0 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,0,0,0,0,0|2,0,0]=2 1 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,0,0,0,0,0|1,0,0]=1 2 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,0,0,0,0,0|0,0,0]=0 3 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,0,0,0,0,0|1,0,0]=1 4 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [1,0,0,0,0,0|2,0,0]=3 5 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,0,0,0,0|2,0,1]=4 6 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [1,0,0,0,0,0|2,0,0]=3 7 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [1,0,0,0,0,0|1,0,1]=3 8 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [1,0,0,0,0,0|0,0,0]=1 9 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [1,0,0,0,0,0|0,1,1]=3 10 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,1,0,0,0,0|2,0,0]=3 11 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [0,1,0,0,0,0|0,0,0]=1 12 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,1,0,0,0,0|3,0,0]=4 13 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [0,1,0,0,0,0|0,0,0]=1 14 B11R1.36 OC(=O)C(=O)C1=CC=CC=C1 HMDB0001587 [0,1,0,0,0,0|0,0,1]=2 15 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [0,1,0,0,0,0|0,0,0]=1 16 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,1,0,0,0,0|1,0,1]=3 17 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,1,0,0,0,0|0,0,0]=1 18 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,1,0,0,0,0|2,0,0]=3 19 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,1,0,0,0,0|0,0,0]=1 20 B11R1.157 CC1=CC(CC(O)=O)=CC=C1 HMDB0002222 [0,1,0,0,0,0|0,0,0]=1 21 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,1,0,0,0,0|1,0,1]=3 22 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,0,0,1,0,0|2,0,0]=3 23 B11R2.10 S=C1NC2=C(S1)C=CC=C2 HMDB0030524 [0,0,0,1,0,0|1,2,0]=4 24 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,0,0,0,1,0|3,0,0]=4 25 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [0,0,0,0,1,0|2,0,1]=4 26 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,0,0,0,1,0|1,0,1]=3 27 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,0,0,0,1,0|1,1,1]=4 28 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [0,0,0,0,1,0|3,0,0]=4 29 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [0,0,0,0,1,0|1,0,0]=2 30 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,0,0,0,1,0|2,0,0]=3 31 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,0,0,0,1,0|1,0,0]=2 32 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,0,0,0,1,0|1,0,0]=2 33 B9R1.13 OC(=O)CC1=CN=CN1 HMDB0002024 [0,0,0,0,1,0|2,0,0]=3 34 B9R1.13 OC(=O)CN1C=CN=C1 HMDB0029736 [0,0,0,0,1,0|2,0,0]=3 35 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,0,0,0,0,1|1,0,1]=3 36 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,0,0,0,0,1|1,0,0]=2 37 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,0,0,0,0,1|1,0,2]=4 38 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,0,0,0,0,1|1,0,1]=3 39 B11R1.91 OC(=O)/C=C/C1=CC=CC=C1 HMDB0000930 [0,0,0,0,0,1|0,0,1]=2 40 B11R1.91 OC(=O)/C=C\C1=CC=CC=C1 HMDB0000567 [0,0,0,0,0,1|0,0,1]=2 41 B11R1.91 OC(=O)CCC1=CC=CC=C1 HMDB0000764 [0,0,0,0,0,1|0,0,0]=1 42 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,0,0,0,0,1|0,0,0]=1 43 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [2,0,0,0,0,0|0,0,1]=3 44 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,1]=4 45 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [2,0,0,0,0,0|0,0,0]=2 46 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [2,0,0,0,0,0|0,1,0]=3 47 B10R0.74 COC(=O)CC/C=C/CC=C HMDB0040285 [0,1,1,0,0,0|0,0,2]=4 48 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [1,1,0,0,0,0|1,0,1]=4 49 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [1,1,0,0,0,0|0,0,0]=2 50 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [1,1,0,0,0,0|1,0,1]=4 51 B10R1.1 NCCC1=CC=C(O)C=C1 HMDB0000306 [1,1,0,0,0,0|1,0,1]=4 52 B10R1.1 OC1=CC=C(CC#N)C=C1 HMDB0029757 [1,1,0,0,0,0|1,0,1]=4 53 B10R1.1 OC1=CC=C(CC=O)C=C1 HMDB0003767 [1,1,0,0,0,0|0,0,0]=2 54 B10R1.1 OCCC1=CC=C(O)C=C1 HMDB0004284 [1,1,0,0,0,0|0,0,1]=3 55 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|1,0,1]=4 56 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,1,0,0,0,0|1,0,1]=4 57 B10R1.10 NCCC1=CC(O)=CC=C1 HMDB0004989 [1,1,0,0,0,0|1,0,1]=4 58 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [1,1,0,0,0,0|0,0,0]=2 59 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [1,1,0,0,0,0|0,0,1]=3 60 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [1,1,0,0,0,0|1,0,1]=4 61 B10R1.15 NCC(O)C1=CC=CC=C1 HMDB0001065 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [1,1,0,0,0,0|1,0,1]=4 63 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [1,1,0,0,0,0|0,0,1]=3 64 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,1,0,0,0,0|0,0,1]=3 65 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [1,1,0,0,0,0|0,0,1]=3 66 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [1,1,0,0,0,0|0,0,1]=3 67 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,1,0,0,1,0|2,0,0]=4 68 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,1,0,0,1,0|1,0,0]=3 69 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,1,0,0,1,0|0,0,0]=2 70 B10R1.13 NC1=CC=C(C=C1)C(O)=O HMDB0001392 [0,1,0,0,1,0|0,0,0]=2 71 B10R1.13 OC(=O)C1=CC=C(O)C=C1 HMDB0000500 [0,1,0,0,1,0|0,0,0]=2 72 B10R1.13 OC(=O)C1=CN=C(O)C=C1 HMDB0002658 [0,1,0,0,1,0|1,0,0]=3 73 B10R1.13 OC1=CC=C(C=C1)[N+]([O-])=O HMDB0001232 [0,1,0,0,1,0|1,0,1]=4 74 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,1,0,0,1,0|1,0,0]=3 75 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,1,0,0,1,0|1,0,0]=3 76 B10R1.61 OC(=O)C1=C(O)C=CC=N1 HMDB0013188 [0,1,0,0,1,0|1,0,0]=3 77 B10R1.113 C[N+]1=CC(=CC=C1)C([O-])=O HMDB0000875 [0,1,0,0,1,0|1,0,1]=4 78 B10R1.113 C[N+]1=CC=CC(=C1)C(N)=O HMDB0000699 [0,1,0,0,1,0|2,0,0]=4 79 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 HMDB0002730 [0,1,0,0,1,0|2,0,0]=4 80 B10R1.113 OC(=O)C1=CC(Cl)=CC=C1 HMDB0001544 [0,1,0,0,1,0|0,0,0]=2 81 B10R1.54 