0 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,0,0,0,0,0|0,0,0]=0 1 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,0,0,0,0,0|0,0,2]=2 2 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,0,0,0,0,0|2,0,2]=4 3 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,0,0,0,0,0|2,0,1]=3 4 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,0,0,0,0,0|3,0,1]=4 5 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,0,0,0,0,0|2,0,2]=4 6 B10R1.15 NCC(O)C1=CC=CC=C1 HMDB0001065 [0,0,0,0,0,0|2,0,1]=3 7 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,0,0,0,0,0|2,0,1]=4 8 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [1,0,0,0,0,0|1,0,0]=2 9 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,0,0,0,0,0|0,0,1]=2 10 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,0,0,0,0,0|0,1,0]=2 11 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [1,0,0,0,0,0|1,0,1]=3 12 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [1,0,0,0,0,0|1,0,1]=3 13 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [1,0,0,0,0,0|2,0,1]=4 14 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [1,0,0,0,0,0|2,0,1]=4 15 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,0,0,0,0,0|2,0,1]=4 16 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,0,0,0,0,0|2,0,0]=3 17 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,0|2,0,1]=4 18 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|2,0,0]=3 19 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [1,0,0,0,0,0|1,0,1]=3 20 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [1,0,0,0,0,0|0,0,0]=1 21 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,0,0,0,0,0|0,1,1]=3 22 B11R1.16 CNCC(O)C1=CC=CC=C1 HMDB0001387 [0,1,0,0,0,0|2,0,1]=4 23 B11R1.22 CC(C=O)C1=CC=C(C)C=C1 HMDB0033382 [0,1,0,0,0,0|0,0,0]=1 24 B11R1.22 CC(CO)C1=CC=C(C)C=C1 HMDB0034846 [0,1,0,0,0,0|0,0,2]=3 25 B11R1.22 NC[C@H](O)C1=CC=C(O)C=C1 HMDB0004825 [0,1,0,0,0,0|2,0,1]=4 26 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [0,1,0,0,0,0|0,0,0]=1 27 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,1,0,0,0,0|2,0,0]=3 28 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [0,1,0,0,0,0|1,0,0]=2 29 B11R1.36 OC(=O)C(=O)C1=CC=CC=C1 HMDB0001587 [0,1,0,0,0,0|1,0,1]=3 30 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [0,1,0,0,0,0|1,0,0]=2 31 B11R2.1 C=C1C=NC2=CC=CC=C12 HMDB0011664 [0,0,0,1,0,0|1,0,2]=4 32 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [0,0,0,1,0,0|1,0,1]=3 33 B11R2.1 OC1=CNC2=CC=CC=C12 HMDB0004094 [0,0,0,1,0,0|2,0,1]=4 34 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,0,0,0,0,1|0,0,1]=2 35 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|0,0,1]=3 36 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,0]=3 37 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [2,0,0,0,0,0|2,0,0]=4 38 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [2,0,0,0,0,0|0,0,0]=2 39 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|0,1,0]=3 40 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [1,1,0,0,0,0|0,0,1]=3 41 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [1,1,0,0,0,0|0,0,1]=3 42 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [1,1,0,0,0,0|0,0,1]=3 43 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [1,1,0,0,0,0|1,0,1]=4 44 B10R1.13 NC1=CC=C(C=C1)C(O)=O HMDB0001392 [1,1,0,0,0,0|1,0,1]=4 45 B10R1.13 