0 B5R0.1 CC(=C)CCO HMDB0030126 [0,0,0,0,0,0|0,1,2]=3 1 B5R0.1 CC(=O)CC=C HMDB0031606 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CC(C)=CC=O HMDB0012157 [0,0,0,0,0,0|0,1,3]=4 3 B5R0.1 CC(C)=CCO HMDB0030124 [0,0,0,0,0,0|0,1,2]=3 4 B5R0.1 CC(C)=CCS HMDB0031529 [0,0,0,0,0,0|0,0,2]=2 5 B5R0.1 CC(C)CCN HMDB0031659 [0,0,0,0,0,0|1,0,0]=1 6 B5R0.1 CC(C)CCO HMDB0006007 [0,0,0,0,0,0|0,1,0]=1 7 B5R0.1 CC(O)CCO HMDB0031320 [0,0,0,0,0,0|1,1,0]=2 8 B5R0.1 CCCC(O)=O HMDB0000039 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 CCNC(C)=O HMDB0031215 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.1 CCOC(C)=O HMDB0031217 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 CCSC(C)=O HMDB0031190 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 CN(C)CCO HMDB0032231 [0,0,0,0,0,0|1,1,0]=2 13 B5R0.1 NCCC(O)=O HMDB0000056 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 NCCS(O)=O HMDB0000965 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.1 OC(=O)CCI HMDB0031252 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 OCCC(O)=O HMDB0000700 [0,0,0,0,0,0|2,1,1]=4 17 B4R0.1 CC(=O)CN HMDB0002134 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 CC(=O)CO HMDB0006961 [1,0,0,0,0,0|1,1,1]=4 19 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|1,0,1]=3 20 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|0,1,1]=3 21 B4R0.1 CC(C)CO HMDB0006006 [1,0,0,0,0,0|0,1,0]=2 22 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|0,0,0]=1 23 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|1,1,0]=3 24 B4R0.1 CC(N)CN HMDB0013136 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 CC(O)CN HMDB0012136 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 CCC(C)=O HMDB0000474 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|1,0,0]=2 29 B4R0.1 CCC(C)O HMDB0011469 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|2,1,0]=4 31 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,0,0,0,0,0|1,1,1]=4 34 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,0,0,0,0,0|1,1,1]=4 35 B4R0.1 C[C@H](O)CO HMDB0006213 [1,0,0,0,0,0|1,1,0]=3 36 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|0,1,1]=3 37 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|1,0,0]=2 38 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|1,0,0]=2 39 B4R0.2 CCCCO HMDB0004327 [1,0,0,0,0,0|0,1,0]=2 40 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|0,0,0]=1 41 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|1,1,0]=3 42 B4R0.2 CCNCC HMDB0041878 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|1,1,1]=4 44 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|2,1,0]=4 45 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|2,0,0]=3 46 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|1,1,1]=4 48 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|1,1,0]=3 49 B4R0.2 CSCSC HMDB0031317 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 NCCC#N HMDB0004101 [1,0,0,0,0,0|2,0,1]=4 52 B4R0.2 NCCC=O HMDB0001106 [1,0,0,0,0,0|1,1,1]=4 53 B4R0.2 NCCCN HMDB0000002 [1,0,0,0,0,0|2,0,0]=3 54 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|0,1,2]=4 55 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|1,1,1]=4 56 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|1,0,0]=2 57 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,1,0,0,0,0|1,0,2]=4 58 B6R0.1 CCCC(=O)CC HMDB0000753 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.1 CCCC(O)C=C HMDB0031503 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|2,0,0]=3 65 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,1,0,0,0,0|0,1,1]=3 67 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,1,0,0,0,0|0,1,1]=3 68 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,1,0,0,0,0|1,1,1]=4 69 B6R0.2 CC(C)SC(C)C HMDB0029579 [0,1,0,0,0,0|2,0,0]=3 70 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,1,0,0,0,0|1,1,1]=4 71 B6R0.2 