0 B4R0.1 CC(=C)C=C HMDB0032344 [0,0,0,0,0,0|1,0,3]=4 1 B4R0.1 CC(=O)CS HMDB0030025 [0,0,0,0,0,0|1,0,2]=3 2 B4R0.1 CC(=O)OO HMDB0031608 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 CC(C)C=O HMDB0031243 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.1 CC(C)CN HMDB0034198 [0,0,0,0,0,0|2,0,0]=2 5 B4R0.1 CC(C)CS HMDB0031245 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 CC(Cl)CO HMDB0031335 [0,0,0,0,0,0|2,0,0]=2 7 B4R0.1 CC(O)CO HMDB0001881 [0,0,0,0,0,0|1,0,0]=1 8 B4R0.1 CC(S)CS HMDB0031631 [0,0,0,0,0,0|1,1,0]=2 9 B4R0.1 CCC(C)N HMDB0032179 [0,0,0,0,0,0|1,0,0]=1 10 B4R0.1 CCC(O)=O HMDB0000237 [0,0,0,0,0,0|1,0,1]=2 11 B4R0.1 CN(C)N=O HMDB0031419 [0,0,0,0,0,0|4,0,0]=4 12 B4R0.1 CNC(S)=S HMDB0039221 [0,0,0,0,0,0|2,1,1]=4 13 B