0 B5R0.3 CCC(=O)C=C HMDB0031607 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 CCC(=O)CO HMDB0031507 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.3 CCC(=O)OC HMDB0030062 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.3 CCC(=O)SC HMDB0031192 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.3 CCC(C)CN HMDB0032392 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.3 CCC(C)CO HMDB0031527 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.3 CNC(=O)NC HMDB0029198 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.3 COC(=O)OC HMDB0029580 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.3 OCC(=O)CO HMDB0001882 [0,0,0,0,0,0|0,0,0]=0 9 B5R0.3 OCC(O)C=O HMDB0001051 [0,0,0,0,0,0|0,0,4]=4 10 B5R0.3 OCC(O)CCl HMDB0031334 [0,0,0,0,0,0|1,0,2]=3 11 B5R0.3 OCC(O)CO HMDB0000131 [0,0,0,0,0,0|0,0,2]=2 12 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 CC(=O)C=O HMDB0001167 [1,0,0,0,0,0|0,0,2]=3 14 B4R0.1 CC(=O)CN HMDB0002134 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.1 CC(=O)CO HMDB0006961 [1,0,0,0,0,0|0,0,0]=1 16 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|0,1,0]=2 17 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 CC(C)CO HMDB0006006 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|1,1,1]=4 20 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|1,0,1]=3 21 B4R0.1 CC(N)CN HMDB0013136 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 CC(O)CN HMDB0012136 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|0,2,1]=4 24 B4R0.1 CCC(C)=O HMDB0000474 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 CCC(C)O HMDB0011469 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 C[C@H](O)CO HMDB0006213 [1,0,0,0,0,0|0,0,2]=3 30 B4R0.1 NC(=O)C=C HMDB0004296 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 NCC(O)=O HMDB0000123 [1,0,0,0,0,0|1,0,0]=2 33 B4R0.1 OC(=O)C#C HMDB0006804 [1,0,0,0,0,0|1,0,1]=3 34 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.1 OC(=O)C=O HMDB0000119 [1,0,0,0,0,0|0,0,2]=3 36 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|1,0,0]=2 37 B4R0.1 OCC(O)=O HMDB0000115 [1,0,0,0,0,0|0,0,0]=1 38 B4R0.2 C/C=C/SO HMDB0031636 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.2 CCCCO HMDB0004327 [1,0,0,0,0,0|1,0,1]=3 42 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|1,1,1]=4 43 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 CCNCC HMDB0041878 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|3,0,0]=4 46 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.2 ClC/C=C/Cl HMDB0013592 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 NCCCN HMDB0000002 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|1,0,2]=4 50 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|0,0,3]=4 51 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|0,2,1]=4 52 B6R0.1 CCCC(=O)CC HMDB0000753 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.1 COC(=O)CSC HMDB0035646 [0,1,0,0,0,0|2,1,0]=4 57 B6R0.3 C/C(=N\O)C(O)=O HMDB0002455 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,0,0,0,0|1,0,2]=4 60 B6R0.3 CCC(=O)C(C)C HMDB0005846 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.3 CCC(=O)C(O)=O HMDB0000005 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.3 C[C@@H](CO)C(O)=O HMDB0000023 [0,1,0,0,0,0|1,0,2]=4 65 B6R0.3 C[C@H](CO)C(O)=O HMDB0000336 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.3 N[C@@H](CO)C(O)=O HMDB0000187 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.3 N[C@H](CO)C(O)=O HMDB0003406 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.3 