0 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,0,0,0,0,0|2,0,2]=4 1 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [0,0,0,0,0,0|0,0,0]=0 2 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [0,0,0,0,0,0|2,0,0]=2 3 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [0,0,0,0,0,0|3,0,0]=3 4 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [1,0,0,0,0,0|1,0,0]=2 6 B7R1.3 CC1=CC=CCC1 HMDB0031532 [1,0,0,0,0,0|1,0,1]=3 7 B7R1.3 CC1=CCCC=C1 HMDB0032395 [1,0,0,0,0,0|1,0,1]=3 8 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [1,0,0,0,0,0|1,0,0]=2 9 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [1,0,0,0,0,0|2,0,0]=3 10 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,1,0,0,0,0|1,0,1]=3 11 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [0,1,0,0,0,0|3,0,0]=4 12 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [0,1,0,0,0,0|3,0,0]=4 13 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [0,1,0,0,0,0|3,0,0]=4 14 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [0,1,0,0,0,0|2,0,0]=3 15 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [0,1,0,0,0,0|2,0,0]=3 16 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,1,0,0,0,0|1,0,0]=2 17 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,1,0,0,0,0|1,0,0]=2 18 B9R1.3 OC1=C(Br)C=CC=C1Br HMDB0032080 [0,1,0,0,0,0|3,0,0]=4 19 B9R1.69 CC1=C(N)C=C(N)C=C1 HMDB0041799 [0,1,0,0,0,0|3,0,0]=4 20 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,1,0,0,0,0|2,0,0]=3 21 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,1,0,0,0,0|2,0,0]=3 22 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [0,1,0,0,0,0|3,0,0]=4 23 B9R1.69 OC1=C(Br)C=C(Br)C=C1 HMDB0032079 [0,1,0,0,0,0|3,0,0]=4 24 B9R1.69 OC1=CC(=N)C=CC1=O HMDB0031713 [0,1,0,0,0,0|3,0,0]=4 25 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,0,1,0,0,0|3,0,0]=4 26 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [0,0,1,0,0,0|2,0,1]=4 27 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [0,0,1,0,0,0|2,0,1]=4 28 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,0,0,0,1,0|1,0,2]=4 29 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [0,0,0,0,1,0|1,0,0]=2 30 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [0,0,0,0,1,0|1,0,0]=2 31 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [0,0,0,0,1,0|2,0,0]=3 32 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [0,0,0,0,1,0|2,0,0]=3 33 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [0,0,0,0,1,0|1,0,0]=2 34 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [0,0,0,0,1,0|1,0,0]=2 35 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [0,0,0,0,1,0|1,0,0]=2 36 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [0,0,0,0,1,0|1,0,0]=2 37 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [0,0,0,0,1,0|1,0,0]=2 38 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [0,0,0,0,1,0|2,0,0]=3 39 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [0,0,0,0,1,0|2,0,0]=3 40 B7R1.2 CC1CN=C(C)N1 HMDB0037787 [0,0,0,0,1,0|1,0,2]=4 41 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,0,0,0,1,0|2,0,1]=4 42 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,0,0,0,1,0|1,0,0]=2 43 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [0,0,0,0,1,0|1,0,0]=2 44 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [0,0,0,0,1,0|1,0,0]=2 45 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,0,0,0,1,0|2,0,0]=3 46 