0 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [0,0,0,0,0,0|2,0,1]=3 1 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,0,0,0,0,0|2,0,0]=2 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|1,0,0]=1 4 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [0,0,0,0,0,0|0,1,1]=2 5 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [0,0,0,0,0,0|0,0,0]=0 6 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,0,0,0,0,0|0,0,2]=3 7 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,0,0,0,0,0|1,0,0]=2 8 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,0,0,0,0,0|2,0,0]=3 9 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [1,0,0,0,0,0|0,1,1]=3 10 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,0,0,0,0,0|0,0,0]=1 11 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [0,1,0,0,0,0|1,0,2]=4 12 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [0,1,0,0,0,0|0,1,1]=3 13 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [0,1,0,0,0,0|1,0,0]=2 14 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [0,1,0,0,0,0|2,0,0]=3 15 B10R1.1 NCCC1=CC=C(O)C=C1 HMDB0000306 [0,1,0,0,0,0|1,0,0]=2 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|0,1,1]=3 18 B10R1.1 OCCC1=CC=C(O)C=C1 HMDB0004284 [0,1,0,0,0,0|0,1,0]=2 19 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,1,0,0,0,0|1,0,0]=2 20 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,1,0,0,0,0|1,0,0]=2 21 B10R1.10 NCCC1=CC(O)=CC=C1 HMDB0004989 [0,1,0,0,0,0|1,0,0]=2 22 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,1,0,0,0,0|0,1,1]=3 23 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,1,0,0,0,0|0,1,0]=2 24 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,1,0,0,0,0|1,0,1]=3 25 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,1,0,0,0,0|1,0,0]=2 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|1,0,1]=3 28 B10R1.15 NCC(O)C1=CC=CC=C1 HMDB0001065 [0,1,0,0,0,0|1,0,0]=2 29 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,1,0,0,0,0|1,0,0]=2 30 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,1,0,0,0,0|0,1,0]=2 31 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [0,1,0,0,0,0|0,1,2]=4 32 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [0,1,0,0,0,0|0,1,1]=3 33 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [0,1,0,0,0,0|0,1,1]=3 34 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,1,0,0,0,0|1,1,1]=4 35 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,1,0,0,0,0|0,1,1]=3 36 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,1,0,0,0,0|0,1,1]=3 37 B10R1.18 OC(=O)CC1=CN=CC=C1 HMDB0001538 [0,1,0,0,0,0|1,1,1]=4 38 B8R0.4 CC/C=C/C=C/CCO HMDB0040149 [0,0,1,0,0,0|0,1,2]=4 39 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,0,1,0,0,0|2,0,0]=3 40 B8R0.4 CCC/C=C/C=C\CO HMDB0040151 [0,0,1,0,0,0|2,0,1]=4 41 B10R2.7 C1=CC=C2C(OCC2)=C1 HMDB0013815 [0,0,0,1,0,0|0,1,0]=2 42 B10R2.7 N1C=CC2=C1C=CC=C2 HMDB0000738 [0,0,0,1,0,0|1,0,2]=4 43 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,0,0,0,1,0|3,0,0]=4 44 B8R1.8 NCCC1=CNC=N1 HMDB0000870 [0,0,0,0,1,0|3,0,0]=4 45 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [1,0,1,0,0,0|1,0,1]=4 46 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [1,0,1,0,0,0|2,0,0]=4 47 B7R1.3 CC1=CC=CCC1 HMDB0031532 [2,0,0,0,0,0|0,0,2]=4 48 B7R1.3 CC1=CCCC=C1 HMDB0032395 [2,0,0,0,0,0|0,0,2]=4 49 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [2,0,0,0,0,0|1,0,0]=3 50 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [2,0,0,0,0,0|1,1,0]=4 51 B9R0.45 CC/C=C\C=C/C=C\C=O HMDB0032441 [0,1,1,0,0,0|1,0,1]=4 52 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [1,1,0,0,0,0|0,1,1]=4 53 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [1,1,0,0,0,0|0,0,0]=2 