OC(=O)C(=O)CS HMDB0001368 [0,1,0,0,0,0|0,1,1]=3 69 B6R0.3 OCC(=O)C(O)=O HMDB0001352 [0,1,0,0,0,0|0,0,1]=2 70 B6R0.3 OCC(O)C(O)=O HMDB0031818 [0,1,0,0,0,0|0,0,3]=4 71 B6R0.3 OC[C@@H](O)C(O)=O HMDB0000139 [0,1,0,0,0,0|0,0,3]=4 72 B6R0.3 OC[C@H](O)C(O)=O HMDB0006372 [0,1,0,0,0,0|0,0,3]=4 73 B6R0.9 CCC(CC)C=O HMDB0031220 [0,1,0,0,0,0|2,0,1]=4 74 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,1,0,0|2,0,0]=3 75 B6R1.2 O=C1CCCN1 HMDB0002039 [0,0,0,1,0,0|3,0,0]=4 76 B6R1.2 O=C1CCCO1 HMDB0000549 [0,0,0,1,0,0|3,0,0]=4 77 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,1,0,0|3,0,0]=4 78 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,1,0,0|1,0,0]=2 79 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|1,1,0]=3 80 B6R1.2 O=C1CN=CN1 HMDB0004363 [0,0,0,1,0,0|3,0,0]=4 81 B3R0.1 C(=O)CCl HMDB0013860 [2,0,0,0,0,0|1,0,0]=3 82 B3R0.1 C/C=N/O HMDB0003656 [2,0,0,0,0,0|1,0,0]=3 83 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|1,0,0]=3 84 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|0,0,1]=3 85 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|2,0,0]=4 86 B3R0.1 CNC=O HMDB0001122 [2,0,0,0,0,0|2,0,0]=4 87 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|2,0,0]=4 88 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|1,1,0]=4 89 B3R0.1 ClCCCl HMDB0029571 [2,0,0,0,0,0|2,0,0]=4 90 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|2,0,0]=4 91 B3R0.1 NCCO HMDB0000149 [2,0,0,0,0,0|1,0,0]=3 92 B3R0.1 NCCS HMDB0002991 [2,0,0,0,0,0|1,1,0]=4 93 B3R0.1 O=CC#C HMDB0006803 [2,0,0,0,0,0|1,0,1]=4 94 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,1]=3 95 B3R0.1 OCC=O HMDB0003344 [2,0,0,0,0,0|0,0,0]=2 96 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|0,0,0]=2 97 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,1,1]=4 98 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|0,2,0]=4 99 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|0,0,0]=2 100 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|0,0,2]=4 101 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,1,1]=4 102 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,0,0]=3 103 B3R0.2 CC(O)=O HMDB0000042 [2,0,0,0,0,0|0,0,0]=2 104 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|0,1,0]=3 105 B3R0.2 C[As](C)O HMDB0012216 [2,0,0,0,0,0|1,0,1]=4 106 B3R0.2 C[As](O)O HMDB0012259 [2,0,0,0,0,0|1,0,1]=4 107 B3R0.2 C[S+](C)C HMDB0012295 [2,0,0,0,0,0|2,0,0]=4 108 B3R0.2 C[Se+](C)C HMDB0042052 [2,0,0,0,0,0|2,0,0]=4 109 B3R0.2 NC(N)=O HMDB0000294 [2,0,0,0,0,0|2,0,0]=4 110 B3R0.2 NC(O)=O HMDB0003551 [2,0,0,0,0,0|1,0,0]=3 111 B3R0.2 OC(O)=O HMDB0003538 [2,0,0,0,0,0|0,0,0]=2 112 B3R0.2 OC([O-])=O HMDB0000595 [2,0,0,0,0,0|0,0,1]=3 113 B3R0.2 OS([O-])=O HMDB0001033 [2,0,0,0,0,0|1,0,1]=4 114 B3R0.2 [O-]C([O-])=O HMDB0031453 [2,0,0,0,0,0|0,0,2]=4 115 B5R0.1 C/C=C/C(C)=O HMDB0001184 [1,1,0,0,0,0|1,0,1]=4 116 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,1,0,0,0,0|1,0,1]=4 117 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,1,0,0,0,0|1,0,1]=4 118 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|1,0,0]=3 119 B5R0.1 CC(=O)CC=C HMDB0031606 [1,1,0,0,0,0|1,0,0]=3 120 B5R0.1 CC(=O)OC=C HMDB0031209 [1,1,0,0,0,0|1,0,1]=4 121 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|1,0,0]=3 122 B5R0.1 CC(C)=CCS HMDB0031529 [1,1,0,0,0,0|1,1,0]=4 123 B5R0.1 CC(C)CCO HMDB0006007 [1,1,0,0,0,0|1,0,1]=4 124 B5R0.1 CC(O)CCO HMDB0031320 [1,1,0,0,0,0|0,0,2]=4 125 B5R0.1 CCCC(O)=O HMDB0000039 [1,1,0,0,0,0|1,0,0]=3 126 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|1,0,0]=3 127 