0 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,0,0,0,0,0|2,0,1]=3 2 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [0,0,0,0,0,0|2,0,0]=2 3 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [0,0,0,0,0,0|1,0,1]=2 4 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [0,0,0,0,0,0|0,0,0]=0 5 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [0,0,0,0,0,0|0,1,1]=2 6 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,0,0,0,0,0|0,0,1]=2 7 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,0|1,0,1]=3 8 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,0|2,0,1]=4 9 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [1,0,0,0,0,0|0,0,0]=1 10 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,0,0,0,0,0|0,1,0]=2 11 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [0,1,0,0,0,0|1,0,1]=3 12 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [0,1,0,0,0,0|0,0,0]=1 13 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [0,1,0,0,0,0|1,0,1]=3 14 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [0,1,0,0,0,0|2,0,1]=4 15 B10R1.1 NCCC1=CC=C(O)C=C1 HMDB0000306 [0,1,0,0,0,0|1,0,1]=3 16 B10R1.1 OC1=CC=C(CC#N)C=C1 HMDB0029757 [0,1,0,0,0,0|1,0,1]=3 17 B10R1.1 OC1=CC=C(CC=O)C=C1 HMDB0003767 [0,1,0,0,0,0|0,0,0]=1 18 B10R1.1 OCCC1=CC=C(O)C=C1 HMDB0004284 [0,1,0,0,0,0|0,0,2]=3 19 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,1,0,0,0,0|1,0,1]=3 20 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,1,0,0,0,0|1,0,1]=3 21 B10R1.10 NCCC1=CC(O)=CC=C1 HMDB0004989 [0,1,0,0,0,0|1,0,1]=3 22 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,1,0,0,0,0|0,0,0]=1 23 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,1,0,0,0,0|0,0,2]=3 24 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,1,0,0,0,0|1,0,2]=4 25 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,1,0,0,0,0|1,0,1]=3 26 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,1,0,0,0,0|2,0,1]=4 27 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,1,0,0,0,0|1,0,2]=4 28 B10R1.15 NCC(O)C1=CC=CC=C1 HMDB0001065 [0,1,0,0,0,0|1,0,1]=3 29 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,1,0,0,0,0|1,0,1]=3 30 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,1,0,0,0,0|0,0,2]=3 31 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [0,1,0,0,0,0|0,0,1]=2 32 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [0,1,0,0,0,0|0,0,2]=3 33 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [0,1,0,0,0,0|0,0,2]=3 34 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,1,0,0,0,0|1,0,0]=2 35 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,1,0,0,0,0|0,0,0]=1 36 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,1,0,0,0,0|0,0,0]=1 37 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,1,0,0,0,0|1,0,0]=2 38 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,0,1,0,0,0|2,0,1]=4 39 B10R2.7 C1=CC=C2C(OCC2)=C1 HMDB0013815 [0,0,0,1,0,0|0,0,2]=3 40 B10R2.7 N1C=CC2=C1C=CC=C2 HMDB0000738 [0,0,0,1,0,0|1,0,1]=3 41 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,0,0,0,1,0|3,0,0]=4 