0 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [0,0,0,0,0,0|2,0,0]=2 1 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,0,0,0,0,0|3,0,1]=4 2 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,0,0,0,0,0|2,0,0]=3 4 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,0|2,0,1]=4 5 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|2,0,0]=3 6 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [1,0,0,0,0,0|3,0,0]=4 7 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [1,0,0,0,0,0|1,0,1]=3 8 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [1,0,0,0,0,0|0,0,1]=2 9 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,0,0,0,0,0|0,1,1]=3 10 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,0,0|2,0,0]=3 11 B11R1.20 OC(=O)CC1=CC=C(O)C=C1 HMDB0000020 [0,1,0,0,0,0|0,0,0]=1 12 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 HMDB0035243 [0,1,0,0,0,0|1,0,1]=3 13 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,1,0,0,0,0|3,0,0]=4 14 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,1,0,0,0,0|1,0,1]=3 15 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,1,0,0,0,0|0,0,0]=1 16 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,0,0|2,0,0]=3 17 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,1,0,0,0,0|1,0,1]=3 18 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,0,0,1,0,0|2,0,0]=3 19 B11R2.10 CC1=NC2=CC=CC=C2S1 HMDB0033001 [0,0,0,1,0,0|2,1,0]=4 20 B11R2.10 O=C1NC2=CC=CC=C2O1 HMDB0032931 [0,0,0,1,0,0|1,0,0]=2 21 B11R2.10 S=C1NC2=C(S1)C=CC=C2 HMDB0030524 [0,0,0,1,0,0|1,2,0]=4 22 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,0,0,0,1,0|1,0,0]=2 23 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,0,0,0,1,0|2,0,0]=3 24 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,0,0,0,1,0|2,0,0]=3 25 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,0,0,0,1,0|3,0,0]=4 26 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [0,0,0,0,1,0|2,0,1]=4 27 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,1,0|1,0,1]=3 28 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,0,0,0,1,0|1,1,1]=4 29 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [0,0,0,0,1,0|0,0,0]=1 30 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,1,0|1,0,0]=2 31 B9R1.13 CC(=O)CC1=CC=CO1 HMDB0032917 [0,0,0,0,1,0|2,0,0]=3 32 B9R1.13 OC(=O)CN1C=CN=C1 HMDB0029736 [0,0,0,0,1,0|2,0,0]=3 33 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,1|1,0,1]=3 34 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,1|1,0,0]=2 35 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,0,0,0,0,1|1,0,2]=4 36 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,0,0,0,0,1|1,0,1]=3 37 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,1|0,0,0]=1 38 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|0,0,1]=3 39 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [2,0,0,0,0,0|0,0,1]=3 40 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,1]=4 41 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [2,0,0,0,0,0|1,0,1]=4 42 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [2,0,0,0,0,0|1,0,1]=4 43 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [2,0,0,0,0,0|1,0,0]=3 44 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|0,1,0]=3 45 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [2,0,0,0,0,0|1,1,0]=4 46 B10R0.74 COC(=O)CC/C=C/CC=C HMDB0040285 [0,1,1,0,0,0|0,0,2]=4 47 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [1,1,0,0,0,0|1,0,1]=4 48 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [1,1,0,0,0,0|0,0,0]=2 49 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [1,1,0,0,0,0|1,0,1]=4 50 B10R1.1 OC1=CC=C(CC#N)C=C1 HMDB0029757 [1,1,0,0,0,0|1,0,1]=4 51 B10R1.1 OC1=CC=C(CC=C)C=C1 HMDB0034107 [1,1,0,0,0,0|1,0,0]=3 52 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|1,0,1]=4 53 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|1,0,1]=4 54 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [1,1,0,0,0,0|0,0,0]=2 55 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [1,1,0,0,0,0|0,0,1]=3 56 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [1,1,0,0,0,0|1,0,1]=4 57 B10R1.15 OC(C#N)C1=CC=CC=C1 HMDB0034666 [1,1,0,0,0,0|1,0,1]=4 58 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,1,0,0,0,0|1,0,1]=4 59 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,1,0,0,0,0|0,0,1]=3 60 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [1,1,0,0,0,0|1,1,0]=4 61 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.17 N#CSCC1=CC=CC=C1 HMDB0034273 [1,1,0,0,0,0|1,0,1]=4 63 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,1,0,0,0,0|0,0,1]=3 64 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [1,1,0,0,0,0|0,0,0]=2 65 B10R1.17 O=COCC1=CC=CC=C1 HMDB0041485 [1,1,0,0,0,0|0,0,0]=2 66 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,1,0,0,0,0|0,0,1]=3 67 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,1,0,0,0,0|0,0,1]=3 68 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [1,1,0,0,0,0|0,0,1]=3 69 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [1,1,0,0,0,0|0,0,1]=3 70 B10R1.17 S=C=NCC1=CC=CC=C1 HMDB0033969 [1,1,0,0,0,0|0,1,1]=4 71 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,1,0,0,1,0|2,0,0]=4 72 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,1,0,0,1,0|1,0,0]=3 73 B10R1.13 CC(=O)C1=NC=C(C)C=C1 HMDB0040222 [0,1,0,0,1,0|2,0,0]=4 74 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [0,1,0,0,1,0|1,0,1]=4 75 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,1,0,0,1,0|0,0,0]=2 76 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,1,0|1,0,0]=3 77 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,1,0|1,0,0]=3 78 B10R1.61 CC(=O)C1=CC=NC=C1C HMDB0040224 [0,1,0,0,1,0|2,0,0]=4 79 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,1,0,0,1,0|1,0,0]=3 80 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [0,1,0,0,1,0|2,0,0]=4 81 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [0,1,0,0,1,0|2,0,0]=4 82 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [0,1,0,0,1,0|2,0,0]=4 83 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,1,0,0,1,0|1,0,1]=4 84 B12R1.21 CC(=O)CCC1=CC=C(C)C=C1 HMDB0036183 [0,1,0,0,0,1|1,0,0]=3 85 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 HMDB0033723 [0,1,0,0,0,1|1,0,0]=3 86 B12R1.21 CC(=O)OCC1=CC=C(C)C=C1 HMDB0040460 [0,1,0,0,0,1|1,0,0]=3 87 B12R1.21 OC(=O)/C=C\C1=CC=C(O)C=C1 HMDB0030677 [0,1,0,0,0,1|0,0,1]=3 88 B12R1.27 CC(CCC1=CC=CC=C1)C=O HMDB0032415 [0,1,0,0,0,1|1,0,1]=4 89 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,1,0,0,0,1|1,0,0]=3 90 B12R1.27 COC(=O)/C=C\C1=CC=CC=C1 HMDB0033833 [0,1,0,0,0,1|0,0,1]=3 91 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,1,0,0,0,1|0,0,0]=2 92 B12R1.27 NCC(=O)OCC1=CC=CC=C1 HMDB0033374 [0,1,0,0,0,1|1,0,0]=3 93 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,1|1,0,1]=4 94 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [0,1,0,0,0,1|1,0,0]=3 95 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(O)=O HMDB0000159 [0,1,0,0,0,1|0,0,0]=2 96 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,1,0,0,0,1|1,0,0]=3 97 B12R1.125 CC(=O)OCC1=CC=CC=C1C HMDB0041472 [0,1,0,0,0,1|1,0,0]=3 98 B12R1.125 OC(=O)/C=C\C1=CC=CC=C1O HMDB0041592 [0,1,0,0,0,1|0,0,1]=3 99 B12R1.125 OC(=O)CCC1=CC=CC=C1O HMDB0033752 [0,1,0,0,0,1|0,0,0]=2 100 B12R1.226 CC(=O)OCC1=CC=CC(C)=C1 HMDB0041473 [0,1,0,0,0,1|1,0,0]=3 101 B12R1.891 CC(C)(O)CCC1=CC=CC=C1 HMDB0031866 [0,1,0,0,0,1|1,0,1]=4 102 B12R1.891 OS(=O)(=O)OCC1=CC=CC=C1 HMDB0034782 [0,1,0,0,0,1|1,0,0]=3 103 B12R1.4 COC1=CC=C(CC(C)=O)C=C1 HMDB0032891 [0,2,0,0,0,0|1,0,0]=3 104 B12R1.19 CC(=O)CC1=CC(O)=C(O)C=C1 HMDB0031132 [0,2,0,0,0,0|1,0,0]=3 105 B12R1.20 CC(C(O)=O)C1=CC=C(O)C=C1 HMDB0041683 [0,2,0,0,0,0|0,0,0]=2 106 B12R1.49 CC(CC1=CC=C(C)C=C1)C=O HMDB0031856 [0,2,0,0,0,0|1,0,1]=4 107 B12R1.32 CCCC(=O)OC1=CC=CC=C1 HMDB0041612 [0,2,0,0,0,0|2,0,0]=4 108 B12R1.32 CCCC(O)CC1=CC=CC=C1 HMDB0031625 [0,2,0,0,0,0|1,0,1]=4 109 B12R1.32 CCOC(=O)CC1=CC=CC=C1 HMDB0032618 [0,2,0,0,0,0|0,0,0]=2 110 B12R1.118 COC(CC1=CC=CC=C1)OC HMDB0032615 [0,2,0,0,0,0|0,0,2]=4 111 B12R1.371 CC(CC1=CC=CC=C1C)C=O HMDB0040245 [0,2,0,0,0,0|1,0,1]=4 112 B12R1.75 COC1=CC=CC=C1OC(C)=O HMDB0032030 [0,2,0,0,0,0|2,0,0]=4 113 B12R1.151 NC1=C(OS(O)(=O)=O)C=CC=C1 HMDB0061116 [0,2,0,0,0,0|2,0,0]=4 114 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [1,0,0,1,0,0|0,0,1]=3 115 B10R2.7 S1C=NC2=CC=CC=C12 HMDB0032930 [1,0,0,1,0,0|1,1,0]=4 116 B12R2.24 O=C1CCC2=CC=CC=C2O1 HMDB0036626 [0,0,0,1,0,1|0,0,0]=2 117 B12R2.24 O=C1COC2=CC=CC=C2O1 HMDB0040528 [0,0,0,1,0,1|0,0,0]=2 118 B12R2.18 CC1=C(C)C2=CC=CC=C2O1 HMDB0033176 [0,1,0,1,0,0|1,0,1]=4 119 B12R2.32 O=CC1=CC2=CC=CC=C2O1 HMDB0033183 [0,1,0,1,0,0|0,0,1]=3 120 B8R1.7 CC(=O)C1=CC=CN1 HMDB0035882 [0,0,0,0,2,0|2,0,0]=4 121 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [0,0,0,0,2,0|2,0,0]=4 122 B8R1.7 CC(=O)C1=CC=CS1 HMDB0033133 [0,0,0,0,2,0|2,0,0]=4 123 B8R1.7 CC(=O)C1=CSC=C1 HMDB0033134 [0,0,0,0,2,0|2,0,0]=4 124 B12R1.252 CC(=O)OCCC1=CC=CC=C1 HMDB0033945 [0,0,0,0,0,2|1,0,0]=3