0 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.5 CC(=O)C(Br)Br HMDB0040188 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.5 CC(C)C(C)O HMDB0033777 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.5 CC(C)C(C)S HMDB0036180 [0,0,0,0,0,0|2,1,1]=4 4 B5R0.5 CC(O)C(C)=C HMDB0039779 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.5 CC(O)C(C)S HMDB0040185 [0,0,0,0,0,0|1,1,1]=3 6 B5R0.5 CC(S)C(C)=O HMDB0031982 [0,0,0,0,0,0|1,1,0]=2 7 B5R0.5 CC(S)C(C)S HMDB0031157 [0,0,0,0,0,0|1,2,1]=4 8 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,0,0,0,0,0|0,1,0]=1 9 B5R0.5 C[C@@H](O)[C@@H](C)O HMDB0033007 [0,0,0,0,0,0|1,0,1]=2 10 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|1,1,0]=3 12 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|1,0,0]=2 14 B4R0.1 CC(C)CN HMDB0034198 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|1,1,1]=4 16 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 CC(O)CO HMDB0001881 [1,0,0,0,0,0|0,0,1]=2 18 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|0,2,1]=4 19 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 CCC(O)=O HMDB0000237 [1,0,0,0,0,0|0,0,0]=1 21 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.1 CNC(S)=S HMDB0039221 [1,0,0,0,0,0|1,2,0]=4 23 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 CSC(C)C HMDB0040576 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 CSS(C)=O HMDB0032739 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,0,0,0,0|0,0,2]=3 29 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|1,0,0]=2 30 B6R0.3 BrC(Br)C(=O)CI HMDB0040189 [0,1,0,0,0,0|3,0,0]=4 31 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.3 CC(C)C(S)CO HMDB0039781 [0,1,0,0,0,0|1,1,1]=4 34 B6R0.3 CC(O)C(O)CO HMDB0034778 [0,1,0,0,0,0|0,0,2]=3 35 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,1,0,0,0,0|1,0,1]=3 36 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.3 CCC(=O)C(C)S HMDB0035171 [0,1,0,0,0,0|1,1,0]=3 38 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,1,0,0,0,0|1,0,0]=2 39 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,1,0,0,0,0|1,1,1]=4 40 B6R0.3 CCC(O)C(C)=O HMDB0031516 [0,1,0,0,0,0|1,0,0]=2 41 B6R0.3 CCC(S)C(C)=O HMDB0034896 [0,1,0,0,0,0|1,1,0]=3 42 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,1,0,0,0,0|1,0,0]=2 43 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.3 CSC(C)C(C)=O HMDB0041558 [0,1,0,0,0,0|1,1,0]=3 46 B6R0.3 OCC(O)C(O)=O HMDB0031818 [0,1,0,0,0,0|0,0,0]=1 47 B6R0.7 CC(=O)C(Cl)(Br)Br HMDB0040187 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,0,0,0,0,1|2,0,1]=4 49 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,0,0,0,0,1|2,0,1]=4 50 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,0,0,0,0,1|1,0,2]=4 51 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,0,0,0,0,1|1,0,2]=4 52 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,0,0,0,0,1|2,0,1]=4 53 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [0,0,0,0,0,1|1,0,1]=3 54 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,0,0,0,0,1|1,0,0]=2 55 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,0,0,0,0,1|2,0,0]=3 56 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,0,0,0,0,1|1,0,0]=2 57 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,0,0,0,0,1|1,1,0]=3 58 B3R0.1 C/C=C/S HMDB0040345 [2,0,0,0,0,0|0,1,1]=4 59 B3R0.1 CCCN HMDB0034006 [2,0,0,0,0,0|1,0,1]=4 60 B3R0.1 CCCS HMDB0034238 [2,0,0,0,0,0|0,1,1]=4 61 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|2,0,0]=4 62 