0 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,0,0,0,0,0|3,0,1]=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|2,0,0]=2 6 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [0,0,0,0,0,0|1,1,0]=2 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|0,1,0]=1 9 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [0,0,0,0,0,0|0,0,0]=0 10 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [0,0,0,0,0,0|2,0,0]=2 11 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [0,0,0,0,0,0|2,0,0]=2 12 B7R1.2 CC1CC(S)=CS1 HMDB0039796 [0,0,0,0,0,0|3,0,1]=4 13 B7R1.2 CC1CCC(=O)S1 HMDB0040150 [0,0,0,0,0,0|2,0,2]=4 14 B7R1.2 CC1CN=C(C)N1 HMDB0037787 [0,0,0,0,0,0|1,0,2]=3 15 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,0,0,0,0,0|2,1,1]=4 16 B7R1.2 CC1OCC(C)=N1 HMDB0040518 [0,0,0,0,0,0|2,0,2]=4 17 B7R1.2 CC1SCC(C)=N1 HMDB0040331 [0,0,0,0,0,0|2,0,2]=4 18 B7R1.2 CC1SSC(C)S1 HMDB0031470 [0,0,0,0,0,0|2,0,2]=4 19 B6R1.2 CC1=CC=CN1 HMDB0033114 [1,0,0,0,0,0|1,0,1]=3 20 B6R1.2 CC1=CC=CS1 HMDB0033118 [1,0,0,0,0,0|1,0,0]=2 21 B6R1.2 CC1=CCCS1 HMDB0033565 [1,0,0,0,0,0|1,0,1]=3 22 B6R1.2 CC1=CN=CS1 HMDB0033117 [1,0,0,0,0,0|0,0,0]=1 23 B6R1.2 CC1=COCC1 HMDB0040584 [1,0,0,0,0,0|2,0,1]=4 24 B6R1.2 CC1=CSC=C1 HMDB0033119 [1,0,0,0,0,0|2,0,0]=3 25 B6R1.2 CC1=CSC=N1 HMDB0033116 [1,0,0,0,0,0|2,0,0]=3 26 B6R1.2 CC1=NCCS1 HMDB0029555 [1,0,0,0,0,0|0,0,2]=3 27 B6R1.2 CC1CC=CS1 HMDB0033564 [1,0,0,0,0,0|1,0,1]=3 28 B6R1.2 CN1C=CC=C1 HMDB0033113 [1,0,0,0,0,0|3,0,0]=4 29 B6R1.2 S=C1SSC=C1 HMDB0035702 [1,0,0,0,0,0|3,0,0]=4 30 B6R1.2 SC1=CC=CS1 HMDB0029720 [1,0,0,0,0,0|2,0,0]=3 31 B8R1.1 CC1=CC=C(CS)O1 HMDB0039800 [0,1,0,0,0,0|1,1,0]=3 32 B8R1.1 CC1=CC=C(O1)C=O HMDB0033002 [0,1,0,0,0,0|1,1,1]=4 33 B8R1.1 CC1=CC=C(S1)C=O HMDB0032431 [0,1,0,0,0,0|1,0,1]=3 34 B8R1.1 CCC1=CC=C(C)O1 HMDB0029728 [0,1,0,0,0,0|1,1,0]=3 35 B8R1.1 CCC1=CC=C(C)S1 HMDB0029733 [0,1,0,0,0,0|1,0,0]=2 36 B8R1.1 CCC1=CN=C(C)O1 HMDB0037859 [0,1,0,0,0,0|0,1,0]=2 37 B8R1.1 CCC1=CN=C(C)S1 HMDB0040096 [0,1,0,0,0,0|0,0,0]=1 38 B8R1.1 CCC1=COC(C)=N1 HMDB0037838 [0,1,0,0,0,0|2,0,0]=3 39 B8R1.1 CCC1=CSC(C)=N1 HMDB0029731 [0,1,0,0,0,0|2,0,0]=3 40 B8R1.1 CCC1=NC(C)=CO1 HMDB0037837 [0,1,0,0,0,0|2,0,0]=3 41 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [0,1,0,0,0,0|2,0,0]=3 