0 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,0|1,0,0]=1 1 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,0|2,0,1]=3 2 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,0,0,0,0,0|1,0,1]=2 3 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,0,0,0,0,0|1,0,3]=4 4 B11R1.91 OC(=O)/C=C/C1=CC=CC=C1 HMDB0000930 [0,0,0,0,0,0|0,0,0]=0 5 B11R1.91 OC(=O)/C=C\C1=CC=CC=C1 HMDB0000567 [0,0,0,0,0,0|0,0,0]=0 6 B11R1.91 OC(=O)CCC1=CC=CC=C1 HMDB0000764 [0,0,0,0,0,0|0,0,2]=2 7 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,0|1,0,1]=2 8 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,0,0,0,0,0|0,0,0]=1 9 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,0,0,0,0,0|0,0,1]=2 10 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,0,0,0,0,0|0,0,1]=2 11 B12R1.21 OC(=O)/C=C/C1=CC=C(O)C=C1 HMDB0002035 [0,1,0,0,0,0|0,0,0]=1 12 B12R1.21 OC(=O)/C=C\C1=CC=C(O)C=C1 HMDB0030677 [0,1,0,0,0,0|0,0,0]=1 13 B12R1.21 OC(=O)CCC1=CC=C(O)C=C1 HMDB0002199 [0,1,0,0,0,0|0,0,2]=3 14 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,1,0,0,0,0|2,0,1]=4 15 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,1,0,0,0,0|0,0,2]=3 16 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,0|1,0,0]=2 17 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [0,1,0,0,0,0|1,0,2]=4 18 B12R1.43 OC(=O)C(/O)=C/C1=CC=CC=C1 HMDB0012225 [0,1,0,0,0,0|0,0,0]=1 19 B12R1.43 OC(=O)C(=O)CC1=CC=CC=C1 HMDB0000205 [0,1,0,0,0,0|0,0,1]=2 20 B12R1.43 OC(CC1=CC=CC=C1)C(O)=O HMDB0000779 [0,1,0,0,0,0|0,0,2]=3 21 B12R1.43 O[C@H](CC1=CC=CC=C1)C(O)=O HMDB0000748 [0,1,0,0,0,0|0,0,2]=3 22 B12R1.43 [C@H](O)(CC1=CC=CC=C1)C(O)=O HMDB0000563 [0,1,0,0,0,0|0,0,2]=3 23 B12R1.107 CC(CC(O)=O)C1=CC=CC=C1 HMDB0001955 [0,1,0,0,0,0|0,0,2]=3 24 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,1,0,0,0,0|2,0,1]=4 25 B12R1.125 OC(=O)/C=C/C1=CC=CC=C1O HMDB0002641 [0,1,0,0,0,0|0,0,0]=1 26 B12R1.226 OC(=O)/C=C/C1=CC=CC(O)=C1 HMDB0001713 [0,1,0,0,0,0|0,0,0]=1 27 B12R2.24 OC1=CC2=CC=CC=C2C=C1 HMDB0012322 [0,0,0,1,0,0|1,0,0]=2 28 B12R2.24 SC1=CC2=C(C=CC=C2)C=C1 HMDB0029689 [0,0,0,1,0,0|1,1,0]=3 29 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,0,0,0,1,0|2,0,0]=3 30 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,0,0,0,1,0|1,0,1]=3 31 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,0,0,0,1,0|0,0,1]=2 32 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,0,0,0,1,0|1,0,1]=3 33 B10R1.66 OC(=O)/C=C/C1=CNC=N1 HMDB0000301 [0,0,0,0,1,0|2,0,0]=3 34 B12R1.252 OC(=O)C/C=C/C1=CN=CC=C1 HMDB0001424 [0,0,0,0,0,1|1,0,0]=2 35 B12R1.252 OC(=O)CCCC1=CC=CC=C1 HMDB0000543 [0,0,0,0,0,1|0,0,2]=3 36 B12R1.252 OC(=O)CCCC1=CC=CN=C1 HMDB0001007 [0,0,0,0,0,1|1,0,2]=4 37 B9R0.45 CC/C=C\C=C/C=C\C=O HMDB0032441 [1,0,1,0,0,0|0,0,2]=4 38 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [2,0,0,0,0,0|1,0,0]=3 39 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [2,0,0,0,0,0|0,0,1]=3 40 B11R1.1 CC1=CC=C(/C=C/C=O)C=C1 HMDB0029640 [1,1,0,0,0,0|0,0,0]=2 41 B11R1.1 OC/C=C/C1=CC=C(O)C=C1 HMDB0003654 [1,1,0,0,0,0|0,0,1]=3 42 B11R1.17 OC1=CC=CC=C1/C=C/C=O HMDB0031725 [1,1,0,0,0,0|0,0,0]=2 43 B11R1.28 O=C/C=C/CC1=CC=CC=C1 HMDB0029602 [1,1,0,0,0,0|0,0,0]=2 44 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [1,1,0,0,0,0|0,0,0]=2 45 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,1,0|2,0,0]=4 46 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [0,1,0,0,1,0|0,0,1]=3 47 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [0,1,0,0,1,0|0,0,1]=3 48 B11R1.36 OC(=O)C(=O)C1=CC=CC=C1 HMDB0001587 [0,1,0,0,1,0|0,0,0]=2 49 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [0,1,0,0,1,0|0,0,1]=3 50 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,1,0|2,0,0]=4 51 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,1,0,0,1,0|0,0,1]=3 52 B11R1.157 CC1=CC(CC(O)=O)=CC=C1 HMDB0002222 [0,1,0,0,1,0|0,0,1]=3 53 B11R1.25 COC(=O)/C=C/C1=CC=CO1 HMDB0032399 [0,1,0,0,1,0|1,0,0]=3 54 B13R1.45 OC(=O)CCC(=O)C1=CC=CN=C1 HMDB0000992 [0,1,0,0,0,1|1,0,1]=4 55 B13R1.45 OC(=O)CNC(=O)C1=CC=CC=C1 HMDB0000714 [0,1,0,0,0,1|0,0,1]=3 56 B13R1.45 OC(=O)CNC(=O)C1=CC=NC=C1 HMDB0041912 [0,1,0,0,0,1|1,0,1]=4 57 B13R1.45 OC(=O)CNC(=O)C1=CN=CC=C1 HMDB0003269 [0,1,0,0,0,1|1,0,1]=4 58 B13R1.718 COC(=O)CCCC1=CC=CC=C1 HMDB0036385 [0,1,0,0,0,1|0,0,2]=4 59 B13R1.3 COC1=CC=C(/C=C/C(O)=O)C=C1 HMDB0002040 [0,2,0,0,0,0|0,0,0]=2 60 B13R1.3 COC1=CC=C(/C=C/N(=O)=O)C=C1 HMDB0032595 [0,2,0,0,0,0|1,0,1]=4 61 B13R1.132 NC(CC(O)=O)C1=CC=C(O)C=C1 HMDB0003831 [0,2,0,0,0,0|0,0,2]=4 62 B13R1.133 NC(CC1=CC=C(N)C=C1)C(O)=O HMDB0030397 [0,2,0,0,0,0|0,0,2]=4 63 B13R1.133 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O HMDB0000158 [0,2,0,0,0,0|0,0,2]=4 64 B13R1.133 OC(=O)C(/O)=C/C1=CC=C(O)C=C1 HMDB0006915 [0,2,0,0,0,0|0,0,0]=2 65 B13R1.133 OC(=O)C(=O)CC1=CC=C(O)C=C1 HMDB0000707 [0,2,0,0,0,0|0,0,1]=3 66 B13R1.133 OC(CC1=CC=C(O)C=C1)C(O)=O HMDB0000755 [0,2,0,0,0,0|0,0,2]=4 67 B13R1.164 OC(=O)COC1=C(Cl)C=C(Cl)C=C1 HMDB0041797 [0,2,0,0,0,0|1,0,1]=4 68 B13R1.511 OC(=O)/C=C/C1=CC(O)=C(O)C=C1 HMDB0003501 [0,2,0,0,0,0|0,0,0]=2 69 B13R1.511 