0 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,0|2,0,1]=3 1 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,0|3,0,0]=3 2 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,0,0,0,0,0|2,0,2]=4 3 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,0,0,0,0,0|2,0,1]=3 4 B11R1.91 OC(=O)/C=C/C1=CC=CC=C1 HMDB0000930 [0,0,0,0,0,0|1,0,1]=2 5 B11R1.91 OC(=O)/C=C\C1=CC=CC=C1 HMDB0000567 [0,0,0,0,0,0|1,0,1]=2 6 B11R1.91 OC(=O)CCC1=CC=CC=C1 HMDB0000764 [0,0,0,0,0,0|1,0,0]=1 7 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,0|0,0,0]=0 8 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,0,0,0,0,0|1,0,1]=3 10 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,0,0,0,0,0|1,0,2]=4 11 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,0,0,0,0,0|1,0,2]=4 12 B12R1.21 OC(=O)/C=C/C1=CC=C(O)C=C1 HMDB0002035 [0,1,0,0,0,0|1,0,1]=3 13 B12R1.21 OC(=O)/C=C\C1=CC=C(O)C=C1 HMDB0030677 [0,1,0,0,0,0|1,0,1]=3 14 B12R1.21 OC(=O)CCC1=CC=C(O)C=C1 HMDB0002199 [0,1,0,0,0,0|1,0,0]=2 15 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,1,0,0,0,0|3,0,0]=4 16 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,1,0,0,0,0|1,0,0]=2 17 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,0|2,0,1]=4 18 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [0,1,0,0,0,0|2,0,0]=3 19 B12R1.43 OC(=O)C(/O)=C/C1=CC=CC=C1 HMDB0012225 [0,1,0,0,0,0|1,0,1]=3 20 B12R1.43 OC(=O)C(=O)CC1=CC=CC=C1 HMDB0000205 [0,1,0,0,0,0|1,0,1]=3 21 B12R1.43 OC(CC1=CC=CC=C1)C(O)=O HMDB0000779 [0,1,0,0,0,0|1,0,0]=2 22 B12R1.43 O[C@H](CC1=CC=CC=C1)C(O)=O HMDB0000748 [0,1,0,0,0,0|1,0,0]=2 23 B12R1.43 [C@H](O)(CC1=CC=CC=C1)C(O)=O HMDB0000563 [0,1,0,0,0,0|1,0,0]=2 24 B12R1.107 CC(CC(O)=O)C1=CC=CC=C1 HMDB0001955 [0,1,0,0,0,0|1,0,0]=2 25 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,1,0,0,0,0|3,0,0]=4 26 B12R1.125 OC(=O)/C=C/C1=CC=CC=C1O HMDB0002641 [0,1,0,0,0,0|1,0,1]=3 27 B12R1.226 OC(=O)/C=C/C1=CC=CC(O)=C1 HMDB0001713 [0,1,0,0,0,0|1,0,1]=3 28 B12R1.891 CC(C)(O)CCC1=CC=CC=C1 HMDB0031866 [0,1,0,0,0,0|2,0,1]=4 29 B12R2.24 OC1=CC2=CC=CC=C2C=C1 HMDB0012322 [0,0,0,1,0,0|2,0,1]=4 30 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,0,0,0,1,0|2,0,0]=3 31 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,0,0,0,1,0|1,0,0]=2 32 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,0,0,0,1,0|0,0,0]=1 33 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,0,0,0,1,0|1,0,0]=2 34 B10R1.66 