0 B5R0.1 C/C=C/C(C)=O HMDB0001184 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 CC(=C)CCO HMDB0030126 [0,0,0,0,0,0|0,1,2]=3 4 B5R0.1 CC(=O)CC=C HMDB0031606 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CC(=O)OC=C HMDB0031209 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CC(C)=CC=O HMDB0012157 [0,0,0,0,0,0|0,1,1]=2 7 B5R0.1 CC(C)=CCO HMDB0030124 [0,0,0,0,0,0|0,1,0]=1 8 B5R0.1 CC(C)=CCS HMDB0031529 [0,0,0,0,0,0|0,0,0]=0 9 B5R0.1 CC(C)CCN HMDB0031659 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.1 CC(C)CCO HMDB0006007 [0,0,0,0,0,0|0,1,2]=3 11 B5R0.1 CC(O)CCO HMDB0031320 [0,0,0,0,0,0|1,1,2]=4 12 B5R0.1 CCCC(O)=O HMDB0000039 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 CCNC(C)=O HMDB0031215 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.1 CCOC(C)=O HMDB0031217 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 CCOC(N)=O HMDB0031219 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.1 CCOC(O)=O HMDB0031232 [0,0,0,0,0,0|4,0,0]=4 17 B5R0.1 CCSC(C)=O HMDB0031190 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 CN(C)CCO HMDB0032231 [0,0,0,0,0,0|1,1,1]=3 19 B5R0.1 NCCC(O)=O HMDB0000056 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.1 OC(=O)CCI HMDB0031252 [0,0,0,0,0,0|3,0,1]=4 21 B5R0.1 OCCC(O)=O HMDB0000700 [0,0,0,0,0,0|2,1,1]=4 22 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|0,0,2]=3 23 B4R0.1 CC(=O)C=O HMDB0001167 [1,0,0,0,0,0|1,1,0]=3 24 B4R0.1 CC(=O)CN HMDB0002134 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 CC(=O)CO HMDB0006961 [1,0,0,0,0,0|1,1,0]=3 26 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|2,1,0]=4 28 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|0,1,1]=3 29 B4R0.1 CC(C)CO HMDB0006006 [1,0,0,0,0,0|0,1,1]=3 30 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|0,0,1]=2 31 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|1,1,1]=4 32 B4R0.1 CC(N)CN HMDB0013136 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 CC(O)CN HMDB0012136 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.1 CCC(C)=O HMDB0000474 [1,0,0,0,0,0|1,0,1]=3 36 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|1,0,2]=4 37 B4R0.1 CCC(C)O HMDB0011469 [1,0,0,0,0,0|1,0,2]=4 38 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|2,1,0]=4 39 B4R0.1 CNC(N)=N HMDB0001522 [1,0,0,0,0,0|3,0,0]=4 40 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,0,0,0,0,0|1,1,1]=4 43 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,0,0,0,0,0|1,1,1]=4 44 B4R0.1 C[C@H](O)CO HMDB0006213 [1,0,0,0,0,0|1,1,1]=4 45 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [1,0,0,0,0,0|3,0,0]=4 46 B4R0.1 NC(=O)C=C HMDB0004296 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.1 NCC(O)=O HMDB0000123 [1,0,0,0,0,0|3,0,0]=4 49 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.1 OC(=O)C=O HMDB0000119 [1,0,0,0,0,0|2,1,0]=4 51 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|3,0,0]=4 52 B4R0.1 OCC(O)=O HMDB0000115 [1,0,0,0,0,0|2,1,0]=4 53 B4R0.2 C/C=C/SO HMDB0031636 [1,0,0,0,0,0|1,1,0]=3 54 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|2,0,1]=4 55 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|1,0,2]=4 56 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|1,0,2]=4 57 B4R0.2 CCCCO HMDB0004327 [1,0,0,0,0,0|0,1,2]=4 58 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|0,0,2]=3 59 B4R0.2 CCNCC HMDB0041878 [1,0,0,0,0,0|2,0,1]=4 60 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|3,0,0]=4 61 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|2,0,1]=4 62 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|1,1,1]=4 63 B4R0.2 ClC/C=C/Cl HMDB0013592 [1,0,0,0,0,0|2,0,0]=3 64 B4R0.2 NCCC=O HMDB0001106 [1,0,0,0,0,0|2,0,1]=4 65 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|0,1,2]=4 