0 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,0|1,0,1]=2 1 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,0|0,0,0]=0 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|1,0,2]=3 4 B11R1.91 OC(=O)/C=C/C1=CC=CC=C1 HMDB0000930 [0,0,0,0,0,0|2,0,1]=3 5 B11R1.91 OC(=O)/C=C\C1=CC=CC=C1 HMDB0000567 [0,0,0,0,0,0|2,0,1]=3 6 B11R1.91 OC(=O)CCC1=CC=CC=C1 HMDB0000764 [0,0,0,0,0,0|2,0,0]=2 7 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,0|3,0,0]=3 8 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,0,0,0,0,0|0,0,1]=2 9 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,0,0,0,0,0|2,0,0]=3 10 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,0,0,0,0,0|1,0,1]=3 11 B12R1.21 OC(=O)/C=C/C1=CC=C(O)C=C1 HMDB0002035 [0,1,0,0,0,0|2,0,1]=4 12 B12R1.21 OC(=O)/C=C\C1=CC=C(O)C=C1 HMDB0030677 [0,1,0,0,0,0|2,0,1]=4 13 B12R1.21 OC(=O)CCC1=CC=C(O)C=C1 HMDB0002199 [0,1,0,0,0,0|2,0,0]=3 14 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,1,0,0,0,0|0,0,0]=1 15 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,1,0,0,0,0|1,0,0]=2 16 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,0|1,0,1]=3 17 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [0,1,0,0,0,0|1,0,0]=2 18 B12R1.43 OC(=O)C(/O)=C/C1=CC=CC=C1 HMDB0012225 [0,1,0,0,0,0|2,0,1]=4 19 B12R1.43 OC(=O)C(=O)CC1=CC=CC=C1 HMDB0000205 [0,1,0,0,0,0|2,0,0]=3 20 B12R1.43 OC(CC1=CC=CC=C1)C(O)=O HMDB0000779 [0,1,0,0,0,0|2,0,0]=3 21 B12R1.43 O[C@H](CC1=CC=CC=C1)C(O)=O HMDB0000748 [0,1,0,0,0,0|2,0,0]=3 22 B12R1.43 [C@H](O)(CC1=CC=CC=C1)C(O)=O HMDB0000563 [0,1,0,0,0,0|2,0,0]=3 23 B12R1.107 CC(C)OC(=O)C1=CC=CC=C1 HMDB0032038 [0,1,0,0,0,0|1,0,2]=4 24 B12R1.107 CC(CC(O)=O)C1=CC=CC=C1 HMDB0001955 [0,1,0,0,0,0|2,0,0]=3 25 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,1,0,0,0,0|0,0,0]=1 26 B12R1.125 OC(=O)/C=C/C1=CC=CC=C1O HMDB0002641 [0,1,0,0,0,0|2,0,1]=4 27 B12R1.226 OC(=O)/C=C/C1=CC=CC(O)=C1 HMDB0001713 [0,1,0,0,0,0|2,0,1]=4 28 B12R1.891 CC(C)(O)CCC1=CC=CC=C1 HMDB0031866 [0,1,0,0,0,0|1,0,2]=4 29 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,0,0,0,1,0|1,0,0]=2 30 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,0,0,0,1,0|1,0,0]=2 31 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,0,0,0,1,0|1,0,0]=2 32 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,0,0,0,1,0|2,0,0]=3 33 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [0,0,0,0,1,0|2,0,0]=3 34 B12R1.252 OC(=O)CCCC1=CC=CC=C1 HMDB0000543 [0,0,0,0,0,1|2,0,0]=3 35 B12R1.252 OC(=O)CCCC1=CC=CN=C1 HMDB0001007 [0,0,0,0,0,1|3,0,0]=4 36 B9R0.2 C/C=C/C=C/COC(C)=O HMDB0032311 [1,0,1,0,0,0|0,0,1]=3 37 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [2,0,0,0,0,0|0,1,1]=4 38 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [2,0,0,0,0,0|1,0,1]=4 39 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [2,0,0,0,0,0|0,1,0]=3 40 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [2,0,0,0,0,0|1,0,1]=4 41 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [2,0,0,0,0,0|0,0,0]=2 42 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [2,0,0,0,0,0|0,1,1]=4 43 B11R1.1 CC1=CC=C(/C=C/C=O)C=C1 HMDB0029640 [1,1,0,0,0,0|1,0,1]=4 44 B11R1.1 CNCCC1=CC=C(O)C=C1 HMDB0003633 [1,1,0,0,0,0|2,0,0]=4 45 B11R1.16 CNCC(O)C1=CC=CC=C1 HMDB0001387 [1,1,0,0,0,0|2,0,0]=4 46 B11R1.17 OC1=CC=CC=C1/C=C/C=O HMDB0031725 [1,1,0,0,0,0|1,0,1]=4 47 B11R1.28 O=C/C=C/CC1=CC=CC=C1 HMDB0029602 [1,1,0,0,0,0|1,0,0]=3 48 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [1,1,0,0,0,0|1,0,1]=4 49 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [1,1,0,0,0,0|2,0,0]=4 50 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,1,0|0,0,0]=2 51 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [0,1,0,0,1,0|1,0,0]=3 52 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,1,0,0,1,0|2,0,0]=4 53 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [0,1,0,0,1,0|1,0,0]=3 54 B11R1.36 OC(=O)C(=O)C1=CC=CC=C1 HMDB0001587 [0,1,0,0,1,0|1,0,1]=4 55 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [0,1,0,0,1,0|1,0,0]=3 56 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,1,0|0,0,0]=2 57 B11R1.86 CC(C)OC1=CC=CC=C1O HMDB0041804 [0,1,0,0,1,0|1,0,1]=4 58 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,1,0,0,1,0|1,0,0]=3 59 B11R1.157 CC1=CC(CC(O)=O)=CC=C1 HMDB0002222 [0,1,0,0,1,0|1,0,0]=3 60 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,1,0,0,1,0|0,0,2]=4 61 B13R1.351 CC(C)C(=O)OCC1=CC=CC=C1 HMDB0031250 [0,1,0,0,0,1|1,0,1]=4 62 B13R1.718 COC(=O)CCCC1=CC=CC=C1 HMDB0036385 [0,1,0,0,0,1|1,0,0]=3 63 B13R1.132 CC(CC(C)=O)C1=CC=C(C)C=C1 HMDB0034177 [0,2,0,0,0,0|1,0,0]=3 64 B13R1.132 NC(CC(O)=O)C1=CC=C(O)C=C1 HMDB0003831 [0,2,0,0,0,0|2,0,0]=4 65 B13R1.133 NC(CC1=CC=C(N)C=C1)C(O)=O HMDB0030397 [0,2,0,0,0,0|2,0,0]=4 66 B13R1.133 NC(CC1=CC=C(O)C=C1)C(N)=O HMDB0013319 [0,2,0,0,0,0|2,0,0]=4 67 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O HMDB0000158 [0,2,0,0,0,0|2,0,0]=4 68 B13R1.133 OC(=O)C(=O)CC1=CC=C(O)C=C1 HMDB0000707 [0,2,0,0,0,0|2,0,0]=4 69 B13R1.133 OC(CC1=CC=C(O)C=C1)C(O)=O HMDB0000755 [0,2,0,0,0,0|2,0,0]=4 70 B13R1.42 CCOC(=O)CCC1=CC=CC=C1 HMDB0040411 [0,2,0,0,0,0|1,0,0]=3 71 B13R1.148 OC(=O)C(=O)CC1=CC(O)=CC=C1 HMDB0011663 [0,2,0,0,0,0|2,0,0]=4 72 B13R1.152 N[C@@H](C(O)C1=CC=CC=C1)C(O)=O HMDB0002184 [0,2,0,0,0,0|2,0,0]=4 73 B13R1.202 NC(CC1=CC=CC=C1O)C(O)=O HMDB0006050 [0,2,0,0,0,0|2,0,0]=4 74 B13R1.147 OC(CC(O)=O)C1=CC(O)=CC=C1 HMDB0002643 [0,2,0,0,0,0|2,0,0]=4 75 B13R1.643 COC1=CC(CCC(O)=O)=CC=C1 HMDB0011751 [0,2,0,0,0,0|2,0,0]=4 76 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [1,0,0,1,0,0|2,0,0]=4 77 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [1,0,0,1,0,0|0,0,0]=2 78 B11R2.20 C1CC2=C(CN1)C=CC=C2 HMDB0012489 [1,0,0,1,0,0|1,0,1]=4 79 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,0,0,1,1,0|1,0,0]=3 80 B13R2.33 O=C1CCC2=CC=CC=C2OC1 HMDB0029714 [0,1,0,1,0,0|1,0,0]=3 81 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,0,0,0,2,0|2,0,0]=4 82 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [0,0,0,0,2,0|1,0,1]=4 83 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,2,0|0,0,2]=4 84 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,0,0,0,2,0|0,1,1]=4 85 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [0,0,0,0,2,0|2,0,0]=4 86 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [0,0,0,0,2,0|1,0,0]=3 87 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,0,0,0,2,0|2,0,0]=4 88 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,0,0,0,2,0|2,0,0]=4 89 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,2,0|2,0,0]=4 90 B13R1.337 CC(=O)/C=C/C=C/C1=CC=CC=C1 HMDB0031621 [0,0,0,0,0,2|1,0,1]=4 91 B13R1.337 CC(=O)/C=C/CCC1=CC=CC=C1 HMDB0031622 [0,0,0,0,0,2|1,0,0]=3 92 B13R1.337 CC(=O)OC/C=C\C1=CC=CC=C1 HMDB0029699 [0,0,0,0,0,2|0,0,0]=2