0 B5R0.3 CCC(=O)CO HMDB0031507 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.3 CCC(C)C=O HMDB0031526 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 CCC(C)CN HMDB0032392 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.3 CCC(C)CO HMDB0031527 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.3 CCC(O)C=C HMDB0031605 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.3 OCC(=O)CO HMDB0001882 [0,0,0,0,0,0|0,0,2]=2 7 B5R0.3 OCC(O)C=O HMDB0001051 [0,0,0,0,0,0|0,0,2]=2 8 B5R0.3 OCC(O)CCl HMDB0031334 [0,0,0,0,0,0|1,0,0]=1 9 B5R0.3 OCC(O)CO HMDB0000131 [0,0,0,0,0,0|0,0,0]=0 10 B4R0.1 CC(=O)CN HMDB0002134 [1,0,0,0,0,0|1,0,2]=4 11 B4R0.1 CC(=O)CO HMDB0006961 [1,0,0,0,0,0|0,0,2]=3 12 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|0,1,2]=4 13 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 CC(C)CO HMDB0006006 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|1,1,0]=3 17 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 CC(N)CN HMDB0013136 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CC(O)CN HMDB0012136 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|0,2,0]=3 21 B4R0.1 CCC(C)=O HMDB0000474 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 CCC(C)O HMDB0011469 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,0,0,0,0,0|0,0,2]=3 25 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,0,0,0,0,0|0,0,2]=3 26 B4R0.1 C[C@H](O)CO HMDB0006213 [1,0,0,0,0,0|0,0,0]=1 27 B4R0.1 NCC(O)=O HMDB0000123 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 OCC(O)=O HMDB0000115 [1,0,0,0,0,0|0,0,2]=3 30 B4R0.1 O[S](O)C#N HMDB0012916 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|1,0,2]=4 32 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.2 CCCCO HMDB0004327 [1,0,0,0,0,0|1,0,0]=2 35 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|1,1,0]=3 36 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 CCNCC HMDB0041878 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.2 NCCC#N HMDB0004101 [1,0,0,0,0,0|2,0,1]=4 41 B4R0.2 NCCC=O HMDB0001106 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.2 NCCCN HMDB0000002 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|1,0,1]=3 44 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|0,0,2]=3 45 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|0,2,0]=3 46 B6R0.1 CCCC(O)C=C HMDB0031503 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|3,0,0]=4 49 B6R0.1 OC(CC#N)C=C HMDB0031339 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 CC(CN)C(O)=O HMDB0003911 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.3 CCC(O)C(O)=O HMDB0000008 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.3 CC[C@@H](N)C(O)=O HMDB0000650 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.3 CC[C@H](N)C(O)=O HMDB0000452 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.3 C[C@@H](CN)C(O)=O HMDB0002166 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.3 C[C@@H](CO)C(O)=O HMDB0000023 [0,1,0,0,0,0|1,0,1]=3 59 B6R0.3 C[C@H](CN)C(O)=O