0 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [0,0,0,0,0,0|1,0,1]=2 1 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,0,0,0,0,0|2,0,0]=2 2 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,0,0,0,0,0|3,0,0]=3 3 B8R1.2 O=CC1=CC=CC=C1 HMDB0006115 [0,0,0,0,0,0|2,0,0]=2 4 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [0,0,0,0,0,0|2,0,0]=2 5 B7R1.3 CC1=CC=CCC1 HMDB0031532 [1,0,0,0,0,0|0,0,2]=3 6 B7R1.3 CC1=CCCC=C1 HMDB0032395 [1,0,0,0,0,0|0,0,2]=3 7 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [1,0,0,0,0,0|1,0,0]=2 8 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [1,0,0,0,0,0|1,1,0]=3 9 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [0,1,0,0,0,0|2,0,0]=3 10 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [0,1,0,0,0,0|1,0,0]=2 11 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [0,1,0,0,0,0|2,0,0]=3 12 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [0,1,0,0,0,0|0,1,0]=2 13 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [0,1,0,0,0,0|0,1,0]=2 14 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [0,1,0,0,0,0|0,1,0]=2 15 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [0,1,0,0,0,0|2,0,0]=3 16 B9R1.1 OC1=CC=C(C=C)C=C1 HMDB0004072 [0,1,0,0,0,0|1,0,1]=3 17 B9R1.1 OC1=CC=C(C=O)C=C1 HMDB0011718 [0,1,0,0,0,0|2,0,0]=3 18 B9R1.1 OCC1=CC=C(O)C=C1 HMDB0011724 [0,1,0,0,0,0|2,0,0]=3 19 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,1,0,0,0,0|2,0,0]=3 20 B9R1.2 COC1=NC=CC(N)=N1 HMDB0004339 [0,1,0,0,0,0|2,1,0]=4 21 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [0,1,0,0,0,0|3,0,0]=4 22 B9R1.6 CC(N)C1=CC=CC=C1 HMDB0002017 [0,1,0,0,0,0|1,0,0]=2 23 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,1,0,0,0,0|1,0,0]=2 24 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,1,0,0,0,0|1,0,0]=2 25 B9R1.6 CN(C)C1=CC=CC=C1 HMDB0001020 [0,1,0,0,0,0|1,0,0]=2 26 B9R1.6 NC(=O)C1=CC=CC=C1 HMDB0004461 [0,1,0,0,0,0|2,0,0]=3 27 B9R1.6 NC(=O)C1=CC=CN=C1 HMDB0001406 [0,1,0,0,0,0|3,0,0]=4 28 B9R1.6 OC(=O)C1=CC=CC=N1 HMDB0002243 [0,1,0,0,0,0|3,0,0]=4 29 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,1,0,0,0,0|3,0,0]=4 30 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [0,1,0,0,0,0|0,0,1]=2 31 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,1,0,0,0,0|2,0,0]=3 32 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [0,1,0,0,0,0|0,0,0]=1 33 B9R1.8 NCCC1=CC=CC=C1 HMDB0012275 [0,1,0,0,0,0|1,0,0]=2 34 B9R1.8 O=CCC1=CC=CC=C1 HMDB0006236 [0,1,0,0,0,0|1,0,1]=3 35 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [0,1,0,0,0,0|1,0,0]=2 36 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,1,0,0,0,0|2,0,0]=3 37 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [0,1,0,0,0,0|2,1,0]=4 38 B9R1.15 COC1=C(O)C=CC=C1 HMDB0001398 [0,1,0,0,0,0|0,1,0]=2 39 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,1,0,0,0,0|0,1,0]=2 40 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,1,0,0,0,0|0,1,0]=2 41 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [0,0,1,0,0,0|2,0,1]=4 42 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [0,0,1,0,0,0|3,0,0]=4 43 