=O)O)cc1 T1691 [1,1,0,0,0,0|0,0,1]=3 73 B11R1.22 CCC(=O)c1ccc(O)cc1 T0021 [1,1,0,0,0,0|1,0,0]=3 74 B11R1.22 COC(=O)c1ccc(O)cc1 T3728 [1,1,0,0,0,0|0,0,0]=2 75 B11R1.22 NCC(O)c1ccc(O)cc1 T0469 [1,1,0,0,0,0|1,0,1]=4 76 B11R1.22 O=C(CBr)c1ccc(O)cc1 T7084 [1,1,0,0,0,0|1,0,0]=3 77 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 T3751 [1,1,0,0,0,0|1,0,0]=3 78 B11R1.166 CC(=O)c1ccc(C)cc1O Fr14298 [1,1,0,0,0,0|2,0,0]=4 79 B11R1.166 NC1=CC(O)=C(C(=O)O)C=C1 T0441 [1,1,0,0,0,0|1,0,0]=3 80 B11R1.166 Nc1ccc(C(=O)O)c(O)c1 T1296 [1,1,0,0,0,0|1,0,0]=3 81 B11R1.166 Nc1ccc(C(=O)[O-])c(O)c1 T0020 [1,1,0,0,0,0|1,0,1]=4 82 B11R1.166 O=C(O)c1ccc(Cl)cc1O T0666 [1,1,0,0,0,0|1,0,0]=3 83 B11R1.166 O=C(O)c1ccc(O)cc1O T5890 [1,1,0,0,0,0|0,0,0]=2 84 B11R1.166 O=C(O)c1cnc(O)nc1O T4711 [1,1,0,0,0,0|2,0,0]=4 85 B11R1.23 COC(=O)c1cncc(C)c1 T0548 [1,1,0,0,0,0|2,0,0]=4 86 B11R1.74 O=C(O)c1cc(O)cc(Cl)c1 T7482 [1,1,0,0,0,0|0,0,0]=2 87 B11R1.74 O=C(O)c1cc(O)cc(O)c1 T0570 [1,1,0,0,0,0|0,0,0]=2 88 B11R1.159 Cc1cccc(C(=O)O)c1O T1423 [1,1,0,0,0,0|1,0,0]=3 89 B11R1.159 Nc1c(O)cccc1C(=O)O T4707 [1,1,0,0,0,0|0,0,0]=2 90 B11R1.159 O=C(O)c1cccc(O)c1O T4810 [1,1,0,0,0,0|0,0,0]=2 91 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 TCS2170 [1,1,0,0,0,0|1,0,0]=3 92 B11R1.167 Nc1ccc(Cl)cc1C(=O)O T0567 [1,1,0,0,0,0|1,0,0]=3 93 B11R1.167 Nc1ccc(O)c(C(=O)O)c1 T0646 [1,1,0,0,0,0|1,0,0]=3 94 B11R1.167 O=C(O)c1cc(O)ccc1O T2857 [1,1,0,0,0,0|0,0,0]=2 95 B11R1.266 COc1cccc(C(=O)O)c1 T5982 [1,1,0,0,0,0|0,0,0]=2 96 B11R1.266 COc1cccc(C(N)=O)c1 T7439 [1,1,0,0,0,0|1,0,0]=3 97 B11R1.14 O=Cc1cc(O)c(O)c(O)c1 T7972 [1,1,0,0,0,0|0,0,0]=2 98 B11R1.192 C=CCc1ccc(O)c(O)c1 TN1274 [1,1,0,0,0,0|1,0,0]=3 99 B11R1.192 NCCc1ccc(O)c(O)c1 T1644 [1,1,0,0,0,0|1,0,1]=4 100 B11R1.192 OCCc1ccc(O)c(O)c1 T3412 [1,1,0,0,0,0|0,0,1]=3 101 B11R1.279 COC1=C(O)C=C(C=O)C=C1 T3740 [1,1,0,0,0,0|0,0,0]=2 102 B11R1.280 C=Cc1ccc(O)c(OC)c1 T8197 [1,1,0,0,0,0|1,0,0]=3 103 B11R1.280 COc1cc(C=O)ccc1O T6717 [1,1,0,0,0,0|0,0,0]=2 104 B11R1.280 COc1cc(CN)ccc1O