0 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,0,0,0,0,0|2,0,2]=4 1 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [0,0,0,0,0,0|2,0,0]=2 2 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [0,0,0,0,0,0|2,0,0]=2 3 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [0,0,0,0,0,0|3,0,0]=3 4 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [0,0,0,0,0,0|3,0,0]=3 5 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [0,0,0,0,0,0|0,0,0]=0 6 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [0,0,0,0,0,0|1,0,0]=1 7 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [0,0,0,0,0,0|1,0,0]=1 8 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [0,0,0,0,0,0|2,0,0]=2 9 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [0,0,0,0,0,0|2,0,0]=2 10 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [0,0,0,0,0,0|1,0,1]=2 11 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [0,0,0,0,0,0|1,0,1]=2 12 B7R1.2 CC1CC(S)=CS1 HMDB0039796 [0,0,0,0,0,0|3,0,1]=4 13 B7R1.2 CC1CN=C(C)N1 HMDB0037787 [0,0,0,0,0,0|1,0,2]=3 14 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,0,0,0,0,0|2,0,1]=3 15 B7R1.2 CC1OCC(C)=N1 HMDB0040518 [0,0,0,0,0,0|1,0,3]=4 16 B7R1.2 CC1SCC(C)=N1 HMDB0040331 [0,0,0,0,0,0|1,0,3]=4 17 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,0,0,0,0,0|2,0,2]=4 18 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,0,0|0,0,0]=1 19 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,0,0|1,0,0]=2 20 B6R1.2 CC1=CCCS1 HMDB0033565 [1,0,0,0,0,0|1,0,2]=4 21 B6R1.2 CC1=CN=CS1 HMDB0033117 [1,0,0,0,0,0|2,0,0]=3 22 B6R1.2 CC1=COCC1 HMDB0040584 [1,0,0,0,0,0|2,0,1]=4 23 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,0,0|2,0,0]=3 24 B6R1.2 CC1=CSC=N1 HMDB0033116 [1,0,0,0,0,0|1,0,1]=3 25 B6R1.2 CC1CC=CS1 HMDB0033564 [1,0,0,0,0,0|1,0,2]=4 26 B6R1.2 CC1CCC=C1 HMDB0031544 [1,0,0,0,0,0|1,0,2]=4 27 B6R1.2 CC1CNC=C1 HMDB0033529 [1,0,0,0,0,0|2,0,1]=4 28 B6R1.2 CC1COC=C1 HMDB0037788 [1,0,0,0,0,0|2,0,1]=4 29 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,0,0|2,0,0]=3 30 B6R1.2 O=C1OCC=C1 HMDB0032330 [1,0,0,0,0,0|2,0,1]=4 31 B6R1.2 S=C1SSC=C1 HMDB0035702 [1,0,0,0,0,0|3,0,0]=4 32 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,0,0|2,0,0]=3 33 B8R1.1 CC1=CC=C(CS)O1 HMDB0039800 [0,1,0,0,0,0|1,0,0]=2 34 B8R1.1 CC1=CC=C(O1)C=O HMDB0033002 [0,1,0,0,0,0|1,0,1]=3 35 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [0,1,0,0,0,0|1,0,1]=3 36 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,0,0,0|1,0,0]=2 37 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,0,0,0|1,0,0]=2 38 B8R1.1 CCC1=CN=C(C)O1 HMDB0037859 [0,1,0,0,0,0|2,0,0]=3 39 B8R1.1 CCC1=CN=C(C)S1 HMDB0040096 [0,1,0,0,0,0|2,0,0]=3 40 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [0,1,0,0,0,0|1,0,1]=3 41 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [0,1,0,0,0,0|1,0,1]=3 42 B8R1.1 CCC1=NC(C)=CO1 HMDB0037837 [0,1,0,0,0,0|1,0,1]=3 43 