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|1,0,0]=3 63 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|0,0,1]=3 64 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|1,1,0]=4 65 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,1,1]=4 66 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,0,0]=3 67 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|0,1,0]=3 68 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|0,2,0]=4 69 B3R0.2 OB(O)O HMDB0035731 [2,0,0,0,0,0|1,0,1]=4 70 B3R0.2 OS(O)=O HMDB0034829 [2,0,0,0,0,0|1,0,0]=3 71 B3R0.2 [O-]C([O-])=O HMDB0031453 [2,0,0,0,0,0|0,0,2]=4 72 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,1,0,0,0,0|0,0,1]=3 73 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,1,0,0,0,0|0,0,1]=3 74 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|2,0,0]=4 75 B5R0.1 CC(=O)CC=C HMDB0031606 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.1 CC(=O)CCS HMDB0041015 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.1 CC(C)=CC=O HMDB0012157 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.1 CC(C)CC=O HMDB0006478 [1,1,0,0,0,0|1,0,0]=3 80 B5R0.1 CC(C)OC=O HMDB0040579 [1,1,0,0,0,0|1,0,0]=3 81 B5R0.1 CC(O)CCO HMDB0031320 [1,1,0,0,0,0|0,0,1]=3 82 B5R0.1 CC(O)CCS HMDB0041475 [1,1,0,0,0,0|0,1,1]=4 83 B5R0.1 CCCC(C)=O HMDB0034235 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.1 CCCC(C)O HMDB0031599 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.1 CCCC(N)=O HMDB0033870 [1,1,0,0,0,0|1,0,0]=3 86 B5R0.1 CCCC(O)=O HMDB0000039 [1,1,0,0,0,0|0,0,0]=2 87 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|1,0,0]=3 89 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|1,0,0]=3 90 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|0,0,0]=2 91 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.1 CSCC(C)=O HMDB0040170 [1,1,0,0,0,0|1,0,0]=3 93 B5R0.1 OC(=O)CCI HMDB0031252 [1,1,0,0,0,0|0,0,0]=2 94 B5R0.1 OC(=O)CCS HMDB0041604 [1,1,0,0,0,0|0,0,0]=2 95 B5R0.3 BrCC(=O)CI HMDB0040190 [1,1,0,0,0,0|2,0,0]=4 96 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,1,0,0,0,0|1,0,1]=4 97 B5R0.3 C/C=C(\C)CO HMDB0034465 [1,1,0,0,0,0|1,0,1]=4 98 B5R0.3 CC/C(C)=C/S HMDB0040347 [1,1,0,0,0,0|1,1,0]=4 99 B5R0.3 CCC(=O)C=C HMDB0031607 [1,1,0,0,0,0|1,0,0]=3 100 B5R0.3 CCC(=O)CO HMDB0031507 [1,1,0,0,0,0|0,0,0]=2 101 B5R0.3 CCC(=O)OC HMDB0030062 [1,1,0,0,0,0|0,0,0]=2 102 B5R0.3 CCC(=O)SC HMDB0031192 [1,1,0,0,0,0|0,1,0]=3 103 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|1,0,0]=3 104 B5R0.3 CCC(C)CO HMDB0031527 [1,1,0,0,0,0|1,0,1]=4 105 B5R0.3 CCC(O)C=C HMDB0031605 [1,1,0,0,0,0|1,0,0]=3 106 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|1,0,0]=3 107 B5R0.3 COC(=O)C=C HMDB0033977 [1,1,0,0,0,0|0,0,2]=4 108 B5R0.3 COC(=O)OC HMDB0029580 [1,1,0,0,0,0|1,0,0]=3 109 B5R0.3 COC(C)OC HMDB0030061 [1,1,0,0,0,0|2,0,0]=4 110 B5R0.3 OC(C=O)C=O HMDB0040261 [1,1,0,0,0,0|0,0,1]=3 111 B5R0.3 OCC(O)CCl HMDB0031334 [1,1,0,0,0,0|0,0,1]=3 112 B5R0.4 CC(C)(O)C=C HMDB0033854 [1,1,0,0,0,0|1,0,0]=3 113 B5R0.4 CCC(C)(C)O HMDB0033772 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,1,0,0,0,1|0,0,0]=2 115 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,1,0,0,0,1|2,0,0]=4 116 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,1,0,0,0,1|1,0,0]=3 117 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,1,0,0,0,1|1,0,0]=3 118 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,1,0,0,0,1|0,0,0]=2 119 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,1,0,0,0,1|0,1,0]=3 