T1356 [1,1,0,0,0,0|1,0,1]=4 105 B11R1.280 COc1cc(CO)ccc1O T2860 [1,1,0,0,0,0|0,0,1]=3 106 B13R1.35 COC1=C(O)C=C(CC(=O)O)C=C1 T0542 [0,1,0,0,0,1|0,0,0]=2 107 B13R1.52 COC1=C(O)C=CC(CC(=O)O)=C1 T3S0507 [0,1,0,0,0,1|0,0,0]=2 108 B13R1.510 O=C(O)C(O)C1=CC=C(O)C(O)=C1 TQ0135 [0,1,0,0,0,1|0,0,0]=2 109 B13R1.510 O=C(O)C(O)c1ccc(O)c(O)c1 T5229 [0,1,0,0,0,1|0,0,0]=2 110 B13R1.50 COc1cc(S(=O)(=O)[O-])ccc1O T0284 [0,2,0,0,0,0|1,0,1]=4 111 B13R1.3091 COc1ccc(C(=O)O)cc1OC T3744 [0,2,0,0,0,0|0,0,0]=2 112 B13R1.13 CC(=O)c1ccc(O)c(C(=O)O)c1 T2735 [0,2,0,0,0,0|1,0,0]=3 113 B13R1.13 O=C(O)c1ccc(O)c(C(=O)O)c1 T0553 [0,2,0,0,0,0|0,0,0]=2 114 B13R1.49 COC(=O)c1ccc(O)c(OC)c1 T2818 [0,2,0,0,0,0|0,0,0]=2 115 B13R1.49 COc1cc(C(O)CN)ccc1O T4945 [0,2,0,0,0,0|1,0,1]=4 116 B13R1.298 COc1cc(C(=O)O)cc(O)c1O TN1237 [0,2,0,0,0,0|0,0,0]=2 117 B13R1.2398 COc1cc(N)c(Cl)cc1C(=O)O T0614 [0,2,0,0,0,0|2,0,0]=4 118 B13R1.2812 O=C(O)C1=C(Br)C=C(Br)C(O)=C1Br T19574 [0,2,0,0,0,0|1,0,0]=3 119 B13R1.2812 O=C(O)C1=C(I)C=C(I)C(O)=C1I T19356 [0,2,0,0,0,0|1,0,0]=3 120 B13R1.466 CCOC(=O)c1ccc(O)c(O)c1 T5684 [0,2,0,0,0,0|0,0,0]=2 121 B13R1.466 CNCC(=O)c1ccc(O)c(O)c1 T0948 [0,2,0,0,0,0|1,0,0]=3 122 B13R1.466 CNCC(O)c1ccc(O)c(O)c1 T1071L [0,2,0,0,0,0|1,0,1]=4 123 B13R1.466 CNC[C@H](O)C1=CC=C(O)C(O)=C1 T6489 [0,2,0,0,0,0|1,0,1]=4 124 B13R1.2678 COC(=O)c1cc(O)c(O)c(O)c1 T3730 [0,2,0,0,0,0|0,0,0]=2 125 B9R0.79 O=C(O)\C(O)=C(/O)C(=O)O T4931 [0,0,1,0,1,0|2,0,0]=4 126 B11R1.20 CC(=O)Nc1ccc(O)cc1 T0065 [1,0,0,0,0,1|1,0,0]=3 127 B11R1.20 CC(=O)Oc1ccc(O)cc1 T8704 [1,0,0,0,0,1|1,0,0]=3 128 B11R1.20 O=C(O)Cc1ccc(O)cc1 T3743 [1,0,0,0,0,1|0,0,0]=2 129 B11R1.157 CC(=O)Nc1cccc(O)c1 T0914 [1,0,0,0,0,1|1,0,0]=3 130 B11R1.157 CC(=O)OC1=CC=CC(O)=C1 T0339 [1,0,0,0,0,1|1,0,0]=3 131 B11R1.157 O=C(O)Cc1cccc(O)c1 T4829 [1,0,0,0,0,1|0,0,0]=2 132 B13R1.511 CC(=O)\C=C\c1ccc(O)c(O)c1 T5728 [0,0,0,0,0,2|1,0,0]=3 133 B13R1.511 O=C(O)CCc1ccc(O)c(O)c1 T0539 [0,0,0,0,0,2|0,0,0]=2 134 B13R1.511 O=C(O)\C=C\c1ccc(O)c(O)c1 T2807 [0,0,0,0,0,2|0,0,0]=2