CC(=O)CCC1=CC=CO1 HMDB0032290 [0,0,0,0,1,0|3,0,0]=4 35 B10R1.66 OC(=O)CCC1=CN=CN1 HMDB0002271 [0,0,0,0,1,0|3,0,0]=4 36 B12R1.252 OC(=O)C/C=C/C1=CN=CC=C1 HMDB0001424 [0,0,0,0,0,1|2,0,0]=3 37 B12R1.252 OC(=O)CCCC1=CC=CC=C1 HMDB0000543 [0,0,0,0,0,1|1,0,0]=2 38 B12R1.252 OC(=O)CCCC1=CC=CN=C1 HMDB0001007 [0,0,0,0,0,1|2,0,0]=3 39 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [2,0,0,0,0,0|0,1,1]=4 40 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [2,0,0,0,0,0|2,0,0]=4 41 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [2,0,0,0,0,0|1,0,1]=4 42 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [2,0,0,0,0,0|0,0,0]=2 43 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [2,0,0,0,0,0|0,1,1]=4 44 B11R1.1 CC1=CC=C(/C=C/C=O)C=C1 HMDB0029640 [1,1,0,0,0,0|1,0,1]=4 45 B11R1.1 OCCCC1=CC=C(O)C=C1 HMDB0032599 [1,1,0,0,0,0|1,0,1]=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|1,0,1]=4 48 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [1,1,0,0,0,0|1,0,1]=4 49 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,1,0|1,0,0]=3 50 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [0,1,0,0,1,0|0,0,0]=2 51 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [0,1,0,0,1,0|0,0,0]=2 52 B11R1.36 OC(=O)C(=O)C1=CC=CC=C1 HMDB0001587 [0,1,0,0,1,0|0,0,1]=3 53 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [0,1,0,0,1,0|0,0,0]=2 54 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,1,0|1,0,0]=3 55 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,1,0,0,1,0|0,0,0]=2 56 B11R1.157 CC1=CC(CC(O)=O)=CC=C1 HMDB0002222 [0,1,0,0,1,0|0,0,0]=2 57 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,1,0,0,1,0|1,0,1]=4 58 B13R1.45 OC(=O)CCC(=O)C1=CC=CN=C1 HMDB0000992 [0,1,0,0,0,1|2,0,0]=4 59 B13R1.45 OC(=O)CNC(=O)C1=CC=CC=C1 HMDB0000714 [0,1,0,0,0,1|1,0,0]=3 60 B13R1.45 OC(=O)CNC(=O)C1=CC=NC=C1 HMDB0041912 [0,1,0,0,0,1|2,0,0]=4 61 B13R1.45 OC(=O)CNC(=O)C1=CN=CC=C1 HMDB0003269 [0,1,0,0,0,1|2,0,0]=4 62 B13R1.45 OC(CCC(O)=O)C1=CC=CN=C1 HMDB0001119 [0,1,0,0,0,1|2,0,0]=4 63 B13R1.718 COC(=O)CCCC1=CC=CC=C1 HMDB0036385 [0,1,0,0,0,1|1,0,0]=3 64 B13R1.3 COC1=CC=C(/C=C/C(O)=O)C=C1 HMDB0002040 [0,2,0,0,0,0|1,0,1]=4 65 B13R1.132 CC(CC(C)=O)C1=CC=C(C)C=C1 HMDB0034177 [0,2,0,0,0,0|2,0,0]=4 66 B13R1.132 NC(CC(O)=O)C1=CC=C(O)C=C1 HMDB0003831 [0,2,0,0,0,0|1,0,0]=3 67 B13R1.133 NC(CC1=CC=C(N)C=C1)C(O)=O HMDB0030397 [0,2,0,0,0,0|1,0,0]=3 68 B13R1.133 