0 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,0,0,0,0,0|1,0,0]=1 1 B5R0.5 CC(=O)C(Br)Br HMDB0040188 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.5 CC(C)C(C)O HMDB0033777 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.5 CC(C)C(C)S HMDB0036180 [0,0,0,0,0,0|1,1,2]=4 4 B5R0.5 CC(O)C(C)=C HMDB0039779 [0,0,0,0,0,0|1,0,2]=3 5 B5R0.5 CC(O)C(C)S HMDB0040185 [0,0,0,0,0,0|0,1,3]=4 6 B5R0.5 CC(S)C(C)=O HMDB0031982 [0,0,0,0,0,0|0,1,1]=2 7 B5R0.5 CC(S)C(C)S HMDB0031157 [0,0,0,0,0,0|0,2,2]=4 8 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,0,0,0,0,0|1,1,1]=3 9 B5R0.5 C[C@@H](O)[C@@H](C)O HMDB0033007 [0,0,0,0,0,0|0,0,4]=4 10 B5R0.5 [O-]S(=O)S([O-])=O HMDB0034906 [0,0,0,0,0,0|4,0,0]=4 11 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|0,1,1]=3 13 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|1,0,2]=4 16 B4R0.1 CCC(O)=O HMDB0000237 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 CNC(S)=S HMDB0039221 [1,0,0,0,0,0|2,1,0]=4 19 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 CSC(C)C HMDB0040576 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 CSS(C)=O HMDB0032739 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 BrC(Br)C(=O)CI HMDB0040189 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,1,0,0,0,0|2,0,0]=3 29 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,0,0,0,0|0,0,0]=1 32 B6R0.3 CCC(=O)C(C)S HMDB0035171 [0,1,0,0,0,0|0,1,1]=3 33 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.3 CCC(O)C(C)=O HMDB0031516 [0,1,0,0,0,0|0,0,2]=3 35 B6R0.3 CCC(S)C(C)=O HMDB0034896 [0,1,0,0,0,0|0,1,1]=3 36 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,1,0,0,0,0|1,0,0]=2 38 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.3 CSC(C)C(C)=O HMDB0041558 [0,1,0,0,0,0|0,1,1]=3 40 B6R0.3 OCC(O)C(O)=O HMDB0031818 [0,1,0,0,0,0|1,0,2]=4 41 B6R0.7 CC(=O)C(Cl)(Br)Br HMDB0040187 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,0,0,0,0,1|1,0,0]=2 43 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,0,0,0,0,1|1,0,0]=2 44 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,0,0,0,0,1|0,0,0]=1 45 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,0,0,0,0,1|0,0,0]=1 46 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,0,0,0,0,1|1,0,0]=2 47 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [0,0,0,0,0,1|2,0,0]=3 48 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,0,0,0,0,1|2,0,1]=4 49 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,0,0,0,0,1|1,0,1]=3 50 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,0,0,0,0,1|2,0,1]=4 51 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,0,0,0,0,1|0,1,1]=3 52 B3R0.1 C/C=C/S HMDB0040345 [2,0,0,0,0,0|0,1,0]=3 53 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,1]=4 54 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|2,0,0]=4 55 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|2,0,0]=4 56 B3R0.1 C[Se][Se]C HMDB0033208 [2,0,0,0,0,0|2,0,0]=4 57 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,1,1]=4 58 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,0,0]=3 59 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|0,1,0]=3 