0 B10R1.113 C[n+]1cccc(C(=O)O)c1 T2927 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 T2887 [0,0,0,0,0,0|3,0,0]=3 2 B10R1.113 C[n+]1cccc(C(N)=O)c1 T4853 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.113 Cc1cccc(C(=O)Cl)c1 T7850 [0,0,0,0,0,0|2,0,0]=2 4 B10R1.113 NC(=O)c1ccc[n+]([O-])c1 T0617 [0,0,0,0,0,0|2,0,1]=3 5 B10R1.113 NC(=O)c1cccc(N)c1 T6329 [0,0,0,0,0,0|2,0,0]=2 6 B10R1.113 O=C(O)c1ccc[n+]([O-])c1 T0067 [0,0,0,0,0,0|2,0,1]=3 7 B10R1.113 O=C(O)c1cccc(O)c1 T4840 [0,0,0,0,0,0|1,0,0]=1 8 B9R1.2 CNc1cccc(C)c1 T0557 [1,0,0,0,0,0|2,0,0]=3 9 B9R1.2 O=Cc1cccc(O)c1 T4778 [1,0,0,0,0,0|0,0,0]=1 10 B9R1.2 OCc1cccc(O)c1 T4760 [1,0,0,0,0,0|0,0,2]=3 11 B9R1.6 CC(=O)c1ccccc1 T7446 [1,0,0,0,0,0|0,0,0]=1 12 B9R1.6 CC(=O)c1cnccn1 T5596 [1,0,0,0,0,0|2,0,0]=3 13 B9R1.6 C[C@H](O)c1ccccc1 T4784 [1,0,0,0,0,0|0,0,2]=3 14 B9R1.6 N=C(N)c1ccccc1 T8362 [1,0,0,0,0,0|2,0,0]=3 15 B9R1.6 NC(=O)C1=CC=CC=C1 T6780 [1,0,0,0,0,0|1,0,0]=2 16 B9R1.6 NC(=O)C1=CC=CC=N1 T6942 [1,0,0,0,0,0|2,0,0]=3 17 B9R1.6 NC(=O)C1=CC=NC=C1 T0552 [1,0,0,0,0,0|2,0,0]=3 18 B9R1.6 NC(=O)C1=CN=CC=C1 T0934 [1,0,0,0,0,0|2,0,0]=3 19 B9R1.6 NC(=O)c1cnccn1 T1426 [1,0,0,0,0,0|3,0,0]=4 20 B9R1.6 NC(=S)C1=CC=NC=C1 T1365 [1,0,0,0,0,0|2,1,0]=4 21 B9R1.6 O=C(O)c1ccccc1 T0833 [1,0,0,0,0,0|1,0,0]=2 22 B9R1.6 O=C(O)c1ccccn1 T4850 [1,0,0,0,0,0|2,0,0]=3 23 B9R1.6 O=C(O)c1cccnc1 T0879 [1,0,0,0,0,0|2,0,0]=3 24 B9R1.6 O=C(O)c1ccncc1 Fr13756 [1,0,0,0,0,0|2,0,0]=3 25 B9R1.6 O=C(O)c1cnccn1 T0569 [1,0,0,0,0,0|3,0,0]=4 26 B9R1.6 O=C([O-])c1ccccc1 T8124 [1,0,0,0,0,0|1,0,0]=2 27 B9R1.6 O=C([O-])c1ccccn1 T4575 [1,0,0,0,0,0|2,0,0]=3 28 B11R1.21 CC(=O)c1ccc(O)c(O)c1 T3734 [0,1,0,0,0,0|0,0,0]=1 29 B11R1.21 CC1=C(O)C=C(C(C)C)C=C1 T4S1990 [0,1,0,0,0,0|1,0,1]=3 30 B11R1.21 CN1C=C(C(N)=O)C=CC1=O T8150 [0,1,0,0,0,0|3,0,0]=4 31 B11R1.21 Cc1cc(C(=O)O)ccc1O T5298 [0,1,0,0,0,0|2,0,0]=3 32 B11R1.21 Cn1cc(C(=O)O)ccc1=O T6981 [0,1,0,0,0,0|3,0,0]=4 33 B11R1.21 Nc1cc(C(=O)O)ccc1O T4770 [0,1,0,0,0,0|2,0,0]=3 34 B11R1.21 