42 B8R1.8 O=CCC1=CN=CN1 HMDB0003905 [0,0,0,0,1,0|2,0,0]=3 43 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [1,0,1,0,0,0|1,0,0]=3 44 B7R1.3 CC1=CC=CCC1 HMDB0031532 [2,0,0,0,0,0|0,0,2]=4 45 B7R1.3 CC1=CCCC=C1 HMDB0032395 [2,0,0,0,0,0|0,0,2]=4 46 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [2,0,0,0,0,0|1,0,0]=3 47 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [2,0,0,0,0,0|1,0,1]=4 48 B9R0.45 CC/C=C\C/C=C\CC=O HMDB0031152 [0,1,1,0,0,0|0,0,2]=4 49 B9R0.45 CC/C=C\C=C/C=C\C=O HMDB0032441 [0,1,1,0,0,0|0,0,2]=4 50 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [1,1,0,0,0,0|0,0,0]=2 51 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [1,1,0,0,0,0|0,0,1]=3 52 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [1,1,0,0,0,0|1,0,1]=4 53 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [1,1,0,0,0,0|1,0,1]=4 54 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [1,1,0,0,0,0|1,0,1]=4 55 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [1,1,0,0,0,0|1,0,1]=4 56 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [1,1,0,0,0,0|1,0,0]=3 57 B9R1.1 OC1=CC=C(C=C)C=C1 HMDB0004072 [1,1,0,0,0,0|0,0,1]=3 58 B9R1.1 OC1=CC=C(C=O)C=C1 HMDB0011718 [1,1,0,0,0,0|0,0,0]=2 59 B9R1.1 OCC1=CC=C(O)C=C1 HMDB0011724 [1,1,0,0,0,0|0,0,1]=3 60 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,1,0,0,0,0|0,0,0]=2 61 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,1,0,0,0,0|2,0,0]=4 62 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [1,1,0,0,0,0|0,0,1]=3 63 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,1,0,0,0,0|0,0,1]=3 64 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,1,0,0,0,0|0,0,1]=3 65 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [1,1,0,0,0,0|1,0,1]=4 66 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [1,1,0,0,0,0|0,0,0]=2 67 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [1,1,0,0,0,0|1,0,0]=3 68 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [1,1,0,0,0,0|1,0,0]=3 69 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [1,1,0,0,0,0|1,0,0]=3 70 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [1,1,0,0,0,0|0,0,0]=2 71 B9R1.15 COC1=C(O)C=CC=C1 HMDB0001398 [1,1,0,0,0,0|1,0,1]=4 72 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,1,0,0,0,0|1,0,1]=4 73 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,1,0,0,0,0|1,0,1]=4 74 B9R1.15 OC1=C(COC=C1)C=O HMDB0031256 [1,1,0,0,0,0|1,0,1]=4 75 B9R1.7 CN1C=NC(CC=O)=C1 HMDB0004181 [0,1,0,0,1,0|2,0,0]=4 76 B9R1.13 OC(=O)CC1=CN=CN1 HMDB0002024 [0,1,0,0,1,0|2,0,0]=4 77 B9R1.13 OC(=O)CN1C=CN=C1 HMDB0029736 [0,1,0,0,1,0|2,0,0]=4 78 B11R1.1 CC1=CC=C(/C=C/C=O)C=C1 HMDB0029640 [0,2,0,0,0,0|0,0,1]=3 79 B11R1.1 CNCCC1=CC=C(O)C=C1 HMDB0003633 [0,2,0,0,0,0|1,0,1]=4 80 B11R1.1 OC/C=C/C1=CC=C(O)C=C1 HMDB0003654 [0,2,0,0,0,0|0,0,2]=4 81 B11R1.1 OC1=CC=C(CN=C=S)C=C1 HMDB0032580 [0,2,0,0,0,0|0,1,1]=4 82 B11R1.1 OCCCC1=CC=C(O)C=C1 HMDB0032599 [0,2,0,0,0,0|0,0,2]=4 83 B11R1.20 CC(=O)OC1=CC=C(C)C=C1 HMDB0032075 [0,2,0,0,0,0|1,0,0]=3 84 