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,0,0,0,1,0|2,0,0]=3 47 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,0,0,0,1,0|2,0,1]=4 48 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,0,0,0,1,0|2,0,0]=3 49 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [1,0,1,0,0,0|1,0,1]=4 50 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [1,0,1,0,0,0|1,0,1]=4 51 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [1,0,1,0,0,0|2,0,0]=4 52 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [1,0,1,0,0,0|1,0,1]=4 53 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [1,0,1,0,0,0|1,0,0]=3 54 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [1,0,1,0,0,0|2,0,0]=4 55 B6R1.1 C1=CN=CC=N1 HMDB0034176 [2,0,0,0,0,0|1,0,0]=3 56 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [2,0,0,0,0,0|1,0,0]=3 57 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [2,0,0,0,0,0|1,0,0]=3 58 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [2,0,0,0,0,0|1,0,0]=3 59 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,1,0,0,0|2,0,0]=4 60 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,1,1,0,0,0|2,0,0]=4 61 B8R0.28 CC(C)=C/C=C\C(C)=O HMDB0031582 [0,1,1,0,0,0|1,0,1]=4 62 B8R0.1 C/C=C\C(=O)OCC=C HMDB0032067 [0,1,1,0,0,0|2,0,0]=4 63 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [1,1,0,0,0,0|1,0,1]=4 64 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [1,1,0,0,0,0|1,0,1]=4 65 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [1,1,0,0,0,0|2,0,0]=4 66 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [1,1,0,0,0,0|1,0,0]=3 67 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [1,1,0,0,0,0|1,0,0]=3 68 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [1,1,0,0,0,0|1,0,0]=3 69 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [1,1,0,0,0,0|1,0,0]=3 70 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [1,1,0,0,0,0|1,0,0]=3 71 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [1,1,0,0,0,0|1,0,0]=3 72 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [1,1,0,0,0,0|1,0,0]=3 73 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [1,1,0,0,0,0|0,0,0]=2 74 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [1,1,0,0,0,0|1,0,0]=3 75 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,1,0,0,0,0|1,0,0]=3 76 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [1,1,0,0,0,0|1,0,0]=3 77 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [1,1,0,0,0,0|1,0,0]=3 78 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,1,0,0,0,0|1,0,0]=3 79 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,1,0,0,0,0|2,0,0]=4 80 B8R1.5 OC1=CC=COC1=O HMDB0032994 [1,1,0,0,0,0|2,0,0]=4 81 B8R1.1 CC1=CC=C(CS)O1 HMDB0039800 [0,1,0,0,1,0|1,0,0]=3 82 B8R1.1 CC1=CC=C(O1)C=O HMDB0033002 [0,1,0,0,1,0|1,0,1]=4 83 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [0,1,0,0,1,0|1,0,1]=4 84 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,0,1,0|1,0,0]=3 85 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,0,1,0|1,0,0]=3 86 B8R1.1 CCC1=CN=C(C)O1 HMDB0037859 [0,1,0,0,1,0|1,0,0]=3 87 B8R1.1 CCC1=CN=C(C)S1 HMDB0040096 [0,1,0,0,1,0|1,0,0]=3 88 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [0,1,0,0,1,0|2,0,0]=4 89 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [0,1,0,0,1,0|2,0,0]=4 90 B8R1.1 CCC1=NC(C)=CO1 HMDB0037837 [0,1,0,0,1,0|2,0,0]=4 91 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [0,1,0,0,1,0|2,0,0]=4 