66 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|1,1,1]=4 67 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|1,0,2]=4 68 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,1,0,0,0,0|1,0,1]=3 69 B6R0.1 CCCC(=O)CC HMDB0000753 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,0,0,0,0|3,0,0]=4 73 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,1,0,0,0,0|0,1,1]=3 76 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [0,1,0,0,0,0|0,1,1]=3 77 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,1,0,0,0,0|3,0,0]=4 79 B6R0.2 CC(C)SC(C)C HMDB0029579 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,1,0,0,0,0|1,0,1]=3 81 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,1,0,0,0,0|3,0,0]=4 82 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,0,0,0,0|2,0,0]=3 83 B6R0.3 CCC(=O)C(C)C HMDB0005846 [0,1,0,0,0,0|1,0,1]=3 84 B6R0.3 CCC(=O)C(O)=O HMDB0000005 [0,1,0,0,0,0|3,0,0]=4 85 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|2,0,1]=4 87 B6R0.3 N[C@@H](CS)C(O)=O HMDB0000574 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.3 N[C@H](CS)C(O)=O HMDB0003417 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.3 OC(=O)C(=O)CS HMDB0001368 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.3 OC(CS)C(O)=O HMDB0002127 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.3 OCC(=O)C(O)=O HMDB0001352 [0,1,0,0,0,0|2,1,0]=4 92 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [0,1,0,0,0,0|0,1,2]=4 93 B6R0.4 CC(C)CCC=O HMDB0001318 [0,1,0,0,0,0|0,1,2]=4 94 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,1,0,0,0,0|3,0,0]=4 95 B6R0.4 CCCCC(C)=O HMDB0005842 [0,1,0,0,0,0|2,0,1]=4 96 B6R0.4 CSCCC(C)=O HMDB0031316 [0,1,0,0,0,0|1,0,1]=3 97 B6R0.4 CSCCC(O)=O HMDB0001527 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.4 OC/C=C/C(O)=O HMDB0003381 [0,1,0,0,0,0|2,1,0]=4 99 B6R0.5 CCC[N+](C)(C)C HMDB0006509 [0,1,0,0,0,0|2,0,1]=4 100 B6R0.5 C[As+](C)(C)CCO HMDB0032683 [0,1,0,0,0,0|1,1,1]=4 101 B6R1.2 CC1=CC=CO1 HMDB0013749 [0,0,0,1,0,0|2,0,1]=4 102 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,1,0,0|3,0,0]=4 103 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|1,0,2]=4 104 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|1,0,2]=4 105 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,1,0,0|2,0,1]=4 106 B6R1.2 O=C1CCCN1 HMDB0002039 [0,0,0,1,0,0|3,0,0]=4 107 B6R1.2 O=C1CCCO1 HMDB0000549 [0,0,0,1,0,0|3,0,0]=4 108 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,1,0,0|3,0,0]=4 109 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,1,0,0|1,1,1]=4 110 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|1,0,1]=3 111 B3R0.1 C(=O)CCl HMDB0013860 [2,0,0,0,0,0|2,0,0]=4 112 B3R0.1 C/C=N/O HMDB0003656 [2,0,0,0,0,0|1,1,0]=4 113 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|0,1,1]=4 114 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|0,1,1]=4 115 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,1]=4 116 B3R0.1 CNC=O HMDB0001122 [2,0,0,0,0,0|1,1,0]=4 117 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|2,0,0]=4 118 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|2,0,0]=4 119 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|1,0,0]=3 120 B3R0.1 CSSC HMDB0005879 [2,0,0,0,0,0|2,0,0]=4 121 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|2,0,0]=4 122 B3R0.1 NCCS HMDB0002991 [2,0,0,0,0,0|1,0,1]=4 123 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,1,0]=3 124 B3R0.1 OCC=O HMDB0003344 [2,0,0,0,0,0|1,1,0]=4 125 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,0,0]=2 126 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|1,0,1]=4 127 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|0,1,0]=3 128 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|0,1,1]=4 