0 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,0|1,0,2]=3 1 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,0|2,0,0]=2 2 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,0,0,0,0,0|1,0,3]=4 3 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,0,0,0,0,0|1,0,1]=2 4 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,0|1,0,0]=1 5 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [1,0,0,0,0,0|2,0,1]=4 6 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,0,0,0,0,0|2,0,1]=4 7 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,0,0,0,0,0|2,0,0]=3 8 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [1,0,0,0,0,0|1,0,1]=3 10 B10R1.17 N#CSCC1=CC=CC=C1 HMDB0034273 [1,0,0,0,0,0|2,0,1]=4 11 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,0,0,0,0,0|0,0,2]=3 12 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [1,0,0,0,0,0|0,0,0]=1 13 B10R1.17 O=COCC1=CC=CC=C1 HMDB0041485 [1,0,0,0,0,0|1,0,0]=2 14 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,0,0,0,0,0|0,0,3]=4 15 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,0,0,0,0,0|0,0,3]=4 16 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [1,0,0,0,0,0|0,0,1]=2 17 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [1,0,0,0,0,0|1,0,1]=3 18 B10R1.17 S=C=NCC1=CC=CC=C1 HMDB0033969 [1,0,0,0,0,0|1,1,1]=4 19 B12R1.21 CC(=O)CCC1=CC=C(C)C=C1 HMDB0036183 [0,1,0,0,0,0|1,0,0]=2 20 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 HMDB0033723 [0,1,0,0,0,0|1,0,0]=2 21 B12R1.21 CC(=O)OCC1=CC=C(C)C=C1 HMDB0040460 [0,1,0,0,0,0|2,0,0]=3 22 B12R1.21 CN(C)CCC1=CC=C(O)C=C1 HMDB0004366 [0,1,0,0,0,0|3,0,0]=4 23 B12R1.21 OC(=O)/C=C\C1=CC=C(O)C=C1 HMDB0030677 [0,1,0,0,0,0|0,0,2]=3 24 B12R1.27 CC(CCC1=CC=CC=C1)C=O HMDB0032415 [0,1,0,0,0,0|1,0,1]=3 25 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,1,0,0,0,0|2,0,0]=3 26 B12R1.27 COC(=O)/C=C\C1=CC=CC=C1 HMDB0033833 [0,1,0,0,0,0|0,0,2]=3 27 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,1,0,0,0,0|0,0,0]=1 28 B12R1.27 NCC(=O)OCC1=CC=CC=C1 HMDB0033374 [0,1,0,0,0,0|2,0,0]=3 29 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,0|1,0,2]=4 30 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [0,1,0,0,0,0|1,0,0]=2 31 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(O)=O HMDB0000159 [0,1,0,0,0,0|0,0,0]=1 32 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,1,0,0,0,0|2,0,0]=3 33 B12R1.125 CC(=O)OCC1=CC=CC=C1C HMDB0041472 [0,1,0,0,0,0|2,0,0]=3 34 B12R1.125 OC(=O)/C=C\C1=CC=CC=C1O HMDB0041592 [0,1,0,0,0,0|0,0,2]=3 35 B12R1.125 OC(=O)CCC1=CC=CC=C1O HMDB0033752 [0,1,0,0,0,0|0,0,0]=1 36 B12R1.226 CC(=O)OCC1=CC=CC(C)=C1 HMDB0041473 [0,1,0,0,0,0|2,0,0]=3 37 B12R1.891 CC(C)(O)CCC1=CC=CC=C1 HMDB0031866 [0,1,0,0,0,0|1,0,1]=3 38 B12R1.891 OS(=O)(=O)OCC1=CC=CC=C1 HMDB0034782 [0,1,0,0,0,0|2,0,0]=3 39 B12R2.24 O=C1CCC2=CC=CC=C2O1 HMDB0036626 [0,0,0,1,0,0|0,0,0]=1 40 B12R2.24 O=C1COC2=CC=CC=C2O1 HMDB0040528 [0,0,0,1,0,0|1,0,0]=2 41 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [0,0,0,0,1,0|2,0,0]=3 42 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [0,0,0,0,1,0|2,0,0]=3 43 B10R1.66 CC(=O)OCC1=CC=CO1 HMDB0034246 [0,0,0,0,1,0|3,0,0]=4 44 B10R1.66 CC(=O)SCC1=CC=CO1 HMDB0035088 [0,0,0,0,1,0|3,0,0]=4 45 B12R1.252 CC(=O)OCCC1=CC=CC=C1 HMDB0033945 [0,0,0,0,0,1|1,0,0]=2 46 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [2,0,0,0,0,0|1,0,1]=4 47 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [2,0,0,0,0,0|1,0,1]=4 48 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [2,0,0,0,0,0|1,0,1]=4 49 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [2,0,0,0,0,0|1,0,1]=4 50 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [2,0,0,0,0,0|0,0,0]=2 51 