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [0,1,0,0,0,0|1,0,1]=3 44 B8R1.1 CCC1=NC=C(C)O1 HMDB0037858 [0,1,0,0,0,0|2,0,0]=3 45 B8R1.1 COC1=CN=C(C)S1 HMDB0037178 [0,1,0,0,0,0|2,0,0]=3 46 B8R1.1 CSC1=CC=C(C)O1 HMDB0041566 [0,1,0,0,0,0|1,0,0]=2 47 B8R1.1 CSC1=CC=C(C)S1 HMDB0040259 [0,1,0,0,0,0|1,0,0]=2 48 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,1,0,0,0,0|1,0,0]=2 49 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [0,1,0,0,0,0|1,0,0]=2 50 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [0,1,0,0,0,0|1,0,1]=3 51 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [0,1,0,0,0,0|1,0,1]=3 52 B8R1.18 CC1OC(=O)C(C)=C1 HMDB0039778 [0,1,0,0,0,0|2,0,1]=4 53 B8R1.18 CC1OC(C)=CC1=O HMDB0032233 [0,1,0,0,0,0|1,0,1]=3 54 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,1,0,0,0,0|0,0,0]=1 55 B8R1.50 OC1=C(O)C(=O)C=C1 HMDB0039437 [0,1,0,0,0,0|3,0,0]=4 56 B8R1.51 CC1(C)OC(=O)C=C1 HMDB0040260 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.1 C/C=N\N(C)C=O HMDB0033952 [0,0,1,0,0,0|2,0,1]=4 58 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,0,1,0,0,0|2,0,1]=4 59 B6R0.1 CCOC(=O)C=C HMDB0033978 [0,0,1,0,0,0|2,0,1]=4 60 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,0,1,0,0,0|2,0,1]=4 61 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,0,1,0,0,0|2,0,0]=3 62 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,0,1,0,0,0|2,0,0]=3 63 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,0,1,0,0,0|3,0,0]=4 64 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,0,1,0,0,0|3,0,0]=4 65 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,0,1,0,0,0|2,0,1]=4 66 B6R0.4 C/C=C\SS(C)=O HMDB0032747 [0,0,1,0,0,0|3,0,0]=4 67 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [0,0,1,0,0,0|2,0,1]=4 68 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,0,1,0,0,0|2,0,1]=4 69 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [0,0,0,0,0,1|1,0,0]=2 70 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [0,0,0,0,0,1|1,0,1]=3 71 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [0,0,0,0,0,1|1,0,0]=2 72 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [0,0,0,0,0,1|0,0,1]=2 73 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [0,0,0,0,0,1|0,0,1]=2 74 B8R1.4 OC1=CC(O)=CC=C1 HMDB0032037 [0,0,0,0,0,1|3,0,0]=4 75 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,0,1,0,0,0|2,0,0]=4 76 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,0,1,0,0,0|2,0,0]=4 77 B5R0.1 CC(=O)CC=C HMDB0031606 [1,0,1,0,0,0|1,0,1]=4 78 B5R0.1 CC(=O)OC=C HMDB0031209 [1,0,1,0,0,0|2,0,0]=4 79 B5R0.1 CC(C)=CC=O HMDB0012157 [1,0,1,0,0,0|2,0,0]=4 80 B5R0.1 CCNC(C)=O HMDB0031215 [1,0,1,0,0,0|1,0,1]=4 81 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,0,1,0,0,0|1,0,1]=4 82 B5R0.2 CC/C=C/SC HMDB0038892 [1,0,1,0,0,0|1,0,1]=4 83 B5R0.2 CC/C=C\C=O HMDB0031601 [1,0,1,0,0,0|1,0,1]=4 84 B5R0.2 CSS/C=C\C HMDB0041391 [1,0,1,0,0,0|2,0,0]=4 85 