129 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,0,1]=3 130 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,1,0]=4 131 B3R0.2 CC(O)=O HMDB0000042 [2,0,0,0,0,0|1,1,0]=4 132 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|1,0,0]=3 133 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|1,0,1]=4 134 B3R0.2 C[As](C)O HMDB0012216 [2,0,0,0,0,0|1,1,0]=4 135 B3R0.2 C[S+](C)C HMDB0012295 [2,0,0,0,0,0|1,0,0]=3 136 B3R0.2 C[Se+](C)C HMDB0042052 [2,0,0,0,0,0|1,0,0]=3 137 B3R0.2 ClC(Cl)=C HMDB0032554 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,1,0,0,0,0|0,0,1]=3 139 B5R0.3 CCC(=O)C=C HMDB0031607 [1,1,0,0,0,0|1,0,1]=4 140 B5R0.3 CCC(=O)CO HMDB0031507 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.3 CCC(=O)OC HMDB0030062 [1,1,0,0,0,0|1,0,1]=4 142 B5R0.3 CCC(=O)SC HMDB0031192 [1,1,0,0,0,0|1,0,1]=4 143 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|0,1,1]=4 144 B5R0.3 CCC(C)CN HMDB0032392 [1,1,0,0,0,0|0,0,2]=4 145 B5R0.3 CCC(C)CO HMDB0031527 [1,1,0,0,0,0|0,0,2]=4 146 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|0,1,1]=4 147 B5R0.3 CNC(=O)NC HMDB0029198 [1,1,0,0,0,0|2,0,0]=4 148 B5R0.3 COC(=O)OC HMDB0029580 [1,1,0,0,0,0|2,0,0]=4 149 B5R0.3 COC(C)OC HMDB0030061 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.3 OCC(=O)CO HMDB0001882 [1,1,0,0,0,0|1,1,0]=4 151 B5R0.4 C[N+](C)(C)C=C HMDB0031259 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,1,0,0,0,0|0,0,1]=3 153 B5R0.5 CC(=O)C(C)=O HMDB0003407 [1,1,0,0,0,0|1,0,0]=3 154 B5R0.5 CC(=O)C(O)=O HMDB0000243 [1,1,0,0,0,0|1,1,0]=4 155 B5R0.5 CC(C)C(O)=O HMDB0001873 [1,1,0,0,0,0|0,1,1]=4 156 B5R0.5 CC(S)C(C)S HMDB0031157 [1,1,0,0,0,0|1,0,1]=4 157 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,1,0,0,0,0|2,0,0]=4 158 B5R0.2 CC/C=C\C=O HMDB0031601 [1,1,0,0,0,0|0,1,1]=4 159 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|0,1,0]=3 160 B5R0.2 CCCCCS HMDB0032457 [1,1,0,0,0,0|0,0,2]=4 161 B5R0.2 CSCCC=O HMDB0031857 [1,1,0,0,0,0|1,0,1]=4 162 B5R0.2 CSCCSC HMDB0031708 [1,1,0,0,0,0|1,0,1]=4 163 B5R0.2 CSCSSC HMDB0031875 [1,1,0,0,0,0|2,0,0]=4 164 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,1,0,0,0,0|1,1,0]=4 165 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,2,0,0,0,0|1,0,1]=4 166 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,2,0,0,0,0|1,0,1]=4 167 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,2,0,0,0,0|1,0,1]=4 168 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|1,0,1]=4 169 B7R0.3 COC(=O)CCSC HMDB0034377 [0,2,0,0,0,0|1,0,1]=4 170 B7R0.5 CC/C=C(/C)C(O)=O HMDB0031560 [0,2,0,0,0,0|1,0,1]=4 171 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [0,2,0,0,0,0|2,0,0]=4 172 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|1,0,1]=4 173 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,2,0,0,0,0|2,0,0]=4 174 B7R0.9 CC(=O)CC(C)(C)S HMDB0031519 [0,2,0,0,0,0|1,0,1]=4 175 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,2,0,0,0,0|2,0,0]=4 176 B7R0.16 CC(C)C(=O)C(C)C HMDB0031429 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.4 CC(C)=CCOC=O HMDB0032490 [0,2,0,0,0,0|0,1,0]=3 178 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [0,2,0,0,0,0|2,0,0]=4 179 B7R0.4 CSSCCC(C)C HMDB0032408 [0,2,0,0,0,0|0,0,2]=4 180 B7R0.6 CC(C)/C=C\C(C)=O HMDB0031550 [0,2,0,0,0,0|2,0,0]=4 181 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,1,0,0|2,0,0]=4 182 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,1,0,0|0,0,2]=4 183 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,1,0,0|0,1,1]=4 184 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,1,0,1,0,0|1,0,1]=4 185 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,1,0,1,0,0|1,0,1]=4 186 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,1,0,0|1,0,1]=4