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [2,0,0,0,0,0|0,1,0]=3 52 B11R1.1 CC1=CC=C(/C=C/C=O)C=C1 HMDB0029640 [1,1,0,0,0,0|0,0,2]=4 53 B11R1.1 OC1=CC=C(/C=C/C=O)C=C1 HMDB0040986 [1,1,0,0,0,0|0,0,2]=4 54 B11R1.1 OCCCC1=CC=C(O)C=C1 HMDB0032599 [1,1,0,0,0,0|0,0,1]=3 55 B11R1.16 CC(OC=O)C1=CC=CC=C1 HMDB0037715 [1,1,0,0,0,0|1,0,0]=3 56 B11R1.17 OC1=CC=CC=C1/C=C/C=O HMDB0031725 [1,1,0,0,0,0|0,0,2]=4 57 B11R1.28 O=C/C=C/CC1=CC=CC=C1 HMDB0029602 [1,1,0,0,0,0|0,0,1]=3 58 B11R1.28 O=COCCC1=CC=CC=C1 HMDB0040428 [1,1,0,0,0,0|0,0,0]=2 59 B11R1.28 S=C=NCCC1=CC=CC=C1 HMDB0038445 [1,1,0,0,0,0|0,1,1]=4 60 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [1,1,0,0,0,0|0,0,2]=4 61 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,1,0|2,0,0]=4 62 B11R1.20 OC(=O)CC1=CC=C(O)C=C1 HMDB0000020 [0,1,0,0,1,0|0,0,0]=2 63 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 HMDB0035243 [0,1,0,0,1,0|1,0,1]=4 64 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,1,0|2,0,0]=4 65 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,1,0,0,1,0|1,0,1]=4 66 B11R1.35 NC(CN1C=CC=N1)C(O)=O HMDB0034267 [0,1,0,0,1,0|2,0,0]=4 67 B11R1.35 N[C@@H](CC1=CN=CN1)C(O)=O HMDB0000177 [0,1,0,0,1,0|2,0,0]=4 68 B13R1.718 CCC(=O)OCCC1=CC=CC=C1 HMDB0035013 [0,1,0,0,0,1|1,0,0]=3 69 B13R1.718 COC(=O)CCCC1=CC=CC=C1 HMDB0036385 [0,1,0,0,0,1|0,0,0]=2 70 B13R1.3 COC1=CC=C(CCC(C)=O)C=C1 HMDB0033597 [0,2,0,0,0,0|1,0,0]=3 71 B13R1.3 COC1=CC=C(COC(C)=O)C=C1 HMDB0033761 [0,2,0,0,0,0|2,0,0]=4 72 B13R1.132 CC(CC(C)=O)C1=CC=C(C)C=C1 HMDB0034177 [0,2,0,0,0,0|1,0,0]=3 73 B13R1.133 NC(CC1=CC=C(N)C=C1)C(O)=O HMDB0030397 [0,2,0,0,0,0|0,0,0]=2 74 B13R1.11 CCC(=O)OC(C)C1=CC=CC=C1 HMDB0040287 [0,2,0,0,0,0|2,0,0]=4 75 B13R1.42 CCCC(=O)OCC1=CC=CC=C1 HMDB0033376 [0,2,0,0,0,0|2,0,0]=4 76 B13R1.42 CCOC(=O)/C=C\C1=CC=CC=C1 HMDB0033834 [0,2,0,0,0,0|0,0,2]=4 77 B13R1.42 CCOC(=O)CCC1=CC=CC=C1 HMDB0040411 [0,2,0,0,0,0|0,0,0]=2 78 B13R1.254 CCC(C)(O)CCC1=CC=CC=C1 HMDB0031731 [0,2,0,0,0,0|1,0,1]=4 79 B13R1.202 OC(CC1=C(O)C=CC=C1)C(O)=O HMDB0033624 [0,2,0,0,0,0|0,0,0]=2 80 B13R1.150 OC(=O)C=CC1=C(O)C(O)=CC=C1 HMDB0032057 [0,2,0,0,0,0|0,0,2]=4 81 B13R1.3420 OC(=O)/C=C\C1=CC(O)=CC(O)=C1 HMDB0032131 [0,2,0,0,0,0|0,0,2]=4 82 B11R2.1 O=C1NSC2=CC=CC=C12 HMDB0034413 [1,0,0,1,0,0|2,0,0]=4 83 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [1,0,0,1,0,0|1,0,0]=3 84 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,0,0,1,1,0|2,0,0]=4 85 B11R2.10 O=C1NC2=CC=CC=C2O1 HMDB0032931 [0,0,0,1,1,0|1,0,0]=3 86 B13R2.10 CC1COC(O1)C2=CC=CC=C2 HMDB0037160 [0,0,0,1,0,1|1,0,1]=4 87 B13R2.155 OC1=CC2=C(C=C1)C=CC(=O)O2 HMDB0029865 [0,1,0,1,0,0|0,0,2]=4 88 B13R2.33 O=C1CCC2=CC=CC=C2OC1 HMDB0029714 [0,1,0,1,0,0|0,0,0]=2 89 B13R2.369 OC1OC2=CC=CC=C2NC1=O HMDB0038318 [0,1,0,1,0,0|2,0,0]=4 90 B13R2.3683 CC1=CC2=C(OC(=O)C=C2)C=C1 HMDB0032394 [0,1,0,1,0,0|0,0,2]=4 91 B9R1.12 O=CSCC1=CC=CO1 HMDB0037731 [1,0,0,0,1,0|2,0,0]=4 92 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,0,0,0,2,0|1,0,0]=3 93 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,0,0,0,2,0|2,0,0]=4 94 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,0,0,0,2,0|2,0,0]=4 95 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,2,0|1,0,1]=4 96 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [0,0,0,0,2,0|0,0,0]=2 97 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,2,0|1,0,0]=3 98 B9R1.13 CC(=O)CC1=CC=CO1 HMDB0032917 [0,0,0,0,2,0|2,0,0]=4 99 B9R1.13 OC(=O)CN1C=CN=C1 HMDB0029736 [0,0,0,0,2,0|2,0,0]=4 100 B13R1.337 CC(=O)/C=C/CCC1=CC=CC=C1 HMDB0031622 [0,0,0,0,0,2|1,0,0]=3 101 B13R1.337 CC(=O)OC/C=C\C1=CC=CC=C1 HMDB0029699 [0,0,0,0,0,2|1,0,1]=4 102 B13R1.337 CC(=O)OCCCC1=CC=CC=C1 HMDB0033386 [0,0,0,0,0,2|1,0,0]=3