120 B7R0.2 CSC(=O)CC(C)C HMDB0039843 [0,1,0,0,0,1|1,1,0]=4 121 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,1,0,0,0,1|1,1,0]=4 122 B7R0.9 CC(=O)CC(C)(C)O HMDB0031511 [0,1,0,0,0,1|1,0,0]=3 123 B7R0.9 CC(=O)CC(C)(C)S HMDB0031519 [0,1,0,0,0,1|1,1,0]=4 124 B7R0.16 CC(C(C)=O)C(O)=O HMDB0003771 [0,1,0,0,0,1|0,0,2]=4 125 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,1,0,0,0,1|2,0,0]=4 126 B7R0.16 CC(C)C(=O)C(O)=O HMDB0000019 [0,1,0,0,0,1|1,0,0]=3 127 B7R0.16 CC(C)C(O)C(O)=O HMDB0000407 [0,1,0,0,0,1|1,0,0]=3 128 B7R0.16 CC(C)[C@H](N)C(O)=O HMDB0000883 [0,1,0,0,0,1|1,0,0]=3 129 B7R0.16 CC(O)C(=O)C(O)=O HMDB0039324 [0,1,0,0,0,1|0,0,0]=2 130 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O HMDB0000167 [0,1,0,0,0,1|0,0,0]=2 131 B7R0.16 OC(=O)C(=O)C(O)=O HMDB0031522 [0,1,0,0,0,1|1,0,1]=4 132 B7R0.16 OC(C(O)=O)C(O)=O HMDB0035227 [0,1,0,0,0,1|1,0,1]=4 133 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [0,2,0,0,0,0|1,0,0]=3 134 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [0,2,0,0,0,0|1,0,0]=3 135 B7R0.5 CC/C=C(/C)C(O)=O HMDB0031560 [0,2,0,0,0,0|1,0,1]=4 136 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [0,2,0,0,0,0|1,0,0]=3 137 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|1,0,0]=3 138 B7R0.5 CCOC(=O)C(C)O HMDB0040735 [0,2,0,0,0,0|0,0,0]=2 139 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,2,0,0,0,0|0,1,0]=3 140 B7R0.5 CCOC(=O)C(O)=C HMDB0031643 [0,2,0,0,0,0|0,0,2]=4 141 B7R0.5 CSC[C@H](N)C(O)=O HMDB0002108 [0,2,0,0,0,0|1,0,0]=3 142 B7R0.5 C[Se]CC(N)C(O)=O HMDB0031466 [0,2,0,0,0,0|1,0,0]=3 143 B7R0.5 NCCC(=C)C(O)=O HMDB0030409 [0,2,0,0,0,0|1,0,1]=4 144 B7R0.5 OCCC(=O)C(O)=O HMDB0031204 [0,2,0,0,0,0|0,0,2]=4 145 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,2,0,0,0,0|1,0,0]=3 146 B7R0.13 CCC(C)(O)C(O)=O HMDB0001987 [0,2,0,0,0,0|0,0,0]=2 147 B7R0.15 CCC(CC)C(O)=O HMDB0031221 [0,2,0,0,0,0|1,0,0]=3 148 B7R0.15 OC(=O)C(CS)CS HMDB0035716 [0,2,0,0,0,0|0,1,0]=3 149 B5R1.3 ClCC1CO1 HMDB0034232 [1,0,0,1,0,0|1,0,1]=4 150 B5R1.5 CC1(C)CO1 HMDB0034431 [1,0,0,1,0,0|1,0,1]=4 151 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [0,0,0,1,0,1|2,0,0]=4 152 B7R1.2 CC1CCC(=O)S1 HMDB0040150 [0,0,0,1,0,1|2,0,0]=4 153 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,0,0,1,0,1|2,0,0]=4 154 B7R1.2 CC1OCC(C)=N1 HMDB0040518 [0,0,0,1,0,1|2,0,0]=4 155 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,0,0,1,0,1|1,0,1]=4 156 B7R1.4 CC1CCOC1=O HMDB0035143 [0,1,0,1,0,0|1,0,0]=3 157 B7R1.4 CC1OCCC1=O HMDB0031178 [0,1,0,1,0,0|1,0,0]=3 158 B7R1.4 CC1OCCC1O HMDB0039799 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.4 CC1SCCC1=O HMDB0038556 [0,1,0,1,0,0|1,1,0]=4 160 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|1,0,0]=3 161 B7R1.4 SC1COCC1=O HMDB0039786 [0,1,0,1,0,0|0,1,0]=3 162 B7R1.18 CC(=O)C1CCS1 HMDB0040258 [0,1,0,1,0,0|1,1,0]=4 163 B7R1.18 OC(=O)C1CCN1 HMDB0029615 [0,1,0,1,0,0|1,0,0]=3 164 B7R1.19 NC1(CC1)C(O)=O HMDB0036458 [0,1,0,1,0,0|1,0,0]=3 165 B7R0.6 CC(C)/C=C\C(C)=O HMDB0031550 [0,0,0,0,0,2|2,0,0]=4 166 B7R0.6 CC(C)/C=C\C(O)=O HMDB0031561 [0,0,0,0,0,2|1,0,0]=3 167 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [0,0,0,0,0,2|2,0,0]=4 168 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [0,0,0,0,0,2|1,0,0]=3 169 B7R0.6 CC(C)CNC(C)=O HMDB0034203 [0,0,0,0,0,2|2,0,0]=4 170 B7R0.6 CC(C)COC(C)=O HMDB0031246 [0,0,0,0,0,2|2,0,0]=4 171 B7R0.6 OC(=O)/C=C/C(O)=O HMDB0000134 [0,0,0,0,0,2|1,0,1]=4 172 B7R0.6 OC(=O)/C=C\C(O)=O HMDB0000176 [0,0,0,0,0,2|1,0,1]=4