O=C(O)c1ccc(Br)c(O)c1 T7454 [0,1,0,0,0,0|1,0,0]=2 35 B11R1.21 O=C(O)c1ccc(O)c(O)c1 T0562 [0,1,0,0,0,0|1,0,0]=2 36 B11R1.23 COC(=O)c1cncc(C)c1 T0548 [0,1,0,0,0,0|2,0,0]=3 37 B11R1.74 O=C(O)c1cc(O)cc(Cl)c1 T7482 [0,1,0,0,0,0|1,0,0]=2 38 B11R1.74 O=C(O)c1cc(O)cc(O)c1 T0570 [0,1,0,0,0,0|1,0,0]=2 39 B11R1.159 C[C@@H](N)C1=CC=CC(Cl)=C1Cl T22956 [0,1,0,0,0,0|2,0,1]=4 40 B11R1.159 Cc1cccc(C(=O)O)c1O T1423 [0,1,0,0,0,0|2,0,0]=3 41 B11R1.159 Nc1c(O)cccc1C(=O)O T4707 [0,1,0,0,0,0|1,0,0]=2 42 B11R1.159 O=C(O)c1cccc(O)c1O T4810 [0,1,0,0,0,0|1,0,0]=2 43 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 TCS2170 [0,1,0,0,0,0|0,0,0]=1 44 B11R1.167 Nc1ccc(Cl)cc1C(=O)O T0567 [0,1,0,0,0,0|2,0,0]=3 45 B11R1.167 Nc1ccc(O)c(C(=O)O)c1 T0646 [0,1,0,0,0,0|2,0,0]=3 46 B11R1.167 O=C(O)c1cc(O)ccc1O T2857 [0,1,0,0,0,0|1,0,0]=2 47 B11R1.266 COc1cccc(C(=O)O)c1 T5982 [0,1,0,0,0,0|1,0,0]=2 48 B11R1.266 COc1cccc(C(N)=O)c1 T7439 [0,1,0,0,0,0|1,0,0]=2 49 B9R0.55 O=C(O)\C=C/C=C/C(=O)O T5588 [0,0,1,0,0,0|2,0,0]=3 50 B9R0.55 O=C(O)\C=C\C=C\C(=O)O T7154 [0,0,1,0,0,0|2,0,0]=3 51 B9R1.41 NC(=O)C1=C(O)NC=N1 T19214 [0,0,0,0,1,0|3,0,0]=4 52 B11R1.157 CC(=O)Nc1cccc(O)c1 T0914 [0,0,0,0,0,1|0,0,0]=1 53 B11R1.157 CC(=O)OC1=CC=CC(O)=C1 T0339 [0,0,0,0,0,1|0,0,0]=1 54 B11R1.157 O=C(O)Cc1cccc(O)c1 T4829 [0,0,0,0,0,1|1,0,0]=2 55 B11R1.565 CC(C)C1=CC=CC(=O)C=C1 T19475 [0,0,0,0,0,1|1,0,2]=4 56 B8R1.2 O=CC1=CC=CC=C1 TWO2659 [2,0,0,0,0,0|0,0,0]=2 57 B8R1.2 OCC1=CC=CC=C1 T0732 [2,0,0,0,0,0|0,0,2]=4 58 B8R1.4 Oc1cccc(O)n1 T4720 [2,0,0,0,0,0|1,0,1]=4 59 B10R1.2 COc1cccc(Cl)c1Cl T1358 [1,1,0,0,0,0|2,0,0]=4 60 B10R1.10 NCCC1=CC(O)=CC=C1 T11937L [1,1,0,0,0,0|0,0,1]=3 61 B10R1.176 O=Cc1ccc(O)c(O)c1 T3018 [1,1,0,0,0,0|0,0,0]=2 62 B10R1.13 CC(=O)C1=CC=C(O)C=C1 T3750 [1,1,0,0,0,0|0,0,0]=2 63 B10R1.13 Cc1ccc(C(=O)O)cc1 Fr14438 [1,1,0,0,0,0|1,0,0]=3 64 B10R1.13 NC(=O)c1ccc(N)nc1 T7545 [1,1,0,0,0,0|2,0,0]=4 65 B10R1.13 Nc1ccc(C(=O)O)cc1 T1311 [1,1,0,0,0,0|1,0,0]=3 66 B10R1.13 Nc1ccc(C(=O)O)cn1 T7919 [1,1,0,0,0,0|2,0,0]=4 67 B10R1.13 O=C(O)C1=CC=C(O)C=C1 T2989 [1,1,0,0,0,0|1,0,0]=3 68 B10R1.13 O=C(O)c1ccc(O)nc1 T4816 [1,1,0,0,0,0|2,0,0]=4 69 B10R1.13 O=C1C=CC(C(=O)O)=CO1 T7962 [1,1,0,0,0,0|2,0,0]=4 70 B10R1.15 C=CC(=O)C1=CC=CC=C1 T20607 [1,1,0,0,0,0|0,0,1]=3 71 B10R1.15 CNC(=O)c1cccnc1 T5233 [1,1,0,0,0,0|1,0,0]=3 72 B10R1.15 COC(=O)c1cccnc1 T5562 [1,1,0,0,0,0|1,0,0]=3 73 B10R1.15 NCC(O)c1ccccc1 T4873 [1,1,0,0,0,0|0,0,2]=4 74 B10R1.15 NNC(=O)C1=CC=CC=N1 T1374 [1,1,0,0,0,0|2,0,0]=4 75 B10R1.15 NNC(=O)c1cccnc1 T0664 [1,1,0,0,0,0|2,0,0]=4 76 B10R1.15 NNC(=O)c1ccncc1 T0972 [1,1,0,0,0,0|2,0,0]=4 77 B10R1.15 OCC(O)c1ccccc1 T1346 [1,1,0,0,0,0|0,0,2]=4 78 B10R1.28 NS(=O)(=O)C1=CC=CC=C1 T6781 [1,1,0,0,0,0|2,0,0]=4 79 B10R1.61 CC(=O)C1=CC=CC=C1O TCS1856 [1,1,0,0,0,0|0,0,0]=2 80 B10R1.61 Cc1ccccc1C(=O)O T8068 [1,1,0,0,0,0|1,0,0]=3 81 B10R1.61 NC(=O)C1=CC=CC=C1O T0004 [1,1,0,0,0,0|1,0,0]=3 82 B10R1.61 O=C(O)C1=NC=CC=C1S T12929 [1,1,0,0,0,0|2,0,0]=4 83 B10R1.61 O=C(O)c1ccccc1O T0649 [1,1,0,0,0,0|1,0,0]=3 84 B10R1.61 O=C(O)c1ncccc1O T5986 [1,1,0,0,0,0|2,0,0]=4 85 B10R1.61 O=C([O-])c1ccccc1O T0335 [1,1,0,0,0,0|1,0,0]=3 86 B10R1.61 O=C([O-])c1ccccc1[O-] T0424 [1,1,0,0,0,0|1,0,0]=3 87 B10R1.31 O=C(O)c1ccc(CO)o1 T5278 [0,1,0,0,1,0|2,0,0]=4 88 B12R1.19 CC(=O)NC1=CC(O)=C(O)C=C1 T19175 [0,1,0,0,0,1|0,0,0]=2 89 B12R1.19 O=C(O)Cc1ccc(O)c(O)c1 T4907 [0,1,0,0,0,1|1,0,0]=3 90 B12R1.127 O=C(O)CC1=C(O)C=CC(O)=C1 TCS2070 [0,1,0,0,0,1|1,0,0]=3 91 B12R1.225 C[C@H](N)[C@H](O)c1cccc(O)c1 T0279 [0,1,0,0,0,1|1,0,1]=4 92 B12R1.225 N[C@H](C(=O)O)C1=CC=CC(O)=C1 T23259 [0,1,0,0,0,1|1,0,0]=3 93 B12R1.225 O=C(O)C(O)c1cccc(O)c1 T7634 [0,1,0,0,0,1|1,0,0]=3 94 B12R1.438 COc1cccc(CC(=O)O)c1 Fr13883 [0,1,0,0,0,1|1,0,0]=3 95 B12R1.48 COC1=C(O)C=C(C(C)=O)C=C1 T10112 [0,2,0,0,0,0|0,0,0]=2 96 B12R1.48 COc1ccc(C(=O)O)cc1O T5767 [0,2,0,0,0,0|1,0,0]=3 97 B12R1.56 COc1cc(C(=O)O)ccc1O T9115 [0,2,0,0,0,0|1,0,0]=3 98 B12R1.56 COc1cc(C(C)=O)ccc1O T6391 [0,2,0,0,0,0|0,0,0]=2 99 B12R1.367 