0 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,0,0,0,0,0|0,0,0]=0 1 B12R1.27 COC(=O)/C=C\C1=CC=CC=C1 HMDB0033833 [0,0,0,0,0,0|2,0,1]=3 2 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,0,0,0,0,0|2,0,0]=2 3 B12R1.27 NCC(=O)OCC1=CC=CC=C1 HMDB0033374 [0,0,0,0,0,0|1,0,0]=1 4 B11R1.28 CCCCCC1=CN=CC=C1 HMDB0034886 [1,0,0,0,0,0|2,0,1]=4 5 B11R1.28 CCCCCC1=NC=CC=C1 HMDB0034893 [1,0,0,0,0,0|2,0,1]=4 6 B11R1.28 O=C/C=C/CC1=CC=CC=C1 HMDB0029602 [1,0,0,0,0,0|2,0,1]=4 7 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [1,0,0,0,0,0|1,0,1]=3 8 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [1,0,0,0,0,0|0,0,0]=1 9 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [1,0,0,0,0,0|1,0,2]=4 10 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [1,0,0,0,0,0|3,0,0]=4 11 B13R1.11 CCC(=O)OC(C)C1=CC=CC=C1 HMDB0040287 [0,1,0,0,0,0|0,0,0]=1 12 B13R1.42 CCCC(=O)OCC1=CC=CC=C1 HMDB0033376 [0,1,0,0,0,0|0,0,0]=1 13 B13R1.42 CCOC(=O)/C=C\C1=CC=CC=C1 HMDB0033834 [0,1,0,0,0,0|1,0,1]=3 14 B13R1.42 CCOC(=O)CCC1=CC=CC=C1 HMDB0040411 [0,1,0,0,0,0|1,0,0]=2 15 B13R1.254 CCC(C)(O)CCC1=CC=CC=C1 HMDB0031731 [0,1,0,0,0,0|1,0,2]=4 16 B13R1.351 CC(C)C(=O)OCC1=CC=CC=C1 HMDB0031250 [0,1,0,0,0,0|0,0,0]=1 17 B13R2.10 CC1COC(O1)C2=CC=CC=C2 HMDB0037160 [0,0,0,1,0,0|2,0,1]=4 18 B13R2.33 O=C1CCC2=CC=CC=C2OC1 HMDB0029714 [0,0,0,1,0,0|2,0,0]=3 19 B11R1.25 CCC(=O)OCC1=CC=CO1 HMDB0037728 [0,0,0,0,1,0|1,0,0]=2 20 B11R1.25 CCC(=O)SCC1=CC=CO1 HMDB0037732 [0,0,0,0,1,0|1,1,0]=3 21 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,0,0,0,1,0|1,0,0]=2 22 B13R1.718 CCC(=O)OCCC1=CC=CC=C1 HMDB0035013 [0,0,0,0,0,1|0,0,0]=1 23 B13R1.718 COC(=O)CCCC1=CC=CC=C1 HMDB0036385 [0,0,0,0,0,1|2,0,0]=3 24 B10R0.71 CC/C=C\C/C=C/C=C/C=O HMDB0032213 [1,0,1,0,0,0|2,0,0]=4 25 B10R0.71 CC/C=C\C/C=C\C=C\C=O HMDB0033544 [1,0,1,0,0,0|2,0,0]=4 26 B10R0.71 CCCCC/C=C\C=C\C=C HMDB0030944 [1,0,1,0,0,0|1,0,1]=4 27 B10R0.74 CCC(=O)OC/C=C/C=C/C HMDB0032314 [1,0,1,0,0,0|0,0,1]=3 28 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [2,0,0,0,0,0|1,0,1]=4 29 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [2,0,0,0,0,0|0,0,0]=2 30 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [2,0,0,0,0,0|1,0,1]=4 31 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [2,0,0,0,0,0|1,1,0]=4 32 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [2,0,0,0,0,0|1,0,1]=4 33 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [2,0,0,0,0,0|1,0,0]=3 34 B10R1.17 O=COCC1=CC=CC=C1 HMDB0041485 [2,0,0,0,0,0|0,0,0]=2 35 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [2,0,0,0,0,0|1,0,1]=4 36 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [2,0,0,0,0,0|1,0,1]=4 37 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [2,0,0,0,0,0|1,0,1]=4 38 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [2,0,0,0,0,0|1,0,1]=4 39 B12R1.8 CCCCOCC1=CC=CC=C1 HMDB0031311 [1,1,0,0,0,0|0,0,1]=3 40 B12R1.8 OCCCCCC1=CC=CC=C1 HMDB0031624 [1,1,0,0,0,0|1,0,1]=4 41 B12R1.30 CCCOC(=O)C1=CC=CC=C1 HMDB0031761 [1,1,0,0,0,0|0,0,2]=4 42 B12R1.32 CCCC(O)CC1=CC=CC=C1 HMDB0031625 [1,1,0,0,0,0|1,0,1]=4 43 B12R1.32 CCOC(=O)CC1=CC=CC=C1 HMDB0032618 [1,1,0,0,0,0|2,0,0]=4 44 B12R1.21 