0 B8R1.2 C=CC1=CC=CC=C1 HMDB0032178 [0,0,0,0,0,0|1,0,1]=2 1 B8R1.2 C=CC1=CC=CC=C1 HMDB0034240 [0,0,0,0,0,0|1,0,1]=2 2 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,0,0,0,0,0|2,0,0]=2 3 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,0,0,0,0,0|3,0,0]=3 4 B8R1.2 COC1=CC=CC=C1 HMDB0033895 [0,0,0,0,0,0|2,0,0]=2 5 B8R1.2 COC1=CN=CC=N1 HMDB0033156 [0,0,0,0,0,0|4,0,0]=4 6 B8R1.2 CSC1=CC=CC=C1 HMDB0034448 [0,0,0,0,0,0|2,0,0]=2 7 B8R1.2 CSC1=CN=CC=N1 HMDB0033152 [0,0,0,0,0,0|4,0,0]=4 8 B8R1.2 NCC1=CC=CC=C1 HMDB0033871 [0,0,0,0,0,0|1,0,0]=1 9 B8R1.2 SCC1=CC=CC=C1 HMDB0029633 [0,0,0,0,0,0|0,0,0]=0 10 B8R1.2 SCC1=CC=CC=N1 HMDB0041346 [0,0,0,0,0,0|1,0,0]=1 11 B8R1.2 SCC1=CN=CC=N1 HMDB0036186 [0,0,0,0,0,0|2,0,0]=2 12 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [1,0,0,0,0,0|0,0,0]=1 13 B7R1.3 CC1=CC=CCC1 HMDB0031532 [1,0,0,0,0,0|0,0,2]=3 14 B7R1.3 CC1=CCCC=C1 HMDB0032395 [1,0,0,0,0,0|0,0,2]=3 15 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [1,0,0,0,0,0|2,0,0]=3 16 B7R1.3 SC1=CC=CC=C1 HMDB0033746 [1,0,0,0,0,0|0,0,0]=1 17 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [0,1,0,0,0,0|0,1,1]=3 18 B9R1.1 CC1=CC=C(CO)C=C1 HMDB0041609 [0,1,0,0,0,0|0,1,0]=2 19 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [0,1,0,0,0,0|1,0,0]=2 20 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [0,1,0,0,0,0|2,0,0]=3 21 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [0,1,0,0,0,0|2,0,0]=3 22 B9R1.1 CCC1=NC=C(C)N=C1 HMDB0041568 [0,1,0,0,0,0|3,0,0]=4 23 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [0,1,0,0,0,0|2,0,0]=3 24 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [0,1,0,0,0,0|2,0,0]=3 25 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [0,1,0,0,0,0|2,0,0]=3 26 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [0,1,0,0,0,0|1,0,0]=2 27 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,1,0,0,0,0|0,1,1]=3 28 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [0,1,0,0,0,0|3,0,0]=4 29 B9R1.6 CC(=O)C1=CC=CC=C1 HMDB0033910 [0,1,0,0,0,0|0,1,1]=3 30 B9R1.6 CC(=O)C1=CC=CC=N1 HMDB0035281 [0,1,0,0,0,0|1,1,1]=4 31 B9R1.6 CC(=O)C1=CN=CC=C1 HMDB0033131 [0,1,0,0,0,0|1,1,1]=4 32 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [0,1,0,0,0,0|1,0,0]=2 33 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [0,1,0,0,0,0|3,0,0]=4 34 B9R1.6 CC(O)C1=CC=CC=C1 HMDB0032619 [0,1,0,0,0,0|0,1,0]=2 35 B9R1.6 CC(S)C1=CC=CC=C1 HMDB0032467 [0,1,0,0,0,0|0,0,0]=1 36 B9R1.6 OC(=O)C1=CC=CC=C1 HMDB0001870 [0,1,0,0,0,0|0,1,1]=3 37 B9R1.6 OC(=O)C1=CN=CC=C1 HMDB0001488 [0,1,0,0,0,0|1,1,1]=4 38 B9R1.8 C=CSC1=CC=CC=C1 HMDB0031825 [0,1,0,0,0,0|1,0,1]=3 39 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [0,1,0,0,0,0|2,0,0]=3 40 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [0,1,0,0,0,0|3,0,0]=4 41 B9R1.8 CSCC1=CC=CC=C1 HMDB0031314 [0,1,0,0,0,0|0,0,0]=1 42 B9R1.8 CSSC1=CC=CC=C1 HMDB0040939 [0,1,0,0,0,0|1,0,0]=2 43 B9R1.8 N#CCC1=CC=CC=C1 HMDB0034171 [0,1,0,0,0,0|1,0,0]=2 44 B9R1.8 OCCC1=CC=CC=C1 HMDB0033944 [0,1,0,0,0,0|0,1,0]=2 45 B9R1.8 SCCC1=CC=CC=C1 HMDB0032637 [0,1,0,0,0,0|0,0,0]=1 46 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [0,1,0,0,0,0|2,0,0]=3 47 B9R1.15 CC1=CC=CC=C1C=O HMDB0029636 [0,1,0,0,0,0|0,1,1]=3 48 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [0,1,0,0,0,0|3,0,0]=4 49 B9R1.15 CCC1=CC=CC=C1S HMDB0041361 [0,1,0,0,0,0|1,0,0]=2 50 B9R1.15 COC1=CC=CC=C1C HMDB0032074 [0,1,0,0,0,0|2,0,0]=3 51 B9R1.15 COC1=CC=CC=C1S HMDB0032571 [0,1,0,0,0,0|2,0,0]=3 52 B9R1.15 CSC1=CC=CC=C1O HMDB0041281 [0,1,0,0,0,0|2,0,0]=3 53 B9R1.15 OC1=CC=CC=C1C=O HMDB0034170 [0,1,0,0,0,0|0,1,1]=3 54 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [0,0,1,0,0,0|0,1,2]=4 55 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [0,0,1,0,0,0|0,1,2]=4 56 B7R0.1 CCCC/C=C/C=C HMDB0040966 [0,0,1,0,0,0|1,0,2]=4 57 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [0,0,1,0,0,0|1,1,1]=4 58 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,0,1,0,0,0|3,0,0]=4 59 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [0,0,0,0,1,0|2,0,1]=4 60 B7R1.1 CCC1=CC=CO1 HMDB0040587 [0,0,0,0,1,0|2,0,0]=3 61 B7R1.1 CCC1=CC=CS1 HMDB0035384 [0,0,0,0,1,0|2,0,0]=3 62 B7R1.1 CCC1=COC=C1 HMDB0040588 [0,0,0,0,1,0|2,0,0]=3 63 B7R1.1 CCC1=CSC=C1 HMDB0035385 [0,0,0,0,1,0|2,0,0]=3 64 B7R1.1 CCC1=NC=CS1 HMDB0040036 [0,0,0,0,1,0|3,0,0]=4 65 B7R1.1 CSC1=CSC=C1 HMDB0032939 [0,0,0,0,1,0|3,0,0]=4 66 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [0,0,0,0,1,0|1,1,1]=4 67 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [0,0,0,0,1,0|1,1,1]=4 68 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,0,0,0,1,0|1,1,1]=4 69 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,0,0,0,1,0|1,1,0]=3 70 B7R1.1 OCC1=CC=CS1 HMDB0032993 [0,0,0,0,1,0|1,1,0]=3 71 B7R1.1 OCC1=CSC=C1 HMDB0041504 [0,0,0,0,1,0|1,1,0]=3 72 B7R1.1 SCC1=CC=CO1 HMDB0032915 [0,0,0,0,1,0|1,0,0]=2 73 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,0,0,0,1,0|1,0,0]=2 74 