0 B5R0.1 C/C=C/C(C)=O HMDB0001184 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CC(=C)CCO HMDB0030126 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CC(=O)CC=C HMDB0031606 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.1 CC(=O)OC=C HMDB0031209 [0,0,0,0,0,0|0,0,0]=0 6 B5R0.1 CC(C)=CC=O HMDB0012157 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.1 CC(C)=CCO HMDB0030124 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 CC(C)=CCS HMDB0031529 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 CCCC(O)=O HMDB0000039 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.1 CCNC(C)=O HMDB0031215 [0,0,0,0,0,0|1,0,2]=3 11 B5R0.1 CCOC(C)=O HMDB0031217 [0,0,0,0,0,0|0,0,2]=2 12 B5R0.1 CCOC(N)=O HMDB0031219 [0,0,0,0,0,0|1,0,2]=3 13 B5R0.1 CCOC(O)=O HMDB0031232 [0,0,0,0,0,0|1,0,2]=3 14 B5R0.1 CCSC(C)=O HMDB0031190 [0,0,0,0,0,0|0,1,2]=3 15 B5R0.1 CNCC(O)=O HMDB0000271 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 COCC(O)=O HMDB0041929 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.1 NCCC(O)=O HMDB0000056 [0,0,0,0,0,0|3,0,1]=4 18 B5R0.1 OC(=O)CC=O HMDB0011111 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.1 OC(=O)CCI HMDB0031252 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.1 OCCC(O)=O HMDB0000700 [0,0,0,0,0,0|3,0,1]=4 21 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 CC(=O)C=O HMDB0001167 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.1 CC(=O)CN HMDB0002134 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 CC(=O)CO HMDB0006961 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 CCC(C)=O HMDB0000474 [1,0,0,0,0,0|0,0,2]=3 29 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|0,0,1]=2 30 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|0,1,1]=3 31 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,0,0,0,0,0|1,0,2]=4 32 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.1 NC(=O)C=C HMDB0004296 [1,0,0,0,0,0|1,0,0]=2 35 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.1 NCC(O)=O HMDB0000123 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.1 OC(=O)C#C HMDB0006804 [1,0,0,0,0,0|1,0,2]=4 38 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,0,0,0,0|1,0,0]=2 39 B4R0.1 OC(=O)C=O HMDB0000119 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.1 OCC(O)=O HMDB0000115 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.2 C/C=C/SO HMDB0031636 [1,0,0,0,0,0|3,0,0]=4 43 B4R0.2 C=CCC#N HMDB0031323 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|1,0,2]=4 45 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|0,0,2]=3 46 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|1,0,2]=4 47 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|2,0,0]=3 48 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|2,0,0]=3 50 B4R0.2 NCCC=O HMDB0001106 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 O=CCC#C HMDB0006853 [1,0,0,0,0,0|1,0,2]=4 52 B4R0.2 O=CCC=O HMDB0006112 [1,0,0,0,0,0|2,0,0]=3 53 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|1,0,2]=4 54 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|2,0,1]=4 55 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,1,0,0,0,0|1,0,2]=4 57 B6R0.1 CCCC(=O)CC HMDB0000753 [0,1,0,0,0,0|1,0,2]=4 58 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,0,0,0,0|1,0,2]=4 59 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,0,0,0,0|1,0,2]=4 60 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,0,0,0,0|0,0,2]=3 61 B6R0.1 COC(=O)CSC HMDB0035646 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,1,0,0,0,0|1,0,0]=2 63 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,1,0,0,0,0|0,0,0]=1 64 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,1,0,0,0,0|1,0,1]=3 65 B6R0.2 CC(=O)CC(O)=O HMDB0000060 