OC(=O)/C=C\C1=CC=C(O)C(O)=C1 HMDB0001964 [0,2,0,0,0,0|0,0,0]=2 70 B13R1.42 CCOC(=O)CCC1=CC=CC=C1 HMDB0040411 [0,2,0,0,0,0|0,0,2]=4 71 B13R1.148 OC(=O)C(=O)CC1=CC(O)=CC=C1 HMDB0011663 [0,2,0,0,0,0|0,0,1]=3 72 B13R1.152 N[C@@H](C(O)C1=CC=CC=C1)C(O)=O HMDB0002184 [0,2,0,0,0,0|0,0,2]=4 73 B13R1.202 NC(CC1=CC=CC=C1O)C(O)=O HMDB0006050 [0,2,0,0,0,0|0,0,2]=4 74 B13R1.147 OC(CC(O)=O)C1=CC(O)=CC=C1 HMDB0002643 [0,2,0,0,0,0|0,0,2]=4 75 B13R1.150 OC(=O)C=CC1=C(O)C(O)=CC=C1 HMDB0032057 [0,2,0,0,0,0|0,0,0]=2 76 B13R1.643 COC1=CC(CCC(O)=O)=CC=C1 HMDB0011751 [0,2,0,0,0,0|0,0,2]=4 77 B13R1.3420 OC(=O)/C=C\C1=CC(O)=CC(O)=C1 HMDB0032131 [0,2,0,0,0,0|0,0,0]=2 78 B11R1.53 CNC1=CC=CC=C1C(O)=O HMDB0032609 [0,0,1,1,0,0|1,0,1]=4 79 B11R1.53 COC1=CC=CC=C1C(O)=O HMDB0032604 [0,0,1,1,0,0|1,0,1]=4 80 B11R1.53 OCC1=CC=CC=C1C(O)=O HMDB0032594 [0,0,1,1,0,0|1,0,1]=4 81 B11R1.266 COC1=CC=CC(=C1)C(O)=O HMDB0032606 [0,0,1,1,0,0|1,0,1]=4 82 B11R1.167 OC(=O)C1=C(O)C=CC(O)=C1 HMDB0000152 [0,0,1,1,0,0|2,0,0]=4 83 B11R2.1 C=C1C=NC2=CC=CC=C12 HMDB0011664 [1,0,0,1,0,0|2,0,0]=4 84 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [1,0,0,1,0,0|2,0,0]=4 85 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [1,0,0,1,0,0|1,0,1]=4 86 B11R2.1 OC1=CNC2=CC=CC=C12 HMDB0004094 [1,0,0,1,0,0|1,0,0]=3 87 B11R2.20 C1=CC2=CC=CC=C2C=C1 HMDB0029751 [1,0,0,1,0,0|1,0,0]=3 88 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,0,0,1,1,0|2,0,0]=4 89 B13R2.155 OC1=CC2=C(C=C1)C=CC(=O)O2 HMDB0029865 [0,1,0,1,0,0|0,0,0]=2 90 B13R2.33 O=C1CCC2=CC=CC=C2OC1 HMDB0029714 [0,1,0,1,0,0|0,0,2]=4 91 B13R2.369 OC1=CC2=CC=CC=C2OC1=O HMDB0002149 [0,1,0,1,0,0|0,0,0]=2 92 B13R2.435 OC(=O)C1=CC2=C(N1)C=CC=C2 HMDB0002285 [0,1,0,1,0,0|0,0,0]=2 93 B13R2.162 OC1=CC2=C(O)C=CN=C2C=C1 HMDB0004077 [0,1,0,1,0,0|2,0,0]=4 94 B13R2.3683 CC1=CC2=C(OC(=O)C=C2)C=C1 HMDB0032394 [0,1,0,1,0,0|0,0,0]=2 95 B13R3.28 O1C2C=CC3=CC=CC=C3C12 HMDB0006215 [0,0,0,2,0,0|1,0,1]=4 96 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,2,0|1,0,1]=4 97 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [0,0,0,0,2,0|1,0,0]=3 98 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,0,0,0,2,0|2,0,0]=4 99 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,0,0,0,2,0|1,0,0]=3 100 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,2,0|1,0,0]=3 101 B13R1.337 CC(=O)/C=C/C=C/C1=CC=CC=C1 HMDB0031621 [0,0,0,0,0,2|1,0,0]=3 102 B13R1.337 CC(=O)/C=C/CCC1=CC=CC=C1 HMDB0031622 [0,0,0,0,0,2|1,0,0]=3 103 B13R1.337 CC(=O)OC/C=C\C1=CC=CC=C1 HMDB0029699 [0,0,0,0,0,2|1,0,0]=3