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [1,0,1,0,0,0|1,0,0]=3 75 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [1,0,1,0,0,0|1,0,1]=4 76 B6R1.1 C1=CN=CC=N1 HMDB0034176 [2,0,0,0,0,0|2,0,0]=4 77 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [2,0,0,0,0,0|0,0,1]=3 78 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [2,0,0,0,0,0|0,0,1]=3 79 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [2,0,0,0,0,0|0,0,1]=3 80 B8R0.4 CCC/C=C/C=C/C=O HMDB0031686 [0,1,1,0,0,0|1,0,1]=4 81 B8R0.6 CC/C=C/CC(=O)C=C HMDB0032447 [0,1,1,0,0,0|1,0,1]=4 82 B8R0.7 CC/C=C/C=C/C(C)=O HMDB0032446 [0,1,1,0,0,0|1,0,1]=4 83 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [1,1,0,0,0,0|0,0,0]=2 84 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [1,1,0,0,0,0|2,0,0]=4 85 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [1,1,0,0,0,0|1,0,0]=3 86 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [1,1,0,0,0,0|1,0,0]=3 87 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [1,1,0,0,0,0|2,0,0]=4 88 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [1,1,0,0,0,0|0,1,0]=3 89 B8R1.5 CC1=C(C)N=CC=N1 HMDB0032971 [1,1,0,0,0,0|2,0,0]=4 90 B8R1.5 CC1=C(S)C=CC=C1 HMDB0029634 [1,1,0,0,0,0|0,0,0]=2 91 B8R1.5 OC1=CC=CC=C1Br HMDB0032059 [1,1,0,0,0,0|0,1,0]=3 92 B8R1.5 OC1=CC=COC1=O HMDB0032994 [1,1,0,0,0,0|1,1,0]=4 93 B8R1.1 CC1=CC=C(CS)O1 HMDB0039800 [0,1,0,0,1,0|1,0,0]=3 94 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,0,1,0|2,0,0]=4 95 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,0,1,0|2,0,0]=4 96 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [0,1,0,0,1,0|2,0,0]=4 97 B8R1.7 CC(S)C1=CC=CO1 HMDB0039586 [0,1,0,0,1,0|1,0,0]=3 98 B8R1.8 CCCC1=CC=CO1 HMDB0040277 [0,1,0,0,1,0|2,0,0]=4 99 B8R1.8 CCCC1=CC=CS1 HMDB0033160 [0,1,0,0,1,0|2,0,0]=4 100 B8R1.8 COCC1=CC=CO1 HMDB0034247 [0,1,0,0,1,0|1,1,0]=4 101 B8R1.8 CSCC1=CC=CO1 HMDB0032916 [0,1,0,0,1,0|1,0,0]=3 102 B8R1.8 CSCC1=CSC=C1 HMDB0032429 [0,1,0,0,1,0|1,0,0]=3 103 B10R1.1 C/C=C\C1=CC=C(O)C=C1 HMDB0030839 [0,2,0,0,0,0|1,0,1]=4 104 B10R1.1 CC1=CC=C(CC=O)C=C1 HMDB0029639 [0,2,0,0,0,0|0,1,0]=3 105 B10R1.1 CCCC1=CC=C(O)C=C1 HMDB0032625 [0,2,0,0,0,0|1,0,0]=3 106 B10R1.1 CCOC1=CC=C(O)C=C1 HMDB0032036 [0,2,0,0,0,0|1,0,0]=3 107 B10R1.1 OC1=CC=C(CC#N)C=C1 HMDB0029757 [0,2,0,0,0,0|1,0,0]=3 108 B10R1.1 OC1=CC=C(CC=C)C=C1 HMDB0034107 [0,2,0,0,0,0|1,0,0]=3 109 B10R1.1 OC1=CC=C(SC#N)C=C1 HMDB0040578 [0,2,0,0,0,0|1,0,1]=4 110 B10R1.3 CCC1=CC=C(C=O)C=C1 HMDB0032024 [0,2,0,0,0,0|1,0,0]=3 111 B10R1.3 