CC(O)CC(O)=O HMDB0000357 [0,1,0,0,0,0|1,1,1]=4 72 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,1,0,0,0,0|1,0,1]=3 73 B6R0.2 CN(C)CC(O)=O HMDB0000092 [0,1,0,0,0,0|1,1,1]=4 74 B6R0.2 C[C@@H](O)CC(O)=O HMDB0000011 [0,1,0,0,0,0|1,1,1]=4 75 B6R0.2 C[C@H](O)CC(O)=O HMDB0000442 [0,1,0,0,0,0|1,1,1]=4 76 B6R0.3 CCC(=O)C(C)C HMDB0005846 [0,1,0,0,0,0|1,0,1]=3 77 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,1,0,0,0,0|3,0,0]=4 78 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 N[C@@H](CS)C(O)=O HMDB0000574 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.3 N[C@H](CS)C(O)=O HMDB0003417 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.3 OC(CS)C(O)=O HMDB0002127 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [0,1,0,0,0,0|0,1,2]=4 83 B6R0.4 CC(C)CCC=O HMDB0001318 [0,1,0,0,0,0|0,1,0]=2 84 B6R0.4 CC(C)CN=C=S HMDB0032345 [0,1,0,0,0,0|0,0,2]=3 85 B6R0.4 CC(C)COC=O HMDB0031247 [0,1,0,0,0,0|0,1,1]=3 86 B6R0.4 CCCCC(C)=O HMDB0005842 [0,1,0,0,0,0|2,0,1]=4 87 B6R0.4 CSCCC(C)=O HMDB0031316 [0,1,0,0,0,0|1,0,1]=3 88 B6R0.4 CSCCC(O)=O HMDB0001527 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.5 CCC[N+](C)(C)C HMDB0006509 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.5 C[As+](C)(C)CCO HMDB0032683 [0,1,0,0,0,0|1,1,0]=3 91 B6R0.5 C[N+](C)(C)CC=O HMDB0001252 [0,1,0,0,0,0|1,1,1]=4 92 B6R0.5 OS(=O)(=O)CCS HMDB0003745 [0,1,0,0,0,0|3,0,0]=4 93 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|1,0,1]=3 94 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|1,0,0]=2 95 B6R1.2 CC1NCCS1 HMDB0031682 [0,0,0,1,0,0|3,0,0]=4 96 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,1,0,0|2,0,1]=4 97 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,1,0,0|1,1,1]=4 98 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|1,0,1]=3 99 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|0,1,1]=4 100 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|0,1,0]=3 101 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,0]=3 102 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|2,0,0]=4 103 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|2,0,0]=4 104 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|1,0,0]=3 105 B3R0.1 CSSC HMDB0005879 [2,0,0,0,0,0|2,0,0]=4 106 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|2,0,0]=4 107 B3R0.1 ClCCCl HMDB0029571 [2,0,0,0,0,0|2,0,0]=4 108 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|2,0,0]=4 109 B3R0.1 NCCO HMDB0000149 [2,0,0,0,0,0|1,1,0]=4 110 B3R0.1 NCCS HMDB0002991 [2,0,0,0,0,0|1,0,0]=3 111 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|1,1,0]=4 112 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,0,2]=4 113 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|1,0,0]=3 114 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|0,1,1]=4 115 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|0,1,0]=3 116 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,0,0]=2 117 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|1,0,1]=4 118 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|1,0,0]=3 119 B3R0.2 C[As](C)O HMDB0012216 [2,0,0,0,0,0|1,1,0]=4 120 B3R0.2 C[S+](C)C HMDB0012295 [2,0,0,0,0,0|1,0,0]=3 121 B3R0.2 C[Se+](C)C HMDB0042052 [2,0,0,0,0,0|1,0,0]=3 122 B5R0.3 CCC(=O)CO HMDB0031507 [1,1,0,0,0,0|1,0,1]=4 123 B5R0.3 CCC(=O)OC HMDB0030062 [1,1,0,0,0,0|1,0,1]=4 124 B5R0.3 CCC(=O)SC HMDB0031192 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|0,0,1]=3 126 B5R0.3 CCC(C)CN HMDB0032392 [1,1,0,0,0,0|0,0,0]=2 127 B5R0.3 CCC(C)CO HMDB0031527 [1,1,0,0,0,0|0,0,0]=2 128 B5R0.3 CCC(O)C=C HMDB0031605 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|0,0,1]=3 130 B5R0.3 COC(C)OC HMDB0030061 [1,1,0,0,0,0|1,0,0]=3 131 B5R0.3 OCC(O)CCl HMDB0031334 [1,1,0,0,0,0|1,1,0]=4 132 B5R0.3 OCC(O)CO HMDB0000131 [1,1,0,0,0,0|1,1,0]=4 133 B5R0.5 CC(C)C(O)=O HMDB0001873 [1,1,0,0,0,0|0,1,1]=4 134 B5R0.5 CC(O)C(C)O