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,0,1,0,0,0|3,0,0]=4 44 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [0,0,0,0,1,0|2,0,1]=4 45 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,0,0,0,1,0|3,0,0]=4 46 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,0,0,0,1,0|3,0,0]=4 47 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,0,0,0,1,0|3,0,0]=4 48 B6R1.1 C1=CN=CN=C1 HMDB0003361 [2,0,0,0,0,0|2,0,0]=4 49 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [2,0,0,0,0,0|0,0,1]=3 50 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [2,0,0,0,0,0|0,0,1]=3 51 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [2,0,0,0,0,0|0,0,1]=3 52 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,1,1,0,0,0|1,0,1]=4 53 B8R0.6 CC/C=C/CC(=O)C=C HMDB0032447 [0,1,1,0,0,0|1,0,1]=4 54 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,1,0,0,0|0,1,1]=4 55 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,1,1,0,0,0|1,0,1]=4 56 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,1,0,0,0,0|0,0,0]=2 57 B8R1.3 CC1=CC=C(O)C=C1 HMDB0001858 [1,1,0,0,0,0|0,0,0]=2 58 B8R1.3 NC1=CC=C(O)C=C1 HMDB0001169 [1,1,0,0,0,0|0,1,0]=3 59 B8R1.3 O=C1C=CC(=O)C=C1 HMDB0003364 [1,1,0,0,0,0|0,1,0]=3 60 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [1,1,0,0,0,0|1,0,0]=3 61 B8R1.4 CC1=CC=CC(O)=C1 HMDB0002048 [1,1,0,0,0,0|0,0,0]=2 62 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [1,1,0,0,0,0|0,1,0]=3 63 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,1,0,0,0,0|0,0,0]=2 64 B8R1.5 O=C1C=CC=CC1=O HMDB0012133 [1,1,0,0,0,0|0,1,0]=3 65 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,1,0,0,0,0|0,1,0]=3 66 B8R1.5 OC1=CC=CC=C1O HMDB0000957 [1,1,0,0,0,0|0,1,0]=3 67 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,0,1,0|2,0,0]=4 68 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,0,1,0|2,0,0]=4 69 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,1,0,0,1,0|1,0,0]=3 70 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [0,2,0,0,0,0|1,0,0]=3 71 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [0,2,0,0,0,0|1,0,1]=4 72 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [0,2,0,0,0,0|1,0,0]=3 73 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [0,2,0,0,0,0|0,1,0]=3 74 B10R1.1 NCCC1=CC=C(O)C=C1 HMDB0000306 [0,2,0,0,0,0|1,0,0]=3 75 B10R1.1 OC1=CC=C(CC#N)C=C1 HMDB0029757 [0,2,0,0,0,0|1,0,1]=4 76 B10R1.1 OC1=CC=C(CC=O)C=C1 HMDB0003767 [0,2,0,0,0,0|1,0,1]=4 77 B10R1.1 OCCC1=CC=C(O)C=C1 HMDB0004284 [0,2,0,0,0,0|1,0,0]=3 78 B10R1.3 CCC1=CC=C(C=O)C=C1 HMDB0032024 [0,2,0,0,0,0|1,0,0]=3 79 B10R1.3 COC1=CC=C(C=O)C=C1 HMDB0029686 [0,2,0,0,0,0|0,1,0]=3 80 B10R1.3 COC1=CC=C(OC)C=C1 HMDB0029671 [0,2,0,0,0,0|0,1,0]=3 81 B10R1.3 OCC1=CC=C(C=C1)[N+]#N HMDB0032593 [0,2,0,0,0,0|2,0,0]=4 82 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,2,0,0,0,0|1,0,0]=3 83 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,2,0,0,0,0|1,0,0]=3 84 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [0,2,0,0,0,0|1,0,0]=3 85 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,2,0,0,0,0|2,0,0]=4 86 B10R1.13 NC1=CC=C(C=C1)C(O)=O HMDB0001392 [0,2,0,0,0,0|2,0,0]=4 87 B10R1.13 