60 B3R0.2 CN(C)C HMDB0000906 [2,0,0,0,0,0|2,0,0]=4 61 B3R0.2 ClC(Cl)=C HMDB0032554 [2,0,0,0,0,0|2,0,0]=4 62 B3R0.2 [O-]C([O-])=O HMDB0031453 [2,0,0,0,0,0|1,0,1]=4 63 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,1,0,0,0,0|1,0,0]=3 64 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,1,0,0,0,0|1,0,0]=3 65 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|1,0,1]=4 66 B5R0.1 CC(=O)CC=C HMDB0031606 [1,1,0,0,0,0|0,0,1]=3 67 B5R0.1 CC(=O)CCS HMDB0041015 [1,1,0,0,0,0|0,0,1]=3 68 B5R0.1 CC(=O)OC=C HMDB0031209 [1,1,0,0,0,0|0,0,1]=3 69 B5R0.1 CC(C)=CC=O HMDB0012157 [1,1,0,0,0,0|1,0,0]=3 70 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|1,0,0]=3 71 B5R0.1 CC(C)=CCS HMDB0031529 [1,1,0,0,0,0|1,0,0]=3 72 B5R0.1 CC(C)CC=O HMDB0006478 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.1 CC(C)OC=O HMDB0040579 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.1 CCCC(C)=O HMDB0034235 [1,1,0,0,0,0|0,0,1]=3 75 B5R0.1 CCCC(N)=O HMDB0033870 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.1 CCCC(O)=O HMDB0000039 [1,1,0,0,0,0|1,0,1]=4 77 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|0,0,1]=3 78 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|0,0,1]=3 79 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|1,0,1]=4 80 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|0,0,1]=3 82 B5R0.1 CSCC(C)=O HMDB0040170 [1,1,0,0,0,0|0,0,1]=3 83 B5R0.1 OC(=O)CCI HMDB0031252 [1,1,0,0,0,0|1,0,1]=4 84 B5R0.1 OC(=O)CCS HMDB0041604 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.3 BrCC(=O)CI HMDB0040190 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,1,0,0,0,0|0,0,0]=2 87 B5R0.3 C/C=C(\C)CO HMDB0034465 [1,1,0,0,0,0|0,0,1]=3 88 B5R0.3 CC/C(C)=C/S HMDB0040347 [1,1,0,0,0,0|0,1,1]=4 89 B5R0.3 CCC(=O)C=C HMDB0031607 [1,1,0,0,0,0|0,0,1]=3 90 B5R0.3 CCC(=O)CO HMDB0031507 [1,1,0,0,0,0|0,0,1]=3 91 B5R0.3 CCC(=O)OC HMDB0030062 [1,1,0,0,0,0|0,0,1]=3 92 B5R0.3 CCC(=O)SC HMDB0031192 [1,1,0,0,0,0|0,0,1]=3 93 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|0,0,2]=4 94 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|0,0,2]=4 95 B5R0.3 COC(=O)C=C HMDB0033977 [1,1,0,0,0,0|0,0,1]=3 96 B5R0.3 COC(=O)OC HMDB0029580 [1,1,0,0,0,0|1,0,0]=3 97 B5R0.3 OC(C=O)C=O HMDB0040261 [1,1,0,0,0,0|1,0,1]=4 98 B5R0.4 CSS(C)(=O)=O HMDB0031832 [1,1,0,0,0,0|2,0,0]=4 99 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,1,0,0,0,1|1,0,1]=4 100 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,1,0,0,0,1|1,0,1]=4 101 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,1,0,0,0,1|0,0,2]=4 102 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,1,0,0,0,1|0,1,1]=4 103 B7R0.2 CSC(=O)CC(C)C HMDB0039843 [0,1,0,0,0,1|1,0,1]=4 104 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,1,0,0,0,1|0,1,1]=4 105 B7R0.9 CC(=O)CC(C)(C)O HMDB0031511 [0,1,0,0,0,1|0,0,2]=4 106 B7R0.9 CC(=O)CC(C)(C)S HMDB0031519 [0,1,0,0,0,1|0,1,1]=4 107 B7R0.16 CC(C(C)=O)C(O)=O HMDB0003771 [0,1,0,0,0,1|1,0,0]=3 108 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,1,0,0,0,1|1,0,1]=4 109 B7R0.16 OC(=O)C(=O)C(O)=O HMDB0031522 [0,1,0,0,0,1|2,0,0]=4 110 B7R0.16 