OC(=O)C1=CC=C(O)C=C1 HMDB0000500 [1,1,0,0,0,0|1,0,1]=4 46 B10R1.13 OC1=CC=C(C=C1)[N+]([O-])=O HMDB0001232 [1,1,0,0,0,0|2,0,0]=4 47 B10R1.28 C[N+](C)([O-])C1=CC=CC=C1 HMDB0001466 [1,1,0,0,0,0|1,0,1]=4 48 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [1,1,0,0,0,0|0,0,1]=3 49 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [1,1,0,0,0,0|0,0,1]=3 50 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [1,1,0,0,0,0|0,0,1]=3 51 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [1,1,0,0,0,0|0,0,1]=3 52 B10R1.113 OC(=O)C1=CC(Cl)=CC=C1 HMDB0001544 [1,1,0,0,0,0|1,0,1]=4 53 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [1,1,0,0,0,0|1,0,1]=4 54 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [1,1,0,0,0,0|0,0,0]=2 55 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [1,1,0,0,0,0|1,0,1]=4 56 B10R1.1 NCCC1=CC=C(O)C=C1 HMDB0000306 [1,1,0,0,0,0|1,0,1]=4 57 B10R1.1 OC1=CC=C(CC#N)C=C1 HMDB0029757 [1,1,0,0,0,0|1,0,1]=4 58 B10R1.1 OC1=CC=C(CC=O)C=C1 HMDB0003767 [1,1,0,0,0,0|0,0,0]=2 59 B10R1.1 OCCC1=CC=C(O)C=C1 HMDB0004284 [1,1,0,0,0,0|0,0,2]=4 60 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.10 NCCC1=CC(O)=CC=C1 HMDB0004989 [1,1,0,0,0,0|1,0,1]=4 63 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,1,0,0,0,0|1,0,1]=4 64 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,1,0,0,0,0|0,0,2]=4 65 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,1,0,0,0,0|0,0,1]=3 66 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,1,0,0,0,0|0,0,2]=4 67 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,1,0,0,0,0|0,0,2]=4 68 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [1,1,0,0,0,0|1,0,0]=3 69 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [1,1,0,0,0,0|0,0,0]=2 70 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [1,1,0,0,0,0|0,0,0]=2 71 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [1,1,0,0,0,0|1,0,0]=3 72 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,1|0,0,1]=3 73 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [0,1,0,0,0,1|1,0,0]=3 74 B12R1.43 OC(=O)C(/O)=C/C1=CC=CC=C1 HMDB0012225 [0,1,0,0,0,1|1,0,1]=4 75 B12R1.43 OC(=O)C(=O)CC1=CC=CC=C1 HMDB0000205 [0,1,0,0,0,1|1,0,1]=4 76 B12R1.43 OC(CC1=CC=CC=C1)C(O)=O HMDB0000779 [0,1,0,0,0,1|1,0,0]=3 77 B12R1.43 O[C@H](CC1=CC=CC=C1)C(O)=O HMDB0000748 [0,1,0,0,0,1|1,0,0]=3 78 B12R1.43 [C@H](O)(CC1=CC=CC=C1)C(O)=O HMDB0000563 [0,1,0,0,0,1|1,0,0]=3 79 B12R1.49 CC(CC1=CC=C(C)C=C1)C=O HMDB0031856 [0,1,0,0,0,1|0,0,0]=2 80 B12R1.118 COC(CC1=CC=CC=C1)OC HMDB0032615 [0,1,0,0,0,1|2,0,0]=4 81 B12R1.9 COC(C)(C)C1=CC=C(C)C=C1 HMDB0029653 [0,2,0,0,0,0|2,0,0]=4 82 B12R1.478 CCC(C(O)=O)C1=CC=CC=C1 HMDB0000329 [0,2,0,0,0,0|0,0,0]=2 83 B12R1.107 CC(CC(O)=O)C1=CC=CC=C1 HMDB0001955 [0,2,0,0,0,0|0,0,0]=2 84 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,2,0,0,0,0|0,0,0]=2 85 B12R1.20 OC(C(O)=O)C1=CC=C(O)C=C1 HMDB0000822 [0,2,0,0,0,0|1,0,0]=3 86 B12R1.367 OC(C=O)C1=CC(O)=C(O)C=C1 HMDB0006242 [0,2,0,0,0,0|1,0,0]=3 87 B12R1.225 OC(C(O)=O)C1=CC(O)=CC=C1 HMDB0000750 [0,2,0,0,0,0|1,0,0]=3 88 B10R2.7 C1=CC=C2C(OCC2)=C1 HMDB0013815 [1,0,0,1,0,0|0,0,2]=4 89 B10R2.7 N1C=CC2=C1C=CC=C2 HMDB0000738 [1,0,0,1,0,0|1,0,1]=4 90 B12R2.1 NCC1=CNC2=CC=CC=C12 HMDB0029740 [0,1,0,1,0,0|1,0,1]=4 91 B12R2.1 O=CC1=CNC2=C1C=CC=C2 HMDB0029737 [0,1,0,1,0,0|0,0,2]=4 92 B8R1.8 O=CCC1=CN=CN1 HMDB0003905 [1,0,0,0,1,0|2,0,0]=4