COC(=O)c1ccc(O)c(O)c1 T1368 [0,2,0,0,0,0|0,0,0]=2 100 B12R1.367 NCC(O)C1=CC=C(O)C(O)=C1 T13655 [0,2,0,0,0,0|0,0,2]=4 101 B12R1.367 NCC(O)c1ccc(O)c(O)c1 T21066 [0,2,0,0,0,0|0,0,2]=4 102 B12R1.367 NC[C@H](O)c1ccc(O)c(O)c1 T0871 [0,2,0,0,0,0|0,0,2]=4 103 B12R1.367 NC[C@H](O)c1ccc(O)c(O)c1 T1064 [0,2,0,0,0,0|0,0,2]=4 104 B12R1.367 NC[C@H](O)c1ccc(O)c(O)c1 T7044 [0,2,0,0,0,0|0,0,2]=4 105 B12R1.367 O=C(NO)c1ccc(O)c(O)c1 T7525 [0,2,0,0,0,0|1,0,0]=3 106 B12R1.367 OCC(O)c1ccc(O)c(O)c1 TQ0281 [0,2,0,0,0,0|0,0,2]=4 107 B12R1.893 O=C(O)c1ccc(O)c(O)c1O T8023 [0,2,0,0,0,0|1,0,0]=3 108 B12R1.1005 Cc1c(O)cc(C(=O)O)cc1O TN1239 [0,2,0,0,0,0|1,0,0]=3 109 B12R1.1005 O=C(O)c1cc(I)c(I)c(I)c1 T8618 [0,2,0,0,0,0|2,0,0]=4 110 B12R1.1005 O=C(O)c1cc(O)c(O)c(O)c1 T0877 [0,2,0,0,0,0|1,0,0]=3 111 B12R1.10 CC[N+](C)(C)c1cccc(O)c1 T5855 [0,2,0,0,0,0|2,0,0]=4 112 B12R1.17 CNC[C@H](O)c1cccc(O)c1 T0453 [0,2,0,0,0,0|0,0,2]=4 113 B12R1.358 COC(=O)c1cc(O)cc(O)c1 T1355 [0,2,0,0,0,0|0,0,0]=2 114 B12R1.511 NC1=C(Cl)C(C(=O)O)=CC(Cl)=C1 T14949 [0,2,0,0,0,0|2,0,0]=4 115 B12R1.128 CC(C)(C)c1cc(O)ccc1O T5364 [0,2,0,0,0,0|1,0,1]=4 116 B12R1.128 O=S(=O)(O)c1cc(O)ccc1O T0002 [0,2,0,0,0,0|2,0,0]=4 117 B12R1.128 O=S(=O)([O-])c1cc(O)ccc1O T5939 [0,2,0,0,0,0|2,0,0]=4 118 B12R1.453 COC1=CC(C(C)=O)=C(O)C=C1 T3760 [0,2,0,0,0,0|0,0,0]=2 119 B12R1.453 COc1ccc(O)c(C(=O)O)c1 T5888 [0,2,0,0,0,0|1,0,0]=3 120 B12R1.258 O=C(O)c1ccnc(C(=O)O)c1 T2167 [0,2,0,0,0,0|2,0,0]=4 121 B10R1.66 CC(=O)OCc1ccco1 T8088 [0,0,1,1,0,0|1,0,1]=4 122 B12R2.606 O=c1oc2cc(O)ccc2s1 T0515 [0,0,0,1,0,1|1,0,0]=3 123 B8R1.1 CC1=CC=C(C=O)O1 TCP2934 [1,0,0,0,1,0|2,0,0]=4 124 B8R1.7 O=C(O)c1ccco1 T5544 [1,0,0,0,1,0|2,0,0]=4 125 B8R1.7 O=C(O)c1ccoc1 T5277 [1,0,0,0,1,0|2,0,0]=4 126 B10R1.18 CC(=O)Oc1ccccc1 T0650 [1,0,0,0,0,1|0,0,0]=2 127 B10R1.18 O=C(O)Cc1cccnc1 T1366 [1,0,0,0,0,1|2,0,0]=4 128 B12R1.226 O=C(O)CCc1cccc(O)c1 T7437 [0,0,0,0,0,2|1,0,0]=3 129 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 T7453 [0,0,0,0,0,2|1,0,0]=3