CN1C=NC(CC(O)=O)=C1 HMDB0002820 [0,1,0,0,1,0|2,0,0]=4 82 B10R1.64 CN1C=NC=C1CC(O)=O HMDB0004988 [0,1,0,0,1,0|2,0,0]=4 83 B12R1.21 OC(=O)/C=C/C1=CC=C(O)C=C1 HMDB0002035 [0,1,0,0,0,1|0,0,1]=3 84 B12R1.21 OC(=O)/C=C\C1=CC=C(O)C=C1 HMDB0030677 [0,1,0,0,0,1|0,0,1]=3 85 B12R1.21 OC(=O)CCC1=CC=C(O)C=C1 HMDB0002199 [0,1,0,0,0,1|0,0,0]=2 86 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,1,0,0,0,1|1,0,0]=3 87 B12R1.27 COC(=O)CCC1=CC=CC=C1 HMDB0030060 [0,1,0,0,0,1|0,0,0]=2 88 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,0,0,0,1|1,0,1]=4 89 B12R1.43 CC(=O)C(O)CC1=CC=CC=C1 HMDB0032336 [0,1,0,0,0,1|1,0,0]=3 90 B12R1.43 OC(=O)C(/O)=C/C1=CC=CC=C1 HMDB0012225 [0,1,0,0,0,1|0,0,1]=3 91 B12R1.43 OC(=O)C(=O)CC1=CC=CC=C1 HMDB0000205 [0,1,0,0,0,1|0,0,0]=2 92 B12R1.43 OC(CC1=CC=CC=C1)C(O)=O HMDB0000779 [0,1,0,0,0,1|0,0,0]=2 93 B12R1.43 O[C@H](CC1=CC=CC=C1)C(O)=O HMDB0000748 [0,1,0,0,0,1|0,0,0]=2 94 B12R1.43 [C@H](O)(CC1=CC=CC=C1)C(O)=O HMDB0000563 [0,1,0,0,0,1|0,0,0]=2 95 B12R1.107 CC(CC(O)=O)C1=CC=CC=C1 HMDB0001955 [0,1,0,0,0,1|0,0,0]=2 96 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,1,0,0,0,1|1,0,0]=3 97 B12R1.125 OC(=O)/C=C/C1=CC=CC=C1O HMDB0002641 [0,1,0,0,0,1|0,0,1]=3 98 B12R1.226 OC(=O)/C=C/C1=CC=CC(O)=C1 HMDB0001713 [0,1,0,0,0,1|0,0,1]=3 99 B12R1.891 CC(C)(O)CCC1=CC=CC=C1 HMDB0031866 [0,1,0,0,0,1|1,0,1]=4 100 B12R1.4 COC1=CC=C(CC(O)=O)C=C1 HMDB0002072 [0,2,0,0,0,0|0,0,0]=2 101 B12R1.19 CC(=O)CC1=CC(O)=C(O)C=C1 HMDB0031132 [0,2,0,0,0,0|1,0,0]=3 102 B12R1.19 OC(=O)CC1=CC(O)=C(O)C=C1 HMDB0001336 [0,2,0,0,0,0|0,0,0]=2 103 B12R1.20 OC(C(O)=O)C1=CC=C(O)C=C1 HMDB0000822 [0,2,0,0,0,0|0,0,0]=2 104 B12R1.49 CC(CC1=CC=C(C)C=C1)C=O HMDB0031856 [0,2,0,0,0,0|1,0,1]=4 105 B12R1.106 CC1=CC=C(OS(O)(=O)=O)C=C1 HMDB0011635 [0,2,0,0,0,0|2,0,0]=4 106 B12R1.225 OC(C(O)=O)C1=CC(O)=CC=C1 HMDB0000750 [0,2,0,0,0,0|0,0,0]=2 107 B12R1.478 CCC(C(O)=O)C1=CC=CC=C1 HMDB0000329 [0,2,0,0,0,0|0,0,0]=2 108 B12R1.32 CCCC(O)CC1=CC=CC=C1 HMDB0031625 [0,2,0,0,0,0|1,0,1]=4 109 B12R1.32 CCOC(=O)CC1=CC=CC=C1 HMDB0032618 [0,2,0,0,0,0|0,0,0]=2 110 B12R1.118 COC(CC1=CC=CC=C1)OC HMDB0032615 [0,2,0,0,0,0|0,0,2]=4 111 B12R1.75 COC1=CC=CC=C1OC(C)=O HMDB0032030 [0,2,0,0,0,0|2,0,0]=4 112 B12R1.127 OC(=O)CC1=C(O)C=CC(O)=C1 HMDB0000130 [0,2,0,0,0,0|0,0,0]=2 113 B12R1.127 OC(=O)CC1=CC(=O)C=CC1=O HMDB0002334 [0,2,0,0,0,0|0,0,0]=2 114 B10R2.7 C1=CC=C2C(OCC2)=C1 HMDB0013815 [1,0,0,1,0,0|0,0,1]=3 115 B10R2.7 N1C=CC2=C1C=CC=C2 HMDB0000738 [1,0,0,1,0,0|1,0,1]=4 116 B12R2.24 OC1=CC2=CC=CC=C2C=C1 HMDB0012322 [0,0,0,1,0,1|1,0,1]=4 117 B8R1.8 O=CCC1=CN=CN1 HMDB0003905 [1,0,0,0,1,0|2,0,0]=4 118 B8R1.7 OC(=O)C1=CC=CN1 HMDB0004230 [0,0,0,0,2,0|1,0,0]=3 119 B8R1.7 OC(=O)C1=CC=CO1 HMDB0000617 [0,0,0,0,2,0|1,0,0]=3 120 B8R1.7 OC(=O)C1=COC=C1 HMDB0000444 [0,0,0,0,2,0|1,0,0]=3 121 B12R1.252 OC(=O)C/C=C/C1=CN=CC=C1 HMDB0001424 [0,0,0,0,0,2|1,0,0]=3 122 B12R1.252 OC(=O)CCCC1=CC=CC=C1 HMDB0000543 [0,0,0,0,0,2|0,0,0]=2 123 B12R1.252 OC(=O)CCCC1=CC=CN=C1 HMDB0001007 [0,0,0,0,0,2|1,0,0]=3