B11R1.22 CC(C=O)C1=CC=C(C)C=C1 HMDB0033382 [0,2,0,0,0,0|0,0,0]=2 85 B11R1.22 CC(CO)C1=CC=C(C)C=C1 HMDB0034846 [0,2,0,0,0,0|0,0,2]=4 86 B11R1.22 NC[C@H](O)C1=CC=C(O)C=C1 HMDB0004825 [0,2,0,0,0,0|1,0,1]=4 87 B11R1.83 CCCC1=CC=C(OC)C=C1 HMDB0032626 [0,2,0,0,0,0|1,0,1]=4 88 B11R1.83 COC1=CC=C(/C=C\C)C=C1 HMDB0030837 [0,2,0,0,0,0|1,0,1]=4 89 B11R1.192 NCCC1=CC(=O)C(=O)C=C1 HMDB0012219 [0,2,0,0,0,0|1,0,1]=4 90 B11R1.192 NCCC1=CC(O)=C(O)C=C1 HMDB0000073 [0,2,0,0,0,0|1,0,1]=4 91 B11R1.192 OC1=C(O)C=C(CC=O)C=C1 HMDB0003791 [0,2,0,0,0,0|0,0,0]=2 92 B11R1.17 OC1=CC=CC=C1/C=C/C=O HMDB0031725 [0,2,0,0,0,0|0,0,1]=3 93 B11R1.86 CC(=O)OC1=CC=CC=C1C HMDB0032073 [0,2,0,0,0,0|1,0,0]=3 94 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,2,0,0,0,0|0,0,0]=2 95 B11R1.157 CC1=CC(CC(O)=O)=CC=C1 HMDB0002222 [0,2,0,0,0,0|0,0,0]=2 96 B11R1.16 CNCC(O)C1=CC=CC=C1 HMDB0001387 [0,2,0,0,0,0|1,0,1]=4 97 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [0,2,0,0,0,0|0,0,0]=2 98 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,2,0,0,0,0|2,0,0]=4 99 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [0,2,0,0,0,0|0,0,0]=2 100 B11R1.36 OC(=O)C(=O)C1=CC=CC=C1 HMDB0001587 [0,2,0,0,0,0|0,0,1]=3 101 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [0,2,0,0,0,0|0,0,0]=2 102 B11R1.28 O=C/C=C/CC1=CC=CC=C1 HMDB0029602 [0,2,0,0,0,0|0,0,0]=2 103 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,2,0,0,0,0|0,0,1]=3 104 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,2,0,0,0,0|0,0,0]=2 105 B11R1.91 CC(=O)/C=C/C1=CC=CC=C1 HMDB0031617 [0,2,0,0,0,0|0,0,1]=3 106 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,2,0,0,0,0|0,0,0]=2 107 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,2,0,0,0,0|0,0,2]=4 108 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,2,0,0,0,0|0,0,2]=4 109 B11R1.91 OC(=O)/C=C/C1=CC=CC=C1 HMDB0000930 [0,2,0,0,0,0|0,0,1]=3 110 B11R1.91 OC(=O)/C=C\C1=CC=CC=C1 HMDB0000567 [0,2,0,0,0,0|0,0,1]=3 111 B11R1.91 OC(=O)CCC1=CC=CC=C1 HMDB0000764 [0,2,0,0,0,0|0,0,0]=2 112 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,2,0,0,0,0|0,0,0]=2 113 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,2,0,0,0,0|0,0,2]=4 114 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [0,1,0,1,0,0|1,0,1]=4 115 B11R2.10 S=C1NC2=C(S1)C=CC=C2 HMDB0030524 [0,1,0,1,0,0|1,1,0]=4 116 B11R2.20 C1=CC2=CC=CC=C2C=C1 HMDB0029751 [0,1,0,1,0,0|1,0,1]=4 117 B11R2.20 C1CC2=C(CN1)C=CC=C2 HMDB0012489 [0,1,0,1,0,0|1,0,1]=4 118 B11R2.1 C=C1C=NC2=CC=CC=C12 HMDB0011664 [0,1,0,1,0,0|1,0,1]=4 119 B11R2.1 CC1=CNC2=C1C=CC=C2 HMDB0000466 [0,1,0,1,0,0|1,0,1]=4 120 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,1,0,1,0,0|0,0,0]=2 121 B11R2.1 OC1=CNC2=CC=CC=C12 HMDB0004094 [0,1,0,1,0,0|0,0,2]=4 122 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,0,0,0,1,0|1,0,1]=4 123 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,0,0,0,1,0|1,0,0]=3 124 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,1,0|1,0,1]=4 125 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,1,0|1,1,0]=4