OC(=O)C1=CC=C(O)C=C1 HMDB0000500 [0,2,0,0,0,0|2,0,0]=4 88 B10R1.13 OC1=CC=C(C=C1)[N+]([O-])=O HMDB0001232 [0,2,0,0,0,0|2,0,0]=4 89 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,2,0,0,0,0|2,0,0]=4 90 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [0,2,0,0,0,0|2,0,0]=4 91 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,2,0,0,0,0|0,1,0]=3 92 B10R1.176 NCC1=CC=C(O)C(O)=C1 HMDB0012153 [0,2,0,0,0,0|2,0,0]=4 93 B10R1.2 CCC1=C(O)C(=O)C=CO1 HMDB0031735 [0,2,0,0,0,0|2,0,0]=4 94 B10R1.10 NCCC1=CC(O)=CC=C1 HMDB0004989 [0,2,0,0,0,0|1,0,0]=3 95 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,2,0,0,0,0|0,1,0]=3 96 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,2,0,0,0,0|0,1,0]=3 97 B10R1.30 OC1=CC(C=O)=C(O)C=C1 HMDB0004062 [0,2,0,0,0,0|2,0,0]=4 98 B10R1.113 OC(=O)C1=CC(Cl)=CC=C1 HMDB0001544 [0,2,0,0,0,0|2,0,0]=4 99 B10R1.172 COC1=CC(C=O)=CC=C1 HMDB0031459 [0,2,0,0,0,0|0,1,0]=3 100 B10R1.172 COC1=CC(OC)=CC=C1 HMDB0029672 [0,2,0,0,0,0|0,1,0]=3 101 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,2,0,0,0,0|1,0,0]=3 102 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,2,0,0,0,0|1,0,0]=3 103 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,2,0,0,0,0|1,0,0]=3 104 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,2,0,0,0,0|1,0,0]=3 105 B10R1.15 CNC(=O)C1=CN=CC=C1 HMDB0003152 [0,2,0,0,0,0|2,0,0]=4 106 B10R1.15 COC(=O)C1=CN=CC=C1 HMDB0029806 [0,2,0,0,0,0|1,1,0]=4 107 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,2,0,0,0,0|0,0,0]=2 108 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,2,0,0,0,0|1,0,0]=3 109 B10R1.15 NCC(O)C1=CC=CC=C1 HMDB0001065 [0,2,0,0,0,0|1,0,0]=3 110 B10R1.28 C[N+](C)([O-])C1=CC=CC=C1 HMDB0001466 [0,2,0,0,0,0|1,0,0]=3 111 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [0,2,0,0,0,0|1,0,0]=3 112 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,2,0,0,0,0|1,0,0]=3 113 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,2,0,0,0,0|1,0,0]=3 114 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,2,0,0,0,0|1,0,0]=3 115 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,2,0,0,0,0|1,0,0]=3 116 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,2,0,0,0,0|1,0,0]=3 117 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,2,0,0,0,0|0,1,0]=3 118 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,2,0,0,0,0|0,1,0]=3 119 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [0,2,0,0,0,0|1,0,1]=4 120 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [0,2,0,0,0,0|1,0,0]=3 121 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [0,2,0,0,0,0|1,0,0]=3 122 B10R1.18 CC(=O)NC1=CC=CC=C1 HMDB0001250 [0,2,0,0,0,0|1,0,0]=3 123 B10R1.18 NC(=O)CC1=CC=CC=C1 HMDB0010715 [0,2,0,0,0,0|1,0,1]=4 124 B10R1.18 OC(=O)CC1=CC=CC=C1 HMDB0000209 [0,2,0,0,0,0|1,0,1]=4 125 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [0,2,0,0,0,0|0,1,0]=3 126 B10R2.7 C1=CC=C2C(OCC2)=C1 HMDB0013815 [0,1,0,1,0,0|0,1,0]=3 127 B10R2.7 N1C=CC2=C1C=CC=C2 HMDB0000738 [0,1,0,1,0,0|1,0,1]=4 128 B6R1.2 CC1=CC=CO1 HMDB0013749 [1,0,0,0,1,0|1,0,0]=3 129 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,1,0|1,0,0]=3