HMDB0002299 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.3 C[C@H](CO)C(O)=O HMDB0000336 [0,1,0,0,0,0|1,0,1]=3 61 B6R0.3 NC[C@H](N)C(O)=O HMDB0002006 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 N[C@@H](CO)C(O)=O HMDB0000187 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.3 N[C@@H](CS)C(O)=O HMDB0000574 [0,1,0,0,0,0|1,1,1]=4 64 B6R0.3 N[C@@H](C[SeH])C(O)=O HMDB0003288 [0,1,0,0,0,0|1,1,1]=4 65 B6R0.3 N[C@H](CO)C(O)=O HMDB0003406 [0,1,0,0,0,0|1,0,1]=3 66 B6R0.3 N[C@H](CS)C(O)=O HMDB0003417 [0,1,0,0,0,0|1,1,1]=4 67 B6R0.3 OC(C=O)C(O)=O HMDB0006938 [0,1,0,0,0,0|0,0,3]=4 68 B6R0.3 OC(CS)C(O)=O HMDB0002127 [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|0,0,3]=4 70 B6R0.3 OCC(O)C(O)=O HMDB0031818 [0,1,0,0,0,0|0,0,1]=2 71 B6R0.3 OC[C@@H](O)C(O)=O HMDB0000139 [0,1,0,0,0,0|0,0,1]=2 72 B6R0.3 OC[C@H](O)C(O)=O HMDB0006372 [0,1,0,0,0,0|0,0,1]=2 73 B6R0.9 CCC(CC)C=O HMDB0031220 [0,1,0,0,0,0|2,0,1]=4 74 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|3,0,0]=4 75 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,1,0,0|1,0,2]=4 76 B3R0.1 C/C=N/O HMDB0003656 [2,0,0,0,0,0|1,0,1]=4 77 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|0,0,2]=4 78 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|0,0,0]=2 79 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|2,0,0]=4 81 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|1,1,0]=4 82 B3R0.1 ClCCCl HMDB0029571 [2,0,0,0,0,0|2,0,0]=4 83 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|2,0,0]=4 84 B3R0.1 NCCO HMDB0000149 [2,0,0,0,0,0|1,0,0]=3 85 B3R0.1 NCCS HMDB0002991 [2,0,0,0,0,0|1,1,0]=4 86 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,2]=4 87 B3R0.1 OCC=O HMDB0003344 [2,0,0,0,0,0|0,0,2]=4 88 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|0,0,0]=2 89 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|0,2,0]=4 90 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|0,0,2]=4 91 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|0,0,0]=2 92 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,1,0]=3 93 B3R0.2 CC(O)=O HMDB0000042 [2,0,0,0,0,0|0,0,2]=4 94 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|0,2,0]=4 95 B3R0.2 C[As](C)O HMDB0012216 [2,0,0,0,0,0|1,0,0]=3 96 B3R0.2 C[As](O)O HMDB0012259 [2,0,0,0,0,0|1,0,0]=3 97 B3R0.2 C[S+](C)C HMDB0012295 [2,0,0,0,0,0|2,0,0]=4 98 B3R0.2 C[Se+](C)C HMDB0042052 [2,0,0,0,0,0|2,0,0]=4 99 B3R0.2 OC(O)=O HMDB0003538 [2,0,0,0,0,0|0,0,2]=4 100 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|1,0,1]=4 102 B5R0.1 CC(C)CCN HMDB0031659 [1,1,0,0,0,0|2,0,0]=4 103 B5R0.1 CC(C)CCO HMDB0006007 [1,1,0,0,0,0|1,0,0]=3 104 B5R0.1 CC(O)CCO HMDB0031320 [1,1,0,0,0,0|0,0,0]=2 105 B5R0.1 CN(C)CCO HMDB0032231 [1,1,0,0,0,0|2,0,0]=4 106 B5R0.1 COCC(O)=O HMDB0041929 [1,1,0,0,0,0|0,0,2]=4 107 B5R0.1 OCCC(O)=O HMDB0000700 [1,1,0,0,0,0|0,0,2]=4 108 B5R0.4 OCC(Cl)(Cl)Cl HMDB0041796 [1,1,0,0,0,0|2,0,0]=4 109 B5R0.5 CC(C)C(O)=O HMDB0001873 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.5 