92 B8R1.1 CCC1=NC=C(C)O1 HMDB0037858 [0,1,0,0,1,0|1,0,0]=3 93 B8R1.1 COC1=CN=C(C)S1 HMDB0037178 [0,1,0,0,1,0|1,0,0]=3 94 B8R1.1 CSC1=CC=C(C)O1 HMDB0041566 [0,1,0,0,1,0|1,0,0]=3 95 B8R1.1 CSC1=CC=C(C)S1 HMDB0040259 [0,1,0,0,1,0|1,0,0]=3 96 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,1,0,0,1,0|1,0,0]=3 97 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [0,1,0,0,1,0|1,0,0]=3 98 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [0,1,0,0,1,0|1,0,0]=3 99 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [0,1,0,0,1,0|1,0,0]=3 100 B8R1.18 CC1OC(=O)C(C)=C1 HMDB0039778 [0,1,0,0,1,0|1,0,1]=4 101 B8R1.18 CC1OC(C)=CC1=O HMDB0032233 [0,1,0,0,1,0|1,0,1]=4 102 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,1,0,0,1,0|1,0,0]=3 103 B8R1.50 OC1=C(O)C(=O)C=C1 HMDB0039437 [0,1,0,0,1,0|2,0,0]=4 104 B8R1.11 CC1=C(SC=N1)C=C HMDB0031858 [0,1,0,0,1,0|1,0,1]=4 105 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [0,1,0,0,1,0|1,0,0]=3 106 B8R1.11 CCC1=C(C)N=CS1 HMDB0029732 [0,1,0,0,1,0|1,0,0]=3 107 B8R1.11 CCC1=C(C)SC=N1 HMDB0040062 [0,1,0,0,1,0|1,0,0]=3 108 B8R1.11 CSC1=C(C)OC=C1 HMDB0036610 [0,1,0,0,1,0|1,0,0]=3 109 B10R1.2 CCC1=C(O)C(=O)C=CO1 HMDB0031735 [0,2,0,0,0,0|2,0,0]=4 110 B10R1.2 CCC1=C(O)C(O)=CC=C1 HMDB0040177 [0,2,0,0,0,0|2,0,0]=4 111 B10R1.8 CCC1=CC(O)=CC(C)=C1 HMDB0038985 [0,2,0,0,0,0|1,0,0]=3 112 B10R1.30 CCC1=C(O)C=CC(C)=C1 HMDB0038988 [0,2,0,0,0,0|1,0,0]=3 113 B10R1.30 CCC1=CC(O)=CC=C1C HMDB0038986 [0,2,0,0,0,0|2,0,0]=4 114 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,2,0,0,0,0|1,0,0]=3 115 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,2,0,0,0,0|2,0,0]=4 116 B10R1.113 CC(=O)C1=CC=CC(C)=N1 HMDB0037072 [0,2,0,0,0,0|2,0,0]=4 117 B10R1.113 CC(=O)C1=CC=NC(C)=C1 HMDB0040223 [0,2,0,0,0,0|0,0,0]=2 118 B10R1.113 CC(=O)C1=NC(C)=NC=C1 HMDB0037819 [0,2,0,0,0,0|1,0,0]=3 119 B10R1.113 CC(=O)C1=NC=CC(C)=C1 HMDB0037071 [0,2,0,0,0,0|0,0,0]=2 120 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [0,2,0,0,0,0|1,0,0]=3 121 B10R1.172 COC1=CC(C=O)=CC=C1 HMDB0031459 [0,2,0,0,0,0|1,0,1]=4 122 B10R1.172 COC1=CC(OC)=CC=C1 HMDB0029672 [0,2,0,0,0,0|1,0,0]=3 123 B10R1.176 CCC1=CC(O)=C(O)C=C1 HMDB0040174 [0,2,0,0,0,0|2,0,0]=4 124 B10R1.176 CCC1=CC=C(O)C(C)=C1 HMDB0038984 [0,2,0,0,0,0|1,0,0]=3 125 B10R1.176 OCC1=CC(=O)C(O)=CO1 HMDB0032923 [0,2,0,0,0,0|2,0,0]=4 126 B10R1.22 CC1=CC(C)=C(O)C(C)=C1 HMDB0032544 [0,2,0,0,0,0|1,0,0]=3 127 B10R1.22 CC1=CC(O)=CC(C)=C1O HMDB0032137 [0,2,0,0,0,0|1,0,0]=3 128 B10R1.119 CC1=C(C)C(O)=C(C)C=C1 HMDB0029667 [0,2,0,0,0,0|1,0,0]=3 129 B10R1.119 CC1=C(O)C(=O)C(O)=CO1 HMDB0032988 [0,2,0,0,0,0|2,0,0]=4 130 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,2,0,0,0,0|1,0,0]=3 131 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [0,2,0,0,0,0|2,0,0]=4 132 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [0,2,0,0,0,0|2,0,0]=4 133 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,2,0,0,0,0|1,0,0]=3 134 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,1,0|0,0,1]=3 135 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,1,0|1,0,0]=3 136 B6R1.2 CC1=CN=CS1 HMDB0033117 [1,0,0,0,1,0|1,0,0]=3 137 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,1,0|1,0,0]=3 138 B6R1.2 CC1=CSC=N1 HMDB0033116 [1,0,0,0,1,0|1,0,0]=3 139 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,1,0|1,0,0]=3 140 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,1,0|2,0,0]=4