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,0,1,0,0,0|2,0,0]=4 86 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,0,1,0,0,0|1,0,0]=3 87 B5R0.3 C/C=C(\C)CO HMDB0034465 [1,0,1,0,0,0|1,0,1]=4 88 B5R0.3 CC/C(C)=C/S HMDB0040347 [1,0,1,0,0,0|1,0,1]=4 89 B5R0.3 CCC(=O)C=C HMDB0031607 [1,0,1,0,0,0|1,0,1]=4 90 B5R0.3 COC(=O)C=C HMDB0033977 [1,0,1,0,0,0|2,0,0]=4 91 B5R1.1 N1C=CC=C1 HMDB0035924 [2,0,0,0,0,0|0,0,0]=2 92 B5R1.1 S1C=CC=C1 HMDB0029718 [2,0,0,0,0,0|1,0,0]=3 93 B5R1.1 S1C=CN=C1 HMDB0029713 [2,0,0,0,0,0|1,0,1]=4 94 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,1,1,0,0,0|2,0,0]=4 95 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [0,1,1,0,0,0|1,0,1]=4 96 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [0,1,1,0,0,0|1,0,1]=4 97 B7R0.6 CC(C)/C=C\C(C)=O HMDB0031550 [0,1,1,0,0,0|1,0,1]=4 98 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,1,0,0,0,0|1,0,1]=4 99 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,1,0,0,0,0|1,0,0]=3 100 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,1,0,0,0,0|1,0,0]=3 101 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,1,0,0,0,0|2,0,0]=4 102 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,1,0,0,0,0|2,0,0]=4 103 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,1,0,0,0,0|1,0,1]=4 104 B7R1.1 CSC1=CSC=C1 HMDB0032939 [1,1,0,0,0,0|2,0,0]=4 105 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [1,1,0,0,0,0|0,0,1]=3 106 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [1,1,0,0,0,0|1,0,1]=4 107 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,1,0,0,0,0|1,0,1]=4 108 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,1,0,0,0,0|1,0,0]=3 109 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,1,0,0,0,0|1,0,0]=3 110 B7R1.1 OCC1=CSC=C1 HMDB0041504 [1,1,0,0,0,0|2,0,0]=4 111 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,1,0,0,0,0|1,0,0]=3 112 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,1,0,0,0,0|1,0,0]=3 113 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [1,1,0,0,0,0|1,0,0]=3 114 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [1,1,0,0,0,0|1,0,1]=4 115 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [1,1,0,0,0,0|1,0,1]=4 116 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [1,1,0,0,0,0|1,0,0]=3 117 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [1,1,0,0,0,0|1,0,0]=3 118 B7R1.4 CC1=CSC=C1C HMDB0032980 [1,1,0,0,0,0|2,0,0]=4 119 B9R1.1 CC1=CC=C(C=O)C=C1 HMDB0029638 [0,1,0,0,0,1|1,0,1]=4 120 B9R1.1 CC1=CC=C(CO)C=C1 HMDB0041609 [0,1,0,0,0,1|1,0,0]=3 121 B9R1.1 CCC1=CC=C(O)C=C1 HMDB0029306 [0,1,0,0,0,1|2,0,0]=4 122 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [0,1,0,0,0,1|0,0,1]=3 123 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [0,1,0,0,0,1|0,0,1]=3 124 B9R1.1 CCC1=NC=C(C)N=C1 HMDB0041568 [0,1,0,0,0,1|1,0,1]=4 125 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [0,1,0,0,0,1|1,0,0]=3 126 