COC1=CC=C(C=O)C=C1 HMDB0029686 [0,2,0,0,0,0|0,1,1]=4 112 B10R1.3 COC1=CC=C(CO)C=C1 HMDB0034241 [0,2,0,0,0,0|0,1,0]=3 113 B10R1.3 COC1=CC=C(OC)C=C1 HMDB0029671 [0,2,0,0,0,0|2,0,0]=4 114 B10R1.3 OCC1=CC=C(C=C1)[N+]#N HMDB0032593 [0,2,0,0,0,0|0,1,0]=3 115 B10R1.13 CC(=C)C1=CC=C(C)C=C1 HMDB0029641 [0,2,0,0,0,0|1,0,1]=4 116 B10R1.13 CC(=O)C1=CC=C(C)C=C1 HMDB0032608 [0,2,0,0,0,0|0,1,1]=4 117 B10R1.13 CC(C)C1=CC=C(O)C=C1 HMDB0031446 [0,2,0,0,0,0|1,0,0]=3 118 B10R1.13 CC(O)C1=CC=C(C)C=C1 HMDB0034378 [0,2,0,0,0,0|0,1,0]=3 119 B10R1.13 CC1=CC=C(C=C1)C(O)=O HMDB0029635 [0,2,0,0,0,0|0,1,1]=4 120 B10R1.25 CC1=CC(C)=C(C=O)C=C1 HMDB0032142 [0,2,0,0,0,0|0,1,1]=4 121 B10R1.25 CC1=CC(O)=C(C=O)C=C1 HMDB0032603 [0,2,0,0,0,0|0,1,1]=4 122 B10R1.25 CCC1=C(O)C=C(C)C=C1 HMDB0038987 [0,2,0,0,0,0|1,0,0]=3 123 B10R1.25 COC1=C(C)C=C(C)C=C1 HMDB0032149 [0,2,0,0,0,0|2,0,0]=4 124 B10R1.176 CCC1=CC(O)=C(O)C=C1 HMDB0040174 [0,2,0,0,0,0|1,0,0]=3 125 B10R1.176 CCC1=CC=C(O)C(C)=C1 HMDB0038984 [0,2,0,0,0,0|1,0,0]=3 126 B10R1.176 OCC1=CC(=O)C(O)=CO1 HMDB0032923 [0,2,0,0,0,0|1,1,0]=4 127 B10R1.2 CCC1=C(O)C(=O)C=CO1 HMDB0031735 [0,2,0,0,0,0|2,0,0]=4 128 B10R1.2 CCC1=C(O)C(O)=CC=C1 HMDB0040177 [0,2,0,0,0,0|1,0,0]=3 129 B10R1.8 CCC1=CC(O)=CC(C)=C1 HMDB0038985 [0,2,0,0,0,0|1,0,0]=3 130 B10R1.30 CCC1=C(O)C=CC(C)=C1 HMDB0038988 [0,2,0,0,0,0|1,0,0]=3 131 B10R1.30 CCC1=CC(O)=CC=C1C HMDB0038986 [0,2,0,0,0,0|1,0,0]=3 132 B10R1.30 COC1=C(O)C=CC(C)=C1 HMDB0032136 [0,2,0,0,0,0|2,0,0]=4 133 B10R1.30 COC1=CC(=O)C=CC1=O HMDB0032576 [0,2,0,0,0,0|2,0,0]=4 134 B10R1.113 CC(C)C1=CC=CC(C)=C1 HMDB0037051 [0,2,0,0,0,0|1,0,0]=3 135 B10R1.172 COC1=CC(C=O)=CC=C1 HMDB0031459 [0,2,0,0,0,0|0,1,1]=4 136 B10R1.172 COC1=CC(OC)=CC=C1 HMDB0029672 [0,2,0,0,0,0|2,0,0]=4 137 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [0,2,0,0,0,0|0,1,0]=3 138 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,2,0,0,0,0|0,1,0]=3 139 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [0,2,0,0,0,0|1,0,0]=3 140 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,2,0,0,0,0|0,1,0]=3 141 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [0,2,0,0,0,0|0,1,1]=4 142 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [0,2,0,0,0,0|0,0,1]=3 143 B10R1.15 NCC(=O)C1=CC=CC=C1 HMDB0032628 [0,2,0,0,0,0|1,0,0]=3 144 B10R1.15 OC(C#N)C1=CC=CC=C1 HMDB0034666 [0,2,0,0,0,0|0,1,0]=3 145 B10R1.28 [CH2]C(C)(C)C1=CC=CC=C1 HMDB0031788 [0,2,0,0,0,0|1,0,0]=3 146 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [0,2,0,0,0,0|0,1,1]=4 