NC(CC1=CC=C(O)C=C1)C(N)=O HMDB0013319 [0,2,0,0,0,0|2,0,0]=4 69 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O HMDB0000158 [0,2,0,0,0,0|1,0,0]=3 70 B13R1.133 OC(=O)C(/O)=C/C1=CC=C(O)C=C1 HMDB0006915 [0,2,0,0,0,0|1,0,1]=4 71 B13R1.133 OC(=O)C(=O)CC1=CC=C(O)C=C1 HMDB0000707 [0,2,0,0,0,0|1,0,1]=4 72 B13R1.133 OC(CC1=CC=C(O)C=C1)C(O)=O HMDB0000755 [0,2,0,0,0,0|1,0,0]=3 73 B13R1.164 OC(=O)COC1=C(Cl)C=C(Cl)C=C1 HMDB0041797 [0,2,0,0,0,0|0,0,0]=2 74 B13R1.511 OC(=O)/C=C/C1=CC(O)=C(O)C=C1 HMDB0003501 [0,2,0,0,0,0|1,0,1]=4 75 B13R1.511 OC(=O)/C=C\C1=CC=C(O)C(O)=C1 HMDB0001964 [0,2,0,0,0,0|1,0,1]=4 76 B13R1.42 CCOC(=O)CCC1=CC=CC=C1 HMDB0040411 [0,2,0,0,0,0|1,0,0]=3 77 B13R1.148 OC(=O)C(=O)CC1=CC(O)=CC=C1 HMDB0011663 [0,2,0,0,0,0|1,0,1]=4 78 B13R1.152 N[C@@H](C(O)C1=CC=CC=C1)C(O)=O HMDB0002184 [0,2,0,0,0,0|1,0,0]=3 79 B13R1.202 NC(CC1=CC=CC=C1O)C(O)=O HMDB0006050 [0,2,0,0,0,0|1,0,0]=3 80 B13R1.147 OC(CC(O)=O)C1=CC(O)=CC=C1 HMDB0002643 [0,2,0,0,0,0|1,0,0]=3 81 B13R1.150 OC(=O)C=CC1=C(O)C(O)=CC=C1 HMDB0032057 [0,2,0,0,0,0|1,0,1]=4 82 B13R1.643 COC1=CC(CCC(O)=O)=CC=C1 HMDB0011751 [0,2,0,0,0,0|1,0,0]=3 83 B13R1.3420 OC(=O)/C=C\C1=CC(O)=CC(O)=C1 HMDB0032131 [0,2,0,0,0,0|1,0,1]=4 84 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [1,0,0,1,0,0|2,0,0]=4 85 B11R2.1 OC1=CNC2=CC=CC=C12 HMDB0004094 [1,0,0,1,0,0|1,0,1]=4 86 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,0,0,1,1,0|2,0,0]=4 87 B13R2.155 OC1=CC2=C(C=C1)C=CC(=O)O2 HMDB0029865 [0,1,0,1,0,0|1,0,1]=4 88 B13R2.33 O=C1CCC2=CC=CC=C2OC1 HMDB0029714 [0,1,0,1,0,0|1,0,0]=3 89 B13R2.369 OC1=CC2=CC=CC=C2OC1=O HMDB0002149 [0,1,0,1,0,0|1,0,1]=4 90 B13R2.435 OC(=O)C1=CC2=C(N1)C=CC=C2 HMDB0002285 [0,1,0,1,0,0|1,0,1]=4 91 B13R2.3683 CC1=CC2=C(OC(=O)C=C2)C=C1 HMDB0032394 [0,1,0,1,0,0|1,0,1]=4 92 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,2,0|1,0,1]=4 93 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [0,0,0,0,2,0|1,0,0]=3 94 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,0,0,0,2,0|2,0,0]=4 95 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,0,0,0,2,0|1,0,0]=3 96 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,2,0|1,0,0]=3 97 B9R1.13 OC(=O)CC1=CN=CN1 HMDB0002024 [0,0,0,0,2,0|2,0,0]=4 98 B9R1.13 OC(=O)CN1C=CN=C1 HMDB0029736 [0,0,0,0,2,0|2,0,0]=4 99 B13R1.337 CC(=O)/C=C/CCC1=CC=CC=C1 HMDB0031622 [0,0,0,0,0,2|2,0,0]=4 100 B13R1.337 CC(=O)OC/C=C\C1=CC=CC=C1 HMDB0029699 [0,0,0,0,0,2|2,0,0]=4