42 B8R1.1 CCC1=NC=C(C)O1 HMDB0037858 [0,1,0,0,0,0|0,1,0]=2 43 B8R1.1 COC1=CN=C(C)S1 HMDB0037178 [0,1,0,0,0,0|0,0,0]=1 44 B8R1.1 CSC1=CC=C(C)O1 HMDB0041566 [0,1,0,0,0,0|1,1,0]=3 45 B8R1.1 CSC1=CC=C(C)S1 HMDB0040259 [0,1,0,0,0,0|1,0,0]=2 46 B8R1.18 CC1=CC(C)=C(C)O1 HMDB0029721 [0,1,0,0,0,0|1,1,0]=3 47 B8R1.18 CC1=CC(S)=C(C)O1 HMDB0040197 [0,1,0,0,0,0|1,1,0]=3 48 B8R1.18 CC1=NC(C)=C(C)O1 HMDB0040148 [0,1,0,0,0,0|0,1,0]=2 49 B8R1.18 CC1=NC(C)=C(C)S1 HMDB0033155 [0,1,0,0,0,0|0,0,0]=1 50 B8R1.18 CC1OC(=O)C(C)=C1 HMDB0039778 [0,1,0,0,0,0|2,0,1]=4 51 B8R1.18 CC1OC(C)=CC1=O HMDB0032233 [0,1,0,0,0,0|1,1,1]=4 52 B8R1.18 CC1OC(C)C(C)=N1 HMDB0031199 [0,1,0,0,0,0|0,1,2]=4 53 B8R1.18 CC1SC(C)C(C)=N1 HMDB0038973 [0,1,0,0,0,0|0,0,2]=3 54 B8R1.50 CN1C(C)=CC=C1C HMDB0029722 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.1 C/C=N\N(C)C=O HMDB0033952 [0,0,1,0,0,0|3,0,0]=4 56 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,0,1,0,0,0|2,0,1]=4 57 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,0,1,0,0,0|3,0,0]=4 58 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,0,1,0,0,0|2,0,0]=3 59 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,0,1,0,0,0|1,1,0]=3 60 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,0,1,0,0,0|3,0,0]=4 61 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,0,1,0,0,0|2,1,0]=4 62 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,0,1,0,0,0|2,0,1]=4 63 B6R0.4 C/C=C\SS(C)=O HMDB0032747 [0,0,1,0,0,0|2,1,0]=4 64 B8R1.3 CC1=CC=C(C)C=C1 HMDB0031461 [0,0,0,0,0,1|2,0,0]=3 65 B8R1.3 CC1=CN=C(C)C=N1 HMDB0035289 [0,0,0,0,0,1|1,0,0]=2 66 B8R1.4 CC1=CC(C)=NC=C1 HMDB0032244 [0,0,0,0,0,1|1,0,0]=2 67 B8R1.4 CC1=CC=CC(C)=N1 HMDB0032972 [0,0,0,0,0,1|2,0,0]=3 68 B8R1.4 CC1=CN=CC(C)=N1 HMDB0035248 [0,0,0,0,0,1|1,0,0]=2 69 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,0,1,0,0,0|1,1,0]=4 70 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,0,1,0,0,0|1,1,0]=4 71 B5R0.1 CC(=O)CC=C HMDB0031606 [1,0,1,0,0,0|1,1,0]=4 72 B5R0.1 CC(=O)OC=C HMDB0031209 [1,0,1,0,0,0|1,1,0]=4 73 B5R0.1 CC(C)=CC=O HMDB0012157 [1,0,1,0,0,0|2,0,0]=4 74 B5R0.1 CCSC(C)=O HMDB0031190 [1,0,1,0,0,0|1,0,1]=4 75 B5R0.2 CSS/C=C\C HMDB0041391 [1,0,1,0,0,0|2,0,0]=4 