54 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [1,1,0,0,0,0|1,0,0]=3 55 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [1,1,0,0,0,0|1,0,0]=3 56 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [1,1,0,0,0,0|1,0,0]=3 57 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [1,1,0,0,0,0|1,0,0]=3 58 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [1,1,0,0,0,0|1,0,0]=3 59 B9R1.1 OC1=CC=C(C=C)C=C1 HMDB0004072 [1,1,0,0,0,0|0,0,2]=4 60 B9R1.1 OC1=CC=C(C=O)C=C1 HMDB0011718 [1,1,0,0,0,0|0,1,1]=4 61 B9R1.1 OCC1=CC=C(O)C=C1 HMDB0011724 [1,1,0,0,0,0|0,1,0]=3 62 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [1,1,0,0,0,0|0,1,1]=4 63 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [1,1,0,0,0,0|0,0,0]=2 64 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [1,1,0,0,0,0|0,0,0]=2 65 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [1,1,0,0,0,0|0,0,0]=2 66 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [1,1,0,0,0,0|1,0,0]=3 67 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [1,1,0,0,0,0|0,1,1]=4 68 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [1,1,0,0,0,0|0,1,1]=4 69 B9R1.15 COC1=C(O)C=CC=C1 HMDB0001398 [1,1,0,0,0,0|1,0,0]=3 70 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [1,1,0,0,0,0|1,0,0]=3 71 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [1,1,0,0,0,0|1,0,0]=3 72 B11R1.1 CNCCC1=CC=C(O)C=C1 HMDB0003633 [0,2,0,0,0,0|1,0,0]=3 73 B11R1.1 OC/C=C/C1=CC=C(O)C=C1 HMDB0003654 [0,2,0,0,0,0|0,1,1]=4 74 B11R1.1 OC1=CC=C(CN=C=S)C=C1 HMDB0032580 [0,2,0,0,0,0|0,0,2]=4 75 B11R1.1 OCCCC1=CC=C(O)C=C1 HMDB0032599 [0,2,0,0,0,0|0,1,0]=3 76 B11R1.22 CC(C=O)C1=CC=C(C)C=C1 HMDB0033382 [0,2,0,0,0,0|0,1,1]=4 77 B11R1.22 CC(CO)C1=CC=C(C)C=C1 HMDB0034846 [0,2,0,0,0,0|0,1,0]=3 78 B11R1.22 NC[C@H](O)C1=CC=C(O)C=C1 HMDB0004825 [0,2,0,0,0,0|1,0,0]=3 79 B11R1.22 OCC(=O)C1=CC=C(O)C=C1 HMDB0029657 [0,2,0,0,0,0|0,1,1]=4 80 B11R1.83 CCCC1=CC=C(OC)C=C1 HMDB0032626 [0,2,0,0,0,0|1,0,0]=3 81 B11R1.192 NCCC1=CC(=O)C(=O)C=C1 HMDB0012219 [0,2,0,0,0,0|1,0,0]=3 82 B11R1.192 NCCC1=CC(O)=C(O)C=C1 HMDB0000073 [0,2,0,0,0,0|1,0,0]=3 83 B11R1.192 OC1=C(O)C=C(CC=O)C=C1 HMDB0003791 [0,2,0,0,0,0|0,1,1]=4 84 B11R1.86 CC(C)OC1=CC=CC=C1O HMDB0041804 [0,2,0,0,0,0|2,0,0]=4 85 B11R1.86 OC(=O)CC1=CC=CC=C1O HMDB0000669 [0,2,0,0,0,0|0,1,1]=4 86 B11R1.157 CC1=CC(CC(O)=O)=CC=C1 HMDB0002222 [0,2,0,0,0,0|0,1,1]=4 87 B11R1.16 CNCC(O)C1=CC=CC=C1 HMDB0001387 [0,2,0,0,0,0|1,0,0]=3 88 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 HMDB0011743 [0,2,0,0,0,0|0,1,1]=4 89 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,2,0,0,0,0|2,0,0]=4 90 B11R1.36 NC(C(O)=O)C1=CC=CC=C1 HMDB0002210 [0,2,0,0,0,0|0,1,1]=4 91 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 HMDB0000703 [0,2,0,0,0,0|0,1,1]=4 92 B11R1.28 O=C/C=C/CC1=CC=CC=C1 HMDB0029602 [0,2,0,0,0,0|0,1,1]=4 93 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,2,0,0,0,0|0,1,1]=4 94 B11R1.91 CC(=O)OCC1=CC=CC=C1 HMDB0031310 [0,2,0,0,0,0|0,1,1]=4 95 B11R1.91 CC(O)/C=C\C1=CC=CC=C1 HMDB0031616 [0,2,0,0,0,0|0,1,1]=4 96 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,2,0,0,0,0|0,1,0]=3 97 B11R1.91 OC(=O)CCC1=CC=CC=C1 HMDB0000764 [0,2,0,0,0,0|0,1,0]=3 98 B11R1.91 OC(=O)COC1=CC=CC=C1 HMDB0031609 [0,2,0,0,0,0|0,1,1]=4 99 B11R1.509 CC(C)(O)CC1=CC=CC=C1 HMDB0031570 [0,2,0,0,0,0|0,1,0]=3 100 B11R2.10 S=C1NC2=C(S1)C=CC=C2 HMDB0030524 [0,1,0,1,0,0|1,0,1]=4 101 B11R2.20 C1CC2=C(CN1)C=CC=C2 HMDB0012489 [0,1,0,1,0,0|1,0,0]=3 102 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [0,1,0,1,0,0|0,1,1]=4 103 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,1,0|1,1,0]=4 104 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,1,0|1,0,0]=3