147 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [0,2,0,0,0,0|0,1,1]=4 148 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,2,0,0,0,0|1,0,0]=3 149 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,2,0,0,0,0|1,0,0]=3 150 B10R1.61 NC(=O)C1=CC=CC=C1N HMDB0033947 [0,2,0,0,0,0|0,1,1]=4 151 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,2,0,0,0,0|1,0,0]=3 152 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,2,0,0,0,0|1,0,0]=3 153 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [0,2,0,0,0,0|2,0,0]=4 154 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,2,0,0,0,0|0,1,0]=3 155 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,2,0,0,0,0|0,1,0]=3 156 B10R1.17 CSSCC1=CC=CC=C1 HMDB0040590 [0,2,0,0,0,0|0,0,0]=2 157 B10R1.17 N#CCCC1=CC=CC=C1 HMDB0034236 [0,2,0,0,0,0|1,0,0]=3 158 B10R1.17 N#CSCC1=CC=CC=C1 HMDB0034273 [0,2,0,0,0,0|0,0,0]=2 159 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [0,2,0,0,0,0|0,1,1]=4 160 B10R1.17 O=CCCC1=CC=CC=C1 HMDB0033716 [0,2,0,0,0,0|0,1,0]=3 161 B10R1.17 O=COCC1=CC=CC=C1 HMDB0041485 [0,2,0,0,0,0|0,1,0]=3 162 B10R1.17 OC/C=C/C1=CC=CC=C1 HMDB0029698 [0,2,0,0,0,0|0,1,0]=3 163 B10R1.17 OCC=CC1=CC=CC=C1 HMDB0029697 [0,2,0,0,0,0|0,1,0]=3 164 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [0,2,0,0,0,0|0,1,0]=3 165 B10R1.17 OCCOC1=CC=CC=C1 HMDB0041607 [0,2,0,0,0,0|0,1,0]=3 166 B10R1.17 S=C=NCC1=CC=CC=C1 HMDB0033969 [0,2,0,0,0,0|0,0,1]=3 167 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [0,2,0,0,0,0|0,1,1]=4 168 B10R1.18 CC(C)CC1=CC=CC=N1 HMDB0037291 [0,2,0,0,0,0|2,0,0]=4 169 B10R1.18 CC(C)CC1=CN=CC=C1 HMDB0037287 [0,2,0,0,0,0|2,0,0]=4 170 B10R1.20 COC1=CC=CC=C1C=C HMDB0036441 [0,2,0,0,0,0|1,0,1]=4 171 B10R1.20 COC1=CC=CC=C1C=O HMDB0033766 [0,2,0,0,0,0|0,1,1]=4 172 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [0,2,0,0,0,0|2,0,0]=4 173 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [0,1,0,1,0,0|0,1,1]=4 174 B10R2.7 S1C=NC2=CC=CC=C12 HMDB0032930 [0,1,0,1,0,0|0,0,1]=3 175 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,1,0|1,0,0]=3 176 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,1,0|1,0,0]=3 177 B6R1.2 CC1=CN=CS1 HMDB0033117 [1,0,0,0,1,0|2,0,0]=4 178 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,1,0|1,0,0]=3 179 B6R1.2 CC1=CSC=N1 HMDB0033116 [1,0,0,0,1,0|2,0,0]=4 180 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,1,0|1,0,0]=3 181 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,1,0|1,0,0]=3