CC(=O)CCC1=CC=C(C)C=C1 HMDB0036183 [1,1,0,0,0,0|1,0,0]=3 45 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 HMDB0033723 [1,1,0,0,0,0|1,0,0]=3 46 B12R1.21 CC(=O)OCC1=CC=C(C)C=C1 HMDB0040460 [1,1,0,0,0,0|0,0,0]=2 47 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [1,1,0,0,0,0|1,0,1]=4 48 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [1,1,0,0,0,0|1,0,0]=3 49 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(O)=O HMDB0000159 [1,1,0,0,0,0|2,0,0]=4 50 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [1,1,0,0,0,0|0,0,0]=2 51 B12R1.125 CC(=O)OCC1=CC=CC=C1C HMDB0041472 [1,1,0,0,0,0|0,0,0]=2 52 B12R1.125 OC(=O)CCC1=CC=CC=C1O HMDB0033752 [1,1,0,0,0,0|2,0,0]=4 53 B12R1.226 CC(=O)OCC1=CC=CC(C)=C1 HMDB0041473 [1,1,0,0,0,0|0,0,0]=2 54 B12R1.891 OS(=O)(=O)OCC1=CC=CC=C1 HMDB0034782 [1,1,0,0,0,0|2,0,0]=4 55 B12R1.51 CCCC(=O)OCC1=CC=CO1 HMDB0037729 [0,1,0,0,1,0|1,0,0]=3 56 B12R1.51 CCOC(=O)CCC1=CC=CO1 HMDB0032921 [0,1,0,0,1,0|2,0,0]=4 57 B14R1.520 CCCC(=O)OCCC1=CC=CC=C1 HMDB0035014 [0,1,0,0,0,1|0,0,0]=2 58 B14R1.520 CCOC(=O)CCCC1=CC=CC=C1 HMDB0031618 [0,1,0,0,0,1|1,0,0]=3 59 B14R1.756 C/C=C(/C)C(=O)OCC1=CC=CC=C1 HMDB0037627 [0,1,0,0,0,1|1,0,1]=4 60 B14R1.756 C/C=C(\C)C(=O)OCC1=CC=CC=C1 HMDB0032177 [0,1,0,0,0,1|1,0,1]=4 61 B14R1.6449 CC(C)C(=O)OCCC1=CC=CC=C1 HMDB0035015 [0,1,0,0,0,1|0,0,0]=2 62 B14R1.29 CCCC(=O)OC(C)C1=CC=CC=C1 HMDB0037717 [0,2,0,0,0,0|0,0,0]=2 63 B14R1.29 CCOC(=O)CC(=O)C1=CC=CC=C1 HMDB0040268 [0,2,0,0,0,0|1,0,1]=4 64 B14R1.415 CC(C)C(=O)OC(C)C1=CC=CC=C1 HMDB0037716 [0,2,0,0,0,0|0,0,0]=2 65 B14R1.5 CCC(=O)/C=C/C1=CC=C(OC)C=C1 HMDB0030905 [0,2,0,0,0,0|1,0,1]=4 66 B14R1.5 CCC(=O)OCC1=CC=C(OC)C=C1 HMDB0034990 [0,2,0,0,0,0|0,0,0]=2 67 B14R1.502 CCOC(=O)COC1=CC=C(C)C=C1 HMDB0034206 [0,2,0,0,0,0|2,0,0]=4 68 B14R1.156 CCCOC(=O)/C=C\C1=CC=CC=C1 HMDB0037700 [0,2,0,0,0,0|1,0,1]=4 69 B14R1.818 CC(=O)CC(=O)OCC1=CC=CC=C1 HMDB0040446 [0,2,0,0,0,0|0,0,0]=2 70 B14R1.818 CC(C)CC(=O)OCC1=CC=CC=C1 HMDB0032043 [0,2,0,0,0,0|0,0,0]=2 71 B14R1.818 CC(C)OC(=O)/C=C\C1=CC=CC=C1 HMDB0037701 [0,2,0,0,0,0|1,0,1]=4 72 B12R2.24 O=C1CCC2=CC=CC=C2O1 HMDB0036626 [1,0,0,1,0,0|2,0,0]=4 73 B12R2.18 CC1=C(C)C2=CC=CC=C2O1 HMDB0033176 [0,0,0,1,1,0|1,0,1]=4 74 B12R2.32 CCC1=NC2=CC=CC=C2S1 HMDB0040034 [0,0,0,1,1,0|1,1,0]=4 75 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [1,0,0,0,1,0|0,0,0]=2 76 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [1,0,0,0,1,0|2,0,0]=4 77 B10R1.66 CC(=O)OCC1=CC=CO1 HMDB0034246 [1,0,0,0,1,0|1,0,0]=3 78 B10R1.66 CC(=O)SCC1=CC=CO1 HMDB0035088 [1,0,0,0,1,0|1,1,0]=4 79 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,0,0,0,2,0|0,0,0]=2 80 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,0,0,0,2,0|0,0,2]=4 81 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [0,0,0,0,2,0|1,0,0]=3 82 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,0,0,0,2,0|2,0,0]=4 83 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,0,0,0,2,0|1,0,0]=3 84 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,0,0,0,2,0|1,0,0]=3 85 B14R1.716 CCC(=O)OC/C=C\C1=CC=CC=C1 HMDB0041315 [0,0,0,0,0,2|0,0,0]=2 86 B14R1.716 CCC(=O)OCCCC1=CC=CC=C1 HMDB0036388 [0,0,0,0,0,2|0,0,0]=2