HMDB0003156 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.5 CC(S)C(C)S HMDB0031157 [1,1,0,0,0,0|1,0,0]=3 136 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|0,1,1]=4 137 B5R0.2 CCCCC=O HMDB0031206 [1,1,0,0,0,0|0,1,0]=3 138 B5R0.2 CCCCCC HMDB0029600 [1,1,0,0,0,0|1,0,0]=3 139 B5R0.2 CCCCCO HMDB0013036 [1,1,0,0,0,0|0,1,0]=3 140 B5R0.2 CCCCCS HMDB0032457 [1,1,0,0,0,0|0,0,0]=2 141 B5R0.2 CCCSSC HMDB0031872 [1,1,0,0,0,0|1,0,0]=3 142 B5R0.2 CCOCCO HMDB0031213 [1,1,0,0,0,0|0,1,0]=3 143 B5R0.2 CCSSCC HMDB0029572 [1,1,0,0,0,0|2,0,0]=4 144 B5R0.2 CSCCC=O HMDB0031857 [1,1,0,0,0,0|0,1,1]=4 145 B5R0.2 CSCCCO HMDB0031716 [1,1,0,0,0,0|0,1,0]=3 146 B5R0.2 CSCCSC HMDB0031708 [1,1,0,0,0,0|1,0,0]=3 147 B5R0.2 CSCSSC HMDB0031875 [1,1,0,0,0,0|2,0,0]=4 148 B5R0.2 NCCCC=O HMDB0001080 [1,1,0,0,0,0|0,1,1]=4 149 B5R0.2 NCCCCN HMDB0001414 [1,1,0,0,0,0|1,0,0]=3 150 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,2,0,0,0,0|0,1,1]=4 151 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,2,0,0,0,0|1,0,0]=3 152 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,2,0,0,0,0|1,0,1]=4 153 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|0,1,1]=4 154 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,2,0,0,0,0|0,1,1]=4 155 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,2,0,0,0,0|1,0,1]=4 156 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|0,1,1]=4 157 B7R0.3 CCCCC(C)CC HMDB0031583 [0,2,0,0,0,0|1,0,0]=3 158 B7R0.3 COC(=O)CCSC HMDB0034377 [0,2,0,0,0,0|1,0,1]=4 159 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [0,2,0,0,0,0|1,0,1]=4 160 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|1,0,1]=4 161 B7R0.5 NC(CCS)C(O)=O HMDB0000742 [0,2,0,0,0,0|1,0,1]=4 162 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,2,0,0,0,0|1,0,0]=3 163 B7R0.7 CCOC(C)OCC HMDB0031644 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.7 CCSC(C)CCO HMDB0032277 [0,2,0,0,0,0|0,1,0]=3 165 B7R0.10 OC[C@@H](O)[C@H](O)CO HMDB0004136 [0,2,0,0,0,0|1,1,0]=4 166 B7R0.10 OC[C@H](O)[C@H](O)CO HMDB0002994 [0,2,0,0,0,0|1,1,0]=4 167 B7R0.10 O[C@@H](CS)[C@@H](O)CS HMDB0013593 [0,2,0,0,0,0|1,0,0]=3 168 B7R0.11 CCCC(C)(C)CC HMDB0031418 [0,2,0,0,0,0|1,0,0]=3 169 B7R0.11 CCCC(C)(S)CO HMDB0032374 [0,2,0,0,0,0|1,0,0]=3 170 B7R0.9 CC(=O)CC(C)(C)O HMDB0031511 [0,2,0,0,0,0|0,1,1]=4 171 B7R0.9 CC(=O)CC(C)(C)S HMDB0031519 [0,2,0,0,0,0|0,1,1]=4 172 B7R0.9 CC(C)(O)CC(O)=O HMDB0000754 [0,2,0,0,0,0|0,1,1]=4 173 B7R0.9 CC(O)CC(C)(C)S HMDB0032375 [0,2,0,0,0,0|0,1,0]=3 174 B7R0.16 CC(C)C(=O)C(C)C HMDB0031429 [0,2,0,0,0,0|1,0,1]=4 175 B7R0.16 CC(C)C(O)C(O)=O HMDB0000407 [0,2,0,0,0,0|0,1,1]=4 176 B7R0.4 CC(C)CCN=C=S HMDB0032341 [0,2,0,0,0,0|0,0,1]=3 177 B7R0.4 CC(O)CCCCO HMDB0031490 [0,2,0,0,0,0|1,1,0]=4 178 B7R0.4 CC/C=C\CC(C)O HMDB0041320 [0,2,0,0,0,0|2,0,0]=4 179 B7R0.4 CCCCCC(C)O HMDB0033908 [0,2,0,0,0,0|2,0,0]=4 180 B7R0.4 CCCCCC(C)S HMDB0032303 [0,2,0,0,0,0|2,0,0]=4 181 B7R0.4 CCCNCC(C)C HMDB0031244 [0,2,0,0,0,0|1,0,0]=3 182 B7R0.4 CSSCCC(C)C HMDB0032408 [0,2,0,0,0,0|0,0,0]=2 183 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [0,2,0,0,0,0|0,1,0]=3 184 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [0,2,0,0,0,0|0,1,0]=3 185 B7R0.6 CC(C)COC(C)=O HMDB0031246 [0,2,0,0,0,0|0,1,1]=4 186 B7R0.6 CC(C)SSC(C)C HMDB0029578 [0,2,0,0,0,0|2,0,0]=4 187 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,1,0,0|1,0,1]=4 188 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,1,0,0|1,0,0]=3 189 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,1,0,0|0,1,0]=3 190 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,1,0,1,0,0|0,1,1]=4 191 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,1,0,0|1,1,0]=4 192 B7R1.2 CC1SSC(C)S1 HMDB0031470 [0,1,0,1,0,0|2,0,0]=4 193 B7R1.3 CC1CCCCN1 HMDB0032416 [0,1,0,1,0,0|1,0,0]=3 194 B7R1.3 NC1CCCCC1 HMDB0031404 [0,1,0,1,0,0|2,0,0]=4 195 B7R1.4 NC1CCSC1=O HMDB0002287 [0,1,0,1,0,0|1,0,1]=4