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,1,0,0,0,0|0,0,1]=2 67 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,1,0,0,0,0|1,0,1]=3 68 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,1,0,0,0,0|1,0,2]=4 70 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,1,0,0,0,0|0,0,2]=3 71 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,1,0,0,0,0|1,0,2]=4 72 B6R0.2 OC(=O)CC(O)=O HMDB0000691 [0,1,0,0,0,0|3,0,0]=4 73 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.3 CC(C=O)C(O)=O HMDB0001172 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,0,0,0,0|1,0,2]=4 77 B6R0.3 C[C@@H](C=O)C(O)=O HMDB0002217 [0,1,0,0,0,0|3,0,0]=4 78 B6R0.3 NC(C=O)C(O)=O HMDB0011602 [0,1,0,0,0,0|3,0,0]=4 79 B6R0.3 OC(C=O)C(O)=O HMDB0006938 [0,1,0,0,0,0|3,0,0]=4 80 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.4 CC(C)COC=O HMDB0031247 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.4 CCCCC(C)=O HMDB0005842 [0,1,0,0,0,0|1,0,2]=4 84 B6R0.4 CCOCC(O)=O HMDB0031212 [0,1,0,0,0,0|1,0,2]=4 85 B6R0.4 CSCCC(C)=O HMDB0031316 [0,1,0,0,0,0|1,0,2]=4 86 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,1,0,0,0,0|2,0,0]=3 87 B6R0.4 OC(=O)CCC=O HMDB0001259 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.4 OC/C=C/C(O)=O HMDB0003381 [0,1,0,0,0,0|2,0,1]=4 89 B6R1.2 CC1=CC=CO1 HMDB0013749 [0,0,0,1,0,0|1,0,0]=2 90 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,1,0,0|1,0,2]=4 91 B6R1.2 O=C1CCCN1 HMDB0002039 [0,0,0,1,0,0|1,0,2]=4 92 B6R1.2 O=C1CCCO1 HMDB0000549 [0,0,0,1,0,0|0,0,2]=3 93 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,1,0,0|0,1,2]=4 94 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,1,0,0|2,0,1]=4 95 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|2,0,1]=4 96 B6R1.2 O=C1CN=CN1 HMDB0004363 [0,0,0,1,0,0|2,0,0]=3 97 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,1,0,0|0,0,2]=3 98 B6R1.2 SC1=CC=CS1 HMDB0029720 [0,0,0,1,0,0|0,2,1]=4 99 B3R0.1 C(=O)CCl HMDB0013860 [2,0,0,0,0,0|1,0,1]=4 100 B3R0.1 C/C=N/O HMDB0003656 [2,0,0,0,0,0|2,0,0]=4 101 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|0,0,2]=4 102 B3R0.1 CNC=O HMDB0001122 [2,0,0,0,0,0|1,0,1]=4 103 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|1,0,1]=4 104 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|1,0,1]=4 105 B3R0.1 O=CC#C HMDB0006803 [2,0,0,0,0,0|0,0,2]=4 106 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,2]=4 107 B3R0.1 OCC=O HMDB0003344 [2,0,0,0,0,0|1,0,1]=4 108 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,1,1]=4 109 B3R0.1 [O-]ON=O HMDB0002179 [2,0,0,0,0,0|2,0,0]=4 110 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|0,0,1]=3 111 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|1,0,1]=4 112 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,0,0]=3 113 B3R0.2 CC(O)=O HMDB0000042 [2,0,0,0,0,0|0,0,0]=2 114 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|0,1,0]=3 115 B3R0.2 C[As](C)O HMDB0012216 [2,0,0,0,0,0|2,0,0]=4 116 B3R0.2 C[As](O)O HMDB0012259 [2,0,0,0,0,0|1,0,1]=4 117 B3R0.2 ClC(Cl)=C HMDB0032554 [2,0,0,0,0,0|2,0,0]=4 118 B3R0.2 NC(N)=O HMDB0000294 [2,0,0,0,0,0|2,0,0]=4 119 B3R0.2 NC(O)=O HMDB0003551 [2,0,0,0,0,0|1,0,0]=3 120 B3R0.2 OC(O)=O HMDB0003538 [2,0,0,0,0,0|1,0,0]=3 121 B3R0.2 OC([O-])=O HMDB0000595 [2,0,0,0,0,0|1,0,0]=3 122 B3R0.2 OS([O-])=O HMDB0001033 [2,0,0,0,0,0|2,0,0]=4 123 B3R0.2 [O-]C([O-])=O HMDB0031453 [2,0,0,0,0,0|1,0,1]=4 124 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,1,0,0,0,0|0,0,1]=3 125 B5R0.3 CCC(=O)C=C HMDB0031607 [1,1,0,0,0,0|0,0,0]=2 126 B5R0.3 CCC(=O)CO HMDB0031507 [1,1,0,0,0,0|0,0,2]=4 127 B5R0.3 CCC(=O)OC HMDB0030062 [1,1,0,0,0,0|0,0,1]=3 128 B5R0.3 CCC(=O)SC HMDB0031192 [1,1,0,0,0,0|0,0,2]=4 129 B5R0.3 CCC(O)C=C HMDB0031605 [1,1,0,0,0,0|0,0,2]=4 130 B5R0.3 CNC(=O)NC HMDB0029198 