B9R1.1 COC1=CC=C(N)C=C1 HMDB0029300 [0,1,0,0,0,1|2,0,0]=4 127 B9R1.1 COC1=CC=C(O)C=C1 HMDB0029696 [0,1,0,0,0,1|2,0,0]=4 128 B9R1.1 COC1=NC=C(C)N=C1 HMDB0040141 [0,1,0,0,0,1|1,0,1]=4 129 B9R1.1 CSC1=NC=C(C)N=C1 HMDB0040060 [0,1,0,0,0,1|1,0,1]=4 130 B9R1.1 NCC1=CC=C(O)C=C1 HMDB0032578 [0,1,0,0,0,1|2,0,0]=4 131 B9R1.69 CC1=C(N)C=C(N)C=C1 HMDB0041799 [0,1,0,0,0,1|2,0,0]=4 132 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,1,0,0,0,1|1,0,0]=3 133 B9R1.69 CC1=CC=C(O)C=C1C HMDB0032151 [0,1,0,0,0,1|2,0,0]=4 134 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [0,1,0,0,0,1|1,0,1]=4 135 B9R1.2 CC1=CC(C=O)=CC=C1 HMDB0029637 [0,1,0,0,0,1|1,0,1]=4 136 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [0,1,0,0,0,1|0,0,1]=3 137 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [0,1,0,0,0,1|0,0,1]=3 138 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [0,1,0,0,0,1|0,0,1]=3 139 B9R1.3 CC1=C(C)C(O)=CC=C1 HMDB0032148 [0,1,0,0,0,1|2,0,0]=4 140 B9R1.3 CC1=C(O)C(=O)C=CO1 HMDB0030776 [0,1,0,0,0,1|2,0,0]=4 141 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,1,0,0,0,1|1,0,0]=3 142 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,1,0,0,0,1|1,0,0]=3 143 B9R1.7 CCCC1=CN=C(C)O1 HMDB0037860 [0,2,0,0,0,0|2,0,0]=4 144 B9R1.7 CCCC1=COC(C)=N1 HMDB0037853 [0,2,0,0,0,0|1,0,1]=4 145 B9R1.7 CCCC1=NC(C)=CO1 HMDB0037854 [0,2,0,0,0,0|1,0,1]=4 146 B9R1.7 CCCC1=NC=C(C)O1 HMDB0037861 [0,2,0,0,0,0|2,0,0]=4 147 B9R1.21 CCC1=CN=C(CC)S1 HMDB0040097 [0,2,0,0,0,0|2,0,0]=4 148 B9R1.21 CCC1=NC(CC)=CS1 HMDB0040101 [0,2,0,0,0,0|1,0,1]=4 149 B9R1.21 OCC1=CC=C(O1)C=O HMDB0034355 [0,2,0,0,0,0|1,0,1]=4 150 B9R1.22 CC1=NC(C)=C(S1)C=C HMDB0037285 [0,2,0,0,0,0|1,0,1]=4 151 B9R1.22 CCC1=C(C)N=C(C)O1 HMDB0037867 [0,2,0,0,0,0|1,0,1]=4 152 B9R1.22 CCC1=C(C)N=C(C)S1 HMDB0040070 [0,2,0,0,0,0|1,0,1]=4 153 B9R1.22 CCC1=C(C)OC(C)=N1 HMDB0037866 [0,2,0,0,0,0|1,0,1]=4 154 B9R1.22 CCC1=C(C)SC(C)=N1 HMDB0040069 [0,2,0,0,0,0|1,0,1]=4 155 B9R1.22 CSC1=C(C)OC(C)=C1 HMDB0040198 [0,2,0,0,0,0|1,0,0]=3 156 B9R1.23 CCC1=NC(C)=C(C)O1 HMDB0037865 [0,2,0,0,0,0|1,0,1]=4 157 B9R1.23 CCC1=NC(C)=C(C)S1 HMDB0040068 [0,2,0,0,0,0|1,0,1]=4 158 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [0,2,0,0,0,0|1,0,0]=3 159 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [0,2,0,0,0,0|1,0,0]=3 160 B9R1.35 CC(C)C1=CC=C(C)O1 HMDB0033238 [0,2,0,0,0,0|1,0,0]=3 161 B9R1.35 CC(C)C1=CSC(C)=N1 HMDB0040100 [0,2,0,0,0,0|1,0,1]=4 162 B9R1.35 CC(C)C1=NC(C)=CS1 HMDB0037156 [0,2,0,0,0,0|1,0,1]=4 163 B9R1.37 CC1OC(C)=C(O)C1=O HMDB0040594 [0,2,0,0,0,0|1,0,1]=4 164 B9R1.38 CC1=CC(=O)C(C)(C)C1 HMDB0040246 [0,2,0,0,0,0|1,0,1]=4 165 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [0,0,1,1,0,0|1,0,1]=4 166 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,1,1,0,0|1,0,1]=4 167 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,0,1,0,1,0|1,0,0]=3 168 B5R0.5 CC(O)C(C)=C HMDB0039779 [0,0,1,0,1,0|1,0,1]=4