OC(C(O)=O)C(O)=O HMDB0035227 [0,1,0,0,0,1|2,0,0]=4 111 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,2,0,0,0,0|0,0,0]=2 112 B7R0.5 CC/C=C(/C)C(O)=O HMDB0031560 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [0,2,0,0,0,0|0,0,0]=2 114 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|1,0,1]=4 115 B7R0.5 CCOC(=O)C(C)O HMDB0040735 [0,2,0,0,0,0|0,0,2]=4 116 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,2,0,0,0,0|0,1,1]=4 117 B7R0.5 CCOC(=O)C(O)=C HMDB0031643 [0,2,0,0,0,0|0,0,2]=4 118 B7R0.5 NCCC(=C)C(O)=O HMDB0030409 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.5 OCCC(=O)C(O)=O HMDB0031204 [0,2,0,0,0,0|1,0,0]=3 120 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,2,0,0,0,0|0,0,0]=2 121 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,2,0,0,0,0|1,0,1]=4 122 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,0,0,1,0,1|1,0,0]=3 123 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [0,0,0,1,0,1|1,0,1]=4 124 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [0,0,0,1,0,1|1,1,0]=4 125 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [0,0,0,1,0,1|2,0,0]=4 126 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [0,0,0,1,0,1|2,0,0]=4 127 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [0,0,0,1,0,1|2,0,0]=4 128 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [0,0,0,1,0,1|2,0,0]=4 129 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [0,0,0,1,0,1|2,0,0]=4 130 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [0,0,0,1,0,1|1,0,1]=4 131 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [0,0,0,1,0,1|1,1,0]=4 132 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [0,0,0,1,0,1|1,0,1]=4 133 B7R1.2 CC1CCC(=O)S1 HMDB0040150 [0,0,0,1,0,1|1,0,1]=4 134 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,0,0,1,0,1|0,0,0]=2 135 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,1,0,1,0,0|1,1,0]=4 136 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [0,1,0,1,0,0|1,1,0]=4 138 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [0,1,0,1,0,0|0,1,1]=4 139 B7R1.4 CC1=C(S)CCS1 HMDB0039792 [0,1,0,1,0,0|0,2,0]=4 140 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,1,0,0|1,0,0]=3 141 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,1,0,1,0,0|1,1,0]=4 142 B7R1.4 CC1CCOC1=O HMDB0035143 [0,1,0,1,0,0|1,0,1]=4 143 B7R1.4 CC1OCCC1=O HMDB0031178 [0,1,0,1,0,0|0,0,2]=4 144 B7R1.4 CC1SCCC1=O HMDB0038556 [0,1,0,1,0,0|0,1,1]=4 145 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|1,0,1]=4 146 B7R1.4 SC1COCC1=O HMDB0039786 [0,1,0,1,0,0|0,1,1]=4 147 B7R1.18 CC(=O)C1CCS1 HMDB0040258 [0,1,0,1,0,0|0,1,1]=4 148 B7R0.6 CC(=C)CCC(C)=O HMDB0031551 [0,0,0,0,0,2|1,0,0]=3 149 B7R0.6 CC(=O)COC(C)=O HMDB0034466 [0,0,0,0,0,2|0,0,0]=2 150 B7R0.6 CC(C)/C=C\C(C)=O HMDB0031550 [0,0,0,0,0,2|1,0,1]=4 151 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [0,0,0,0,0,2|1,0,1]=4 152 B7R0.6 CC(C)CNC(C)=O HMDB0034203 [0,0,0,0,0,2|1,0,1]=4 153 B7R0.6 CC(C)COC(C)=O HMDB0031246 [0,0,0,0,0,2|1,0,1]=4 154 B7R0.6 OC(=O)/C=C/C(O)=O HMDB0000134 [0,0,0,0,0,2|2,0,0]=4 155 B7R0.6 OC(=O)/C=C\C(O)=O HMDB0000176 [0,0,0,0,0,2|2,0,0]=4