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.3 COC(=O)OC HMDB0029580 [1,1,0,0,0,0|0,0,1]=3 132 B5R0.3 OCC(=O)CO HMDB0001882 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.4 C[N+](C)(C)C=C HMDB0031259 [1,1,0,0,0,0|2,0,0]=4 134 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,1,0,0,0,0|0,0,0]=2 135 B5R0.5 CC(=O)C(C)=O HMDB0003407 [1,1,0,0,0,0|0,0,1]=3 136 B5R0.5 CC(=O)C(O)=O HMDB0000243 [1,1,0,0,0,0|1,0,0]=3 137 B5R0.5 OC(=O)C(O)=O HMDB0002329 [1,1,0,0,0,0|2,0,0]=4 138 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,1,0,0,0,0|1,0,0]=3 139 B5R0.2 C=CCCC=O HMDB0032458 [1,1,0,0,0,0|1,0,0]=3 140 B5R0.2 CC/C=C\C=O HMDB0031601 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,1,0,0,0,0|1,1,0]=4 142 B5R0.2 C[Se]SCC=C HMDB0030877 [1,1,0,0,0,0|1,1,0]=4 143 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,2,0,0,0,0|0,0,2]=4 144 B7R0.2 COC(=O)CC(C)=O HMDB0000310 [0,2,0,0,0,0|1,0,1]=4 145 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,2,0,0,0,0|1,0,0]=3 146 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,2,0,0,0,0|0,0,0]=2 147 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,2,0,0,0,0|0,0,2]=4 148 B7R0.3 COC(=O)CCC=C HMDB0040328 [0,2,0,0,0,0|1,0,0]=3 149 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [0,2,0,0,0,0|2,0,0]=4 150 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [0,2,0,0,0,0|1,0,1]=4 151 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|0,0,2]=4 152 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,2,0,0,0,0|0,0,2]=4 153 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [0,2,0,0,0,0|1,0,1]=4 154 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,2,0,0,0,0|0,0,2]=4 155 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [0,2,0,0,0,0|0,0,2]=4 156 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,2,0,0,0,0|0,0,2]=4 157 B7R0.9 CC(=O)OP(O)(O)=O HMDB0001494 [0,2,0,0,0,0|2,0,0]=4 158 B7R0.16 CC(=O)[C@H](N)C(O)=O HMDB0006454 [0,2,0,0,0,0|2,0,0]=4 159 B7R0.16 CC(C(C)=O)C(O)=O HMDB0003771 [0,2,0,0,0,0|2,0,0]=4 160 B7R0.16 CC(C(C)=O)C([O-])=O HMDB0029172 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,2,0,0,0,0|2,0,0]=4 162 B7R0.4 CC(=O)NCCC=O HMDB0012880 [0,2,0,0,0,0|1,0,1]=4 163 B7R0.4 CC(C)=CCOC=O HMDB0032490 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [0,2,0,0,0,0|1,0,1]=4 165 B7R0.4 CCCCOC(C)=O HMDB0031325 [0,2,0,0,0,0|0,0,2]=4 166 B7R0.6 CC(=C)CCC(C)=O HMDB0031551 [0,2,0,0,0,0|1,0,0]=3 167 B7R0.6 CC(=O)CCC(O)=O HMDB0000720 [0,2,0,0,0,0|1,0,1]=4 168 B7R0.6 CC(=O)NCC(O)=O HMDB0000532 [0,2,0,0,0,0|1,0,1]=4 169 B7R0.6 CC(C)/C=C\C(C)=O HMDB0031550 [0,2,0,0,0,0|1,0,1]=4 170 B7R0.6 CC(C)COC(C)=O HMDB0031246 [0,2,0,0,0,0|0,0,2]=4 171 B7R0.6 OC(=O)/C=C/C(O)=O HMDB0000134 [0,2,0,0,0,0|2,0,0]=4 172 B7R0.6 OC(=O)/C=C\C(O)=O HMDB0000176 [0,2,0,0,0,0|2,0,0]=4 173 B5R1.1 O1C=CC=C1 HMDB0013785 [1,0,0,1,0,0|0,0,1]=3 174 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,1,0,0|0,1,1]=4 175 B5R1.1 S1C=CN=C1 HMDB0029713 [1,0,0,1,0,0|1,1,0]=4 176 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,1,0,1,0,0|0,1,1]=4 177 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,1,0,1,0,0|1,0,0]=3 178 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,1,0,1,0,0|1,1,0]=4 179 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,1,0,0|1,0,1]=4 180 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,1,0,1,0,0|0,0,2]=4 181 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,1,0,0|0,0,2]=4 182 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,1,0,1,0,0|0,0,1]=3 183 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,1,0,1,0,0|2,0,0]=4 184 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,1,0,0|1,0,1]=4 185 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|0,0,2]=4