0 B8R1.1 CC1=CC=C(CS)O1 HMDB0039800 [0,0,0,0,0,0|0,1,0]=1 1 B8R1.1 CC1=CC=C(O1)C=O HMDB0033002 [0,0,0,0,0,0|0,0,2]=2 2 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [0,0,0,0,0,0|0,1,2]=3 3 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,0,0,0,0,0|1,0,0]=1 4 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,0,0,0,0,0|1,1,0]=2 5 B8R1.1 CCC1=CN=C(C)O1 HMDB0037859 [0,0,0,0,0,0|2,0,0]=2 6 B8R1.1 CCC1=CN=C(C)S1 HMDB0040096 [0,0,0,0,0,0|2,1,0]=3 7 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [0,0,0,0,0,0|3,0,0]=3 8 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [0,0,0,0,0,0|3,0,0]=3 9 B8R1.1 CCC1=NC(C)=CO1 HMDB0037837 [0,0,0,0,0,0|3,0,0]=3 10 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [0,0,0,0,0,0|3,0,0]=3 11 B8R1.1 CCC1=NC=C(C)O1 HMDB0037858 [0,0,0,0,0,0|2,0,0]=2 12 B8R1.1 COC1=CN=C(C)S1 HMDB0037178 [0,0,0,0,0,0|3,1,0]=4 13 B8R1.1 CSC1=CC=C(C)O1 HMDB0041566 [0,0,0,0,0,0|2,0,0]=2 14 B8R1.1 CSC1=CC=C(C)S1 HMDB0040259 [0,0,0,0,0,0|2,1,0]=3 15 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,0,0,0,0,0|1,1,1]=4 16 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,0,0,0,0,0|1,0,0]=2 17 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,0,0,0,0,0|1,1,0]=3 18 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,0,0,0,0,0|3,0,0]=4 19 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,0,0,0,0,0|3,0,0]=4 20 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,0,0,0,0,0|2,1,0]=4 21 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [1,0,0,0,0,0|1,0,2]=4 22 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [1,0,0,0,0,0|0,0,2]=3 23 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,0,0,0,0,0|0,1,2]=4 24 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,0,0,0,0,0|0,0,0]=1 25 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,0,0,0,0,0|0,1,0]=2 26 B7R1.1 OCC1=CSC=C1 HMDB0041504 [1,0,0,0,0,0|2,0,0]=3 27 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,0,0,0,0,0|0,1,0]=2 28 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,0,0,0|0,2,0]=3 29 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [1,0,0,0,0,0|2,0,0]=3 30 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [1,0,0,0,0,0|2,0,0]=3 31 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [1,0,0,0,0,0|2,1,0]=4 32 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [1,0,0,0,0,0|2,1,0]=4 33 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [1,0,0,0,0,0|1,0,0]=2 34 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [1,0,0,0,0,0|0,0,0]=1 35 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [1,0,0,0,0,0|0,1,0]=2 36 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [1,0,0,0,0,0|1,0,0]=2 37 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [1,0,0,0,0,0|1,1,0]=3 38 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [1,0,0,0,0,0|2,0,0]=3 39 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [1,0,0,0,0,0|2,0,0]=3 40 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [1,0,0,0,0,0|0,0,2]=3 41 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [1,0,0,0,0,0|2,0,1]=4 42 B9R1.7 CCCC1=CN=C(C)O1 HMDB0037860 [0,1,0,0,0,0|2,0,0]=3 43 B9R1.7 CCCC1=COC(C)=N1 HMDB0037853 [0,1,0,0,0,0|3,0,0]=4 44 B9R1.7 CCCC1=NC(C)=CO1 HMDB0037854 [0,1,0,0,0,0|3,0,0]=4 45 B9R1.7 CCCC1=NC=C(C)O1 HMDB0037861 [0,1,0,0,0,0|2,0,0]=3 46 B9R1.21 CCC1=CN=C(CC)S1 HMDB0040097 [0,1,0,0,0,0|2,1,0]=4 47 B9R1.21 CCC1=NC(CC)=CS1 HMDB0040101 [0,1,0,0,0,0|3,0,0]=4 48 B9R1.21 OCC1=CC=C(O1)C=O HMDB0034355 [0,1,0,0,0,0|0,0,1]=2 49 B9R1.22 CCC1=C(C)N=C(C)O1 HMDB0037867 [0,1,0,0,0,0|2,0,0]=3 50 B9R1.22 CCC1=C(C)N=C(C)S1 HMDB0040070 [0,1,0,0,0,0|2,1,0]=4 51 B9R1.22 CCC1=C(C)OC(C)=N1 HMDB0037866 [0,1,0,0,0,0|3,0,0]=4 52 B9R1.22 CCC1=C(C)SC(C)=N1 HMDB0040069 [0,1,0,0,0,0|3,0,0]=4 53 B9R1.23 CCC1=NC(C)=C(C)O1 HMDB0037865 [0,1,0,0,0,0|2,0,0]=3 54 B9R1.23 CCC1=NC(C)=C(C)S1 HMDB0040068 [0,1,0,0,0,0|2,1,0]=4 55 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [0,1,0,0,0,0|0,0,2]=3 56 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [0,1,0,0,0,0|0,1,2]=4 57 B9R1.35 CC(C)C1=CC=C(C)O1 HMDB0033238 [0,1,0,0,0,0|1,0,0]=2 58 B9R1.35 CC(C)C1=CSC(C)=N1 HMDB0040100 [0,1,0,0,0,0|3,0,0]=4 59 B9R1.35 CC(C)C1=NC(C)=CS1 HMDB0037156 [0,1,0,0,0,0|3,0,0]=4 60 B9R1.35 CC(C)C1OC(=O)C=C1 HMDB0041474 [0,1,0,0,0,0|2,0,1]=4 61 B9R1.35 CC(O)C1OC(=O)C=C1 HMDB0033285 [0,1,0,0,0,0|1,0,1]=3 62 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,0,1,0,0,0|2,0,1]=4 63 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,0,1,0,0,0|2,0,1]=4 64 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [0,0,1,0,0,0|1,0,2]=4 65 B7R0.4 CC/C=C\CC(C)O HMDB0041320 [0,0,1,0,0,0|1,0,2]=4 66 B7R0.4 CC/C=C\CC(O)=O HMDB0031501 [0,0,1,0,0,0|2,0,1]=4 67 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [0,0,1,0,0,0|1,0,2]=4 68 B7R0.4 CCC/C=C/C(O)=O HMDB0010719 [0,0,1,0,0,0|2,0,1]=4 69 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [0,0,0,0,0,1|1,0,2]=4 70 B9R1.1 CC1=CC=C(CO)C=C1 HMDB0041609 [0,0,0,0,0,1|1,0,0]=2 71 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [0,0,0,0,0,1|3,0,0]=4 72 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [0,0,0,0,0,1|2,0,0]=3 73 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [0,0,0,0,0,1|2,0,0]=3 74 B9R1.1 CCC1=NC=C(C)N=C1 HMDB0041568 [0,0,0,0,0,1|3,0,0]=4 75 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [0,0,0,0,0,1|3,0,0]=4 76 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [0,0,0,0,0,1|3,0,0]=4 77 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,0,0,0,0,1|1,0,2]=4 78 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [0,0,0,0,0,1|2,0,0]=3 79 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [0,0,0,0,0,1|3,0,0]=4 80 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [0,0,0,0,0,1|3,0,0]=4 81 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [1,0,1,0,0,0|2,0,0]=4 82 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [1,0,1,0,0,0|1,0,1]=4 83 B6R0.1 CCOC(=O)C=C HMDB0033978 [1,0,1,0,0,0|0,0,2]=4 84 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [1,0,1,0,0,0|2,0,0]=4 85 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [1,0,1,0,0,0|1,0,0]=3 86 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [1,0,1,0,0,0|2,0,0]=4 87 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [1,0,1,0,0,0|0,0,2]=4 88 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [1,0,1,0,0,0|0,0,2]=4 89 B6R0.6 C/C=C\CCCO HMDB0031502 [1,0,1,0,0,0|0,0,2]=4 90 B6R0.6 CC/C=C\CCO HMDB0030003 [1,0,1,0,0,0|0,0,2]=4 91 B6R0.6 CCC/C=C/CO HMDB0030952 [1,0,1,0,0,0|0,0,2]=4 92 B6R1.2 CC1=CC=CN1 HMDB0033114 [2,0,0,0,0,0|1,0,0]=3 93 B6R1.2 CC1=CC=CS1 HMDB0033118 [2,0,0,0,0,0|0,1,0]=3 94 B6R1.2 CC1=CN=CS1 HMDB0033117 [2,0,0,0,0,0|1,1,0]=4 95 B6R1.2 CC1=CSC=C1 HMDB0033119 [2,0,0,0,0,0|2,0,0]=4 96 B6R1.2 CC1=CSC=N1 HMDB0033116 [2,0,0,0,0,0|2,0,0]=4 97 B6R1.2 CN1C=CC=C1 HMDB0033113 [2,0,0,0,0,0|2,0,0]=4 98 B6R1.2 O=C1OCC=C1 HMDB0032330 [2,0,0,0,0,0|0,0,2]=4 99 B6R1.2 SC1=CC=CS1 HMDB0029720 [2,0,0,0,0,0|0,2,0]=4 100 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,1,1,0,0,0|1,0,1]=4 101 B8R0.28 CC(C)/C=C\C=C(C)C HMDB0031415 [0,1,1,0,0,0|2,0,0]=4 102 B8R1.7 CC(=O)C1=CC=CO1 HMDB0033127 [1,1,0,0,0,0|0,0,2]=4 103 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [1,1,0,0,0,0|1,0,0]=3 104 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [1,1,0,0,0,0|0,1,0]=3 105 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [1,1,0,0,0,0|1,0,0]=3 106 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [1,1,0,0,0,0|1,1,0]=4 107 B8R1.8 COCC1=CC=CO1 HMDB0034247 [1,1,0,0,0,0|0,0,0]=2 108 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [1,1,0,0,0,0|0,1,0]=3 109 B8R1.11 CCC1=C(C)N=CO1 HMDB0037863 [1,1,0,0,0,0|2,0,0]=4 110 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [1,1,0,0,0,0|0,0,0]=2 111 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [1,1,0,0,0,0|0,0,0]=2 112 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [1,1,0,0,0,0|1,0,0]=3 113 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [1,1,0,0,0,0|1,1,0]=4 114 B8R1.18 CC1OC(=O)C(C)=C1 HMDB0039778 [1,1,0,0,0,0|0,0,2]=4 115 B8R1.18 CC1OC(C)=CC1=O HMDB0032233 [1,1,0,0,0,0|0,0,1]=3 116 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [1,1,0,0,0,0|1,0,0]=3 117 B8R1.50 OC1=C(O)C(=O)C=C1 HMDB0039437 [1,1,0,0,0,0|2,0,0]=4 118 B8R1.51 CC1(C)OC(=O)C=C1 HMDB0040260 [1,1,0,0,0,0|0,0,2]=4 119 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [0,1,0,0,0,1|1,0,1]=4 120 B10R1.3 COC1=CC=C(CO)C=C1 HMDB0034241 [0,1,0,0,0,1|1,0,0]=3 121 B10R1.3 OCC1=CC=C(C=C1)[N+]#N HMDB0032593 [0,1,0,0,0,1|2,0,0]=4 122 B10R1.13 CC(C)C1=CC=C(C)CC1 HMDB0036995 [0,1,0,0,0,1|2,0,0]=4 123 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [0,1,0,0,0,1|1,0,0]=3 124 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,1,0,0,0,1|1,0,1]=4 125 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [0,1,0,0,0,1|2,0,0]=4 126 B10R1.176 OCC1=CC(=O)C(O)=CO1 HMDB0032923 [0,1,0,0,0,1|1,0,0]=3 127 B10R1.8 CC1=CC(=O)CC(CO)O1 HMDB0041427 [0,1,0,0,0,1|0,0,1]=3 128 B10R1.8 CC1CC(=O)C=C(CO)O1 HMDB0041426 [0,1,0,0,0,1|0,0,1]=3 129 B10R1.8 CCC1=CC(O)=CC(C)=C1 HMDB0038985 [0,1,0,0,0,1|2,0,0]=4 130 B10R1.10 CC1=NC(CC=C)=CN=C1 HMDB0039992 [0,1,0,0,0,1|2,0,0]=4 131 B10R1.10 CCOC1=CN=CC(C)=N1 HMDB0040144 [0,1,0,0,0,1|2,0,0]=4 132 B10R1.30 CCC1=C(O)C=CC(C)=C1 HMDB0038988 [0,1,0,0,0,1|2,0,0]=4 133 B10R1.30 CCC1=NC(C)=CN=C1C HMDB0032276 [0,1,0,0,0,1|2,0,0]=4 134 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [0,1,0,0,0,1|2,0,0]=4 135 B10R1.172 CCC1=CN=CC(CC)=N1 HMDB0036809 [0,1,0,0,0,1|2,0,0]=4 136 B10R1.14 CCC(=O)C1=CC=C(C)S1 HMDB0040231 [0,2,0,0,0,0|1,1,0]=4 137 B10R1.16 CC1=CC=C(O1)/C=C/C=O HMDB0032400 [0,2,0,0,0,0|0,0,2]=4 138 B10R1.130 CCCC1=C(C)N=C(C)O1 HMDB0037868 [0,2,0,0,0,0|2,0,0]=4 139 B10R1.131 CCCC1=NC(C)=C(C)O1 HMDB0037869 [0,2,0,0,0,0|2,0,0]=4 140 B10R1.32 CCC1=C(CC)N=C(C)O1 HMDB0037870 [0,2,0,0,0,0|2,0,0]=4 141 B10R1.34 CCC1OC(C)=C(O)C1=O HMDB0033736 [0,2,0,0,0,0|1,0,1]=4 142 B10R1.59 CC(=O)C1=C(C)C=C(C)O1 HMDB0032159 [0,2,0,0,0,0|0,0,2]=4 143 B10R1.58 CC(C)C1=NC(C)=C(C)O1 HMDB0037871 [0,2,0,0,0,0|2,0,0]=4