CC(O)C(C)O HMDB0003156 [1,1,0,0,0,0|0,0,0]=2 111 B5R0.5 CC(S)C(C)S HMDB0031157 [1,1,0,0,0,0|0,2,0]=4 112 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,1,0,0,0,0|0,1,1]=4 113 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [1,1,0,0,0,0|0,0,1]=3 115 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [1,1,0,0,0,0|1,0,1]=4 116 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [1,1,0,0,0,0|0,0,1]=3 117 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|1,0,1]=4 118 B5R0.2 CCCCC=O HMDB0031206 [1,1,0,0,0,0|1,0,1]=4 119 B5R0.2 CCCCCC HMDB0029600 [1,1,0,0,0,0|2,0,0]=4 120 B5R0.2 CCCCCO HMDB0013036 [1,1,0,0,0,0|1,0,0]=3 121 B5R0.2 CCCCCS HMDB0032457 [1,1,0,0,0,0|1,1,0]=4 122 B5R0.2 CCOCCO HMDB0031213 [1,1,0,0,0,0|1,0,0]=3 123 B5R0.2 CSCCCO HMDB0031716 [1,1,0,0,0,0|0,1,0]=3 124 B5R0.2 NCCCC=O HMDB0001080 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.2 NCCCCN HMDB0001414 [1,1,0,0,0,0|2,0,0]=4 126 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,2,0,0,0,0|1,0,0]=3 127 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.2 CCC(O)CC(O)=O HMDB0000531 [0,2,0,0,0,0|1,0,0]=3 129 B7R0.2 OCC(O)CC(O)=O HMDB0000337 [0,2,0,0,0,0|0,0,0]=2 130 B7R0.5 CCCC(O)C(O)=O HMDB0001863 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.5 N[C@@H](CCO)C(O)=O HMDB0000719 [0,2,0,0,0,0|1,0,1]=4 132 B7R0.5 OCCC(O)C(O)=O HMDB0000360 [0,2,0,0,0,0|0,0,1]=3 133 B7R0.7 CCSC(C)CCO HMDB0032277 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.10 OC[C@@H](O)[C@H](O)CO HMDB0004136 [0,2,0,0,0,0|0,0,0]=2 135 B7R0.10 OC[C@H](O)C(=O)CO HMDB0006293 [0,2,0,0,0,0|0,0,0]=2 136 B7R0.10 OC[C@H](O)[C@H](O)CO HMDB0002994 [0,2,0,0,0,0|0,0,0]=2 137 B7R0.10 O[C@@H](CS)[C@@H](O)CS HMDB0013593 [0,2,0,0,0,0|0,1,0]=3 138 B7R0.11 CCCC(C)(S)CO HMDB0032374 [0,2,0,0,0,0|1,1,0]=4 139 B7R0.13 CC(O)(CO)C(O)=O HMDB0002601 [0,2,0,0,0,0|0,0,1]=3 140 B7R0.13 CCC(C)(O)C(O)=O HMDB0001987 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.15 CCC(CC)C(O)=O HMDB0031221 [0,2,0,0,0,0|2,0,0]=4 142 B7R0.15 CCC(CO)C(O)=O HMDB0000396 [0,2,0,0,0,0|1,0,0]=3 143 B7R0.16 CC(C)C(O)C(O)=O HMDB0000407 [0,2,0,0,0,0|1,0,1]=4 144 B7R0.16 CC(O)C(C)C(O)=O HMDB0000354 [0,2,0,0,0,0|1,0,1]=4 145 B7R0.16 C[C@@H](O)[C@@H](C)C(O)=O HMDB0000410 [0,2,0,0,0,0|1,0,1]=4 146 B7R0.16 C[C@@H](O)[C@@H](O)C(O)=O HMDB0000498 [0,2,0,0,0,0|0,0,1]=3 147 B7R0.16 C[C@@H](O)[C@H](C)C(O)=O HMDB0000351 [0,2,0,0,0,0|1,0,1]=4 148 B7R0.16 C[C@@H](O)[C@H](C)C(O)=O HMDB0000642 [0,2,0,0,0,0|1,0,1]=4 149 B7R0.16 C[C@@H](O)[C@H](O)C(O)=O HMDB0002453 [0,2,0,0,0,0|0,0,1]=3 150 B7R0.16 C[C@H](O)[C@H](N)C(O)=O HMDB0004041 [0,2,0,0,0,0|1,0,1]=4 151 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,1,0,0|2,0,0]=4 152 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,1,0,0|2,0,0]=4 153 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,1,0,0|1,0,0]=3 154 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,1,0,1,0,0|1,0,1]=4 155 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,1,0,0|2,0,0]=4