76 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,0,1,0,0,0|2,0,0]=4 77 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,0,1,0,0,0|1,0,0]=3 78 B5R0.3 C/C=C(\C)CO HMDB0034465 [1,0,1,0,0,0|1,0,1]=4 79 B5R0.3 CC/C(C)=C/S HMDB0040347 [1,0,1,0,0,0|1,0,1]=4 80 B5R1.1 C1CC=CS1 HMDB0033875 [2,0,0,0,0,0|1,0,1]=4 81 B5R1.1 N1C=CC=C1 HMDB0035924 [2,0,0,0,0,0|1,0,1]=4 82 B5R1.1 S1C=CC=C1 HMDB0029718 [2,0,0,0,0,0|1,0,0]=3 83 B5R1.1 S1C=CN=C1 HMDB0029713 [2,0,0,0,0,0|0,0,0]=2 84 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [0,1,1,0,0,0|1,1,0]=4 85 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [1,1,0,0,0,0|1,0,1]=4 86 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,1,0,0,0,0|1,1,0]=4 87 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,1,0,0,0,0|1,0,0]=3 88 B7R1.1 CCC1=COC=C1 HMDB0040588 [1,1,0,0,0,0|2,0,0]=4 89 B7R1.1 CCC1=CSC=C1 HMDB0035385 [1,1,0,0,0,0|2,0,0]=4 90 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,1,0,0,0,0|0,0,0]=2 91 B7R1.1 CSC1=CSC=C1 HMDB0032939 [1,1,0,0,0,0|2,0,0]=4 92 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [1,1,0,0,0,0|1,0,1]=4 93 B7R1.1 OCC1=CC=CO1 HMDB0013742 [1,1,0,0,0,0|1,1,0]=4 94 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,1,0,0,0,0|1,0,0]=3 95 B7R1.1 OCC1=CSC=C1 HMDB0041504 [1,1,0,0,0,0|2,0,0]=4 96 B7R1.1 SCC1=CC=CO1 HMDB0032915 [1,1,0,0,0,0|1,1,0]=4 97 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,1,0,0,0,0|1,0,0]=3 98 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [1,1,0,0,0,0|1,0,0]=3 99 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [1,1,0,0,0,0|0,1,0]=3 100 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [1,1,0,0,0,0|0,0,0]=2 101 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [1,1,0,0,0,0|1,1,0]=4 102 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [1,1,0,0,0,0|1,0,0]=3 103 B7R1.4 CC1=C(S)CCS1 HMDB0039792 [1,1,0,0,0,0|1,0,1]=4 104 B7R1.4 CC1=CSC=C1C HMDB0032980 [1,1,0,0,0,0|2,0,0]=4 105 B9R1.1 CC1=CC=C(CO)C=C1 HMDB0041609 [0,1,0,0,0,1|2,0,0]=4 106 B9R1.1 CC1=CN=C(C=C)C=N1 HMDB0037282 [0,1,0,0,0,1|1,0,1]=4 107 B9R1.1 CCC1=CN=C(C)C=C1 HMDB0029729 [0,1,0,0,0,1|1,0,0]=3 108 B9R1.1 CCC1=NC=C(C)C=C1 HMDB0040041 [0,1,0,0,0,1|1,0,0]=3 109 B9R1.1 CCC1=NC=C(C)N=C1 