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|1,0,0]=3 128 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|2,0,0]=4 129 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|1,0,0]=3 130 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|1,0,0]=3 131 B5R0.1 CN(C)CCO HMDB0032231 [1,1,0,0,0,0|2,0,0]=4 132 B5R0.1 CNCC(O)=O HMDB0000271 [1,1,0,0,0,0|1,0,0]=3 133 B5R0.1 COCC(O)=O HMDB0041929 [1,1,0,0,0,0|0,0,0]=2 134 B5R0.1 NCCC(O)=O HMDB0000056 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.1 NCCS(O)=O HMDB0000965 [1,1,0,0,0,0|2,0,0]=4 136 B5R0.1 OC(=O)CC=O HMDB0011111 [1,1,0,0,0,0|0,0,1]=3 137 B5R0.1 OC(=O)CCI HMDB0031252 [1,1,0,0,0,0|1,0,0]=3 138 B5R0.1 OCCC(O)=O HMDB0000700 [1,1,0,0,0,0|0,0,0]=2 139 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,1,0,0,0,0|1,0,1]=4 140 B5R0.5 CC(=O)C(C)=O HMDB0003407 [1,1,0,0,0,0|0,0,2]=4 141 B5R0.5 CC(=O)C(O)=O HMDB0000243 [1,1,0,0,0,0|0,0,1]=3 142 B5R0.5 CC(C)C(O)=O HMDB0001873 [1,1,0,0,0,0|1,0,0]=3 143 B5R0.5 CC(O)C(C)O HMDB0003156 [1,1,0,0,0,0|0,0,2]=4 144 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,1,0,0,0,0|0,1,0]=3 145 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [1,1,0,0,0,0|1,0,0]=3 146 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [1,1,0,0,0,0|0,0,0]=2 147 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [1,1,0,0,0,0|1,0,0]=3 148 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [1,1,0,0,0,0|0,0,0]=2 149 B5R0.5 OC(=O)C(O)=O HMDB0002329 [1,1,0,0,0,0|0,0,1]=3 150 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|1,0,0]=3 151 B5R0.2 CCCCCO HMDB0013036 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.2 CCOCCO HMDB0031213 [1,1,0,0,0,0|1,0,1]=4 153 B5R0.2 CSCCCO HMDB0031716 [1,1,0,0,0,0|0,1,1]=4 154 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,2,0,0,0,0|1,0,1]=4 155 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,2,0,0,0,0|2,0,0]=4 157 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,2,0,0,0,0|2,0,0]=4 158 B7R0.2 OCC(O)CC(O)=O HMDB0000337 [0,2,0,0,0,0|0,0,2]=4 159 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,2,0,0,0,0|2,0,0]=4 160 B7R0.3 CCCCC(=O)CC HMDB0031482 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,2,0,0,0,0|2,0,0]=4 162 B7R0.5 CCCC(=O)C(O)=O HMDB0001865 [0,2,0,0,0,0|1,0,1]=4 163 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,2,0,0,0,0|1,1,0]=4 165 B7R0.5 CCOC(=O)C(O)=C HMDB0031643 [0,2,0,0,0,0|1,0,1]=4 166 B7R0.5 OCCC(=O)C(O)=O HMDB0031204 [0,2,0,0,0,0|0,0,1]=3 167 B7R0.7 CCCC(=O)CCC HMDB0004814 [0,2,0,0,0,0|2,0,0]=4 168 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,2,0,0,0,0|2,0,0]=4 169 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,2,0,0,0,0|1,1,0]=4 170 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,2,0,0,0,0|2,0,0]=4 171 B7R0.10 OC[C@@H](O)[C@H](O)CO HMDB0004136 [0,2,0,0,0,0|0,0,2]=4 172 B7R0.10 OC[C@H](O)C(=O)CO HMDB0006293 [0,2,0,0,0,0|0,0,0]=2 173 B7R0.10 OC[C@H](O)[C@H](O)CO HMDB0002994 [0,2,0,0,0,0|0,0,2]=4 174 B7R0.15 CCC(CO)C(O)=O HMDB0000396 [0,2,0,0,0,0|1,0,1]=4 175 B7R0.16 CC(C)C(=O)C(C)C HMDB0031429 [0,2,0,0,0,0|2,0,0]=4 176 B7R0.16 CC(C)C(=O)C(O)=O HMDB0000019 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.16 OC(=O)C(=O)C(O)=O HMDB0031522 [0,2,0,0,0,0|0,0,2]=4 178 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,1,0,0|1,0,1]=4 179 B7R1.3 O=C1CCCCC1 HMDB0003315 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.3 O=C1CCCCN1 HMDB0011749 [0,1,0,1,0,0|2,0,0]=4 181 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.4 NC1CCSC1=O HMDB0002287 [0,1,0,1,0,0|2,0,0]=4