0 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,0,0,0,0,0|3,0,1]=4 1 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,0,0,0,0,0|0,0,0]=0 2 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,0,0,0,0,0|2,0,0]=3 3 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,0,0,0,0,0|0,0,1]=2 4 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,0,0,0,0,0|2,0,1]=4 5 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,0,0,0,0,0|2,0,1]=4 6 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,0,0,0,0,0|2,0,1]=4 7 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [1,0,0,0,0,0|1,0,0]=2 8 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [1,0,0,0,0,0|1,0,0]=2 9 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [1,0,0,0,0,0|0,0,0]=1 10 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [1,0,0,0,0,0|1,0,0]=2 11 B12R1.32 CCCC(O)CC1=CC=CC=C1 HMDB0031625 [0,1,0,0,0,0|1,0,2]=4 12 B12R1.32 CCOC(=O)CC1=CC=CC=C1 HMDB0032618 [0,1,0,0,0,0|0,0,0]=1 13 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,0|2,0,1]=4 14 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [0,1,0,0,0,0|1,0,2]=4 15 B12R1.43 OC(=O)C(=O)CC1=CC=CC=C1 HMDB0000205 [0,1,0,0,0,0|2,0,0]=3 16 B12R1.118 COC(CC1=CC=CC=C1)OC HMDB0032615 [0,1,0,0,0,0|0,0,2]=3 17 B10R0.74 COC(=O)CC/C=C/CC=C HMDB0040285 [0,0,1,0,0,0|0,0,2]=3 18 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,0,0,0,1,0|1,0,0]=2 19 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,0,0,0,1,0|1,0,2]=4 20 B10R1.15 CNC(=O)C1=CN=CC=C1 HMDB0003152 [0,0,0,0,1,0|2,0,0]=3 21 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,0,0,0,1,0|1,0,0]=2 22 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,0,0,0,1,0|0,1,0]=2 23 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,0,0,0,1,0|2,0,0]=3 24 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,0,0,0,0,1|1,0,0]=2 25 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,0,0,0,0,1|0,0,0]=1 26 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [2,0,0,0,0,0|1,0,1]=4 27 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [2,0,0,0,0,0|1,0,1]=4 28 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [2,0,0,0,0,0|0,1,0]=3 29 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [2,0,0,0,0,0|1,0,1]=4 30 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [2,0,0,0,0,0|0,0,0]=2 31 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [2,0,0,0,0,0|0,1,1]=4 32 B11R0.4 CCOC(=O)CC/C=C/CC=C HMDB0031156 [0,1,1,0,0,0|0,0,2]=4 33 B11R1.1 CNCCC1=CC=C(O)C=C1 HMDB0003633 [1,1,0,0,0,0|1,0,1]=4 34 B11R1.16 CNCC(O)C1=CC=CC=C1 HMDB0001387 [1,1,0,0,0,0|1,0,1]=4 35 B11R1.28 O=C/C=C/CC1=CC=CC=C1 HMDB0029602 [1,1,0,0,0,0|1,0,1]=4 36 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [1,1,0,0,0,0|1,0,1]=4 37 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [1,1,0,0,0,0|2,0,0]=4 38 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [1,1,0,0,0,0|1,0,1]=4 39 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [1,1,0,0,0,0|1,0,1]=4 40 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [1,1,0,0,0,0|1,0,0]=3 41 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [1,1,0,0,0,0|0,0,0]=2 42 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [1,1,0,0,0,0|2,0,0]=4 43 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [1,1,0,0,0,0|0,0,0]=2 44 B11R1.36 OC(=O)C(=O)C1=CC=CC=C1 HMDB0001587 [1,1,0,0,0,0|0,0,1]=3 45 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [1,1,0,0,0,0|0,0,0]=2 46 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [1,1,0,0,0,0|1,0,0]=3 47 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [1,1,0,0,0,0|0,0,0]=2 48 B11R1.157 CC1=CC(CC(O)=O)=CC=C1 HMDB0002222 [1,1,0,0,0,0|0,0,0]=2 49 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [1,1,0,0,0,0|0,0,2]=4 50 B11R1.7 COP(O)(=O)C1=CC=CC=C1 HMDB0031868 [0,1,0,0,1,0|1,0,0]=3 51 B11R1.22 COC(=O)C1=CC=C(O)C=C1 HMDB0032572 [0,1,0,0,1,0|0,0,0]=2 52 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,1,0,0,1,0|2,0,0]=4 53 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,1,0,0,1,0|0,0,0]=2 54 B13R1.42 CCOC(=O)CCC1=CC=CC=C1 HMDB0040411 [0,1,0,0,0,1|0,0,0]=2 55 B13R1.351 CC(C)C(=O)OCC1=CC=CC=C1 HMDB0031250 [0,1,0,0,0,1|1,0,0]=3 56 B13R1.348 CC(C)CC(=O)CC1=CC=CC=C1 HMDB0031569 [0,2,0,0,0,0|1,0,0]=3 57 B13R1.133 OC(=O)C(=O)CC1=CC=C(O)C=C1 HMDB0000707 [0,2,0,0,0,0|2,0,0]=4 58 B13R1.148 OC(=O)C(=O)CC1=CC(O)=CC=C1 HMDB0011663 [0,2,0,0,0,0|2,0,0]=4 59 B11R1.25 COC(=O)/C=C/C1=CC=CO1 HMDB0032399 [0,0,1,1,0,0|1,0,1]=4 60 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [1,0,0,1,0,0|2,0,0]=4 61 B11R2.20 C1CC2=C(CN1)C=CC=C2 HMDB0012489 [1,0,0,1,0,0|1,0,1]=4 62 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [1,0,0,1,0,0|1,0,1]=4 63 B13R2.10 O=C1CCC(N1)C2=CN=CC=C2 HMDB0001297 [0,0,0,1,0,1|2,0,0]=4 64 B13R2.33 O=C1CCC2=CC=CC=C2OC1 HMDB0029714 [0,0,0,1,0,1|1,0,0]=3 65 B13R2.359 CC1(O)C(=O)NC2=CC=CC=C12 HMDB0004186 [0,1,0,1,0,0|2,0,0]=4 66 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,0,0,0,1,0|2,0,0]=4 67 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [1,0,0,0,1,0|1,0,1]=4 68 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,1,0|0,0,2]=4 69 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,1,0|0,1,1]=4 70 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [1,0,0,0,1,0|2,0,0]=4 71 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [1,0,0,0,1,0|1,0,0]=3 72 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [1,0,0,0,1,0|2,0,0]=4 73 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [1,0,0,0,1,0|1,0,0]=3 74 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,0,0,0,1,0|1,0,0]=3 75 B9R1.13 OC(=O)CC1=CN=CN1 HMDB0002024 [1,0,0,0,1,0|2,0,0]=4 76 B9R1.13 OC(=O)CN1C=CN=C1 HMDB0029736 [1,0,0,0,1,0|2,0,0]=4 77 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,0,0,0,2,0|2,0,0]=4 78 B9R1.11 COC(=O)C1=CC=CO1 HMDB0029750 [0,0,0,0,2,0|1,0,0]=3 79 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,0,0,0,2,0|1,0,0]=3 80 B13R1.718 COC(=O)CCCC1=CC=CC=C1 HMDB0036385 [0,0,0,0,0,2|0,0,0]=2