HMDB0041568 [0,1,0,0,0,1|1,0,0]=3 110 B9R1.1 COC1=CC=C(C)C=C1 HMDB0032076 [0,1,0,0,0,1|2,0,0]=4 111 B9R1.1 COC1=NC=C(C)N=C1 HMDB0040141 [0,1,0,0,0,1|1,0,0]=3 112 B9R1.1 CSC1=NC=C(C)N=C1 HMDB0040060 [0,1,0,0,0,1|1,0,0]=3 113 B9R1.69 CC1=CC(O)=C(C)C=C1 HMDB0030540 [0,1,0,0,0,1|2,0,0]=4 114 B9R1.69 CC1=NC(C)=C(C)N=C1 HMDB0031844 [0,1,0,0,0,1|1,0,0]=3 115 B9R1.2 CCC1=CN=CC(C)=N1 HMDB0041569 [0,1,0,0,0,1|1,0,0]=3 116 B9R1.2 COC1=CN=CC(C)=N1 HMDB0040143 [0,1,0,0,0,1|1,0,0]=3 117 B9R1.2 CSC1=CN=CC(C)=N1 HMDB0040061 [0,1,0,0,0,1|1,0,0]=3 118 B9R1.3 CC1=CC=CC(C)=C1O HMDB0032150 [0,1,0,0,0,1|2,0,0]=4 119 B9R1.3 CC1=CC=CC(C)=C1S HMDB0032019 [0,1,0,0,0,1|2,0,0]=4 120 B9R1.7 CCCC1=CN=C(C)O1 HMDB0037860 [0,2,0,0,0,0|0,1,0]=3 121 B9R1.7 CCCC1=COC(C)=N1 HMDB0037853 [0,2,0,0,0,0|2,0,0]=4 122 B9R1.7 CCCC1=NC(C)=CO1 HMDB0037854 [0,2,0,0,0,0|2,0,0]=4 123 B9R1.7 CCCC1=NC=C(C)O1 HMDB0037861 [0,2,0,0,0,0|0,1,0]=3 124 B9R1.21 CCC1=CN=C(CC)S1 HMDB0040097 [0,2,0,0,0,0|0,0,0]=2 125 B9R1.21 CCC1=NC(CC)=CS1 HMDB0040101 [0,2,0,0,0,0|2,0,0]=4 126 B9R1.22 CC1=NC(C)=C(S1)C=C HMDB0037285 [0,2,0,0,0,0|0,0,1]=3 127 B9R1.22 CCC1=C(C)N=C(C)O1 HMDB0037867 [0,2,0,0,0,0|0,1,0]=3 128 B9R1.22 CCC1=C(C)N=C(C)S1 HMDB0040070 [0,2,0,0,0,0|0,0,0]=2 129 B9R1.22 CCC1=C(C)OC(C)=N1 HMDB0037866 [0,2,0,0,0,0|0,1,0]=3 130 B9R1.22 CCC1=C(C)SC(C)=N1 HMDB0040069 [0,2,0,0,0,0|0,0,0]=2 131 B9R1.22 CSC1=C(C)OC(C)=C1 HMDB0040198 [0,2,0,0,0,0|1,1,0]=4 132 B9R1.23 CCC1=NC(C)=C(C)O1 HMDB0037865 [0,2,0,0,0,0|0,1,0]=3 133 B9R1.23 CCC1=NC(C)=C(C)S1 HMDB0040068 [0,2,0,0,0,0|0,0,0]=2 134 B9R1.23 CCC1SC(C)C(C)=N1 HMDB0037176 [0,2,0,0,0,0|0,0,2]=4 135 B9R1.35 CC(=O)C1=CC=C(C)O1 HMDB0035226 [0,2,0,0,0,0|1,1,0]=4 136 B9R1.35 CC(=O)C1=CC=C(C)S1 HMDB0033130 [0,2,0,0,0,0|1,0,0]=3 137 B9R1.35 CC(C)C1=CC=C(C)O1 HMDB0033238 [0,2,0,0,0,0|1,1,0]=4 138 B9R1.35 CC(C)C1=CSC(C)=N1 HMDB0040100 [0,2,0,0,0,0|2,0,0]=4 139 B9R1.35 CC(C)C1=NC(C)=CS1 HMDB0037156 [0,2,0,0,0,0|2,0,0]=4 140 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,1,1,0,0|2,0,0]=4 141 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [0,0,1,1,0,0|1,0,1]=4 142 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,0,1,0,1,0|1,0,0]=3 143 B5R0.5 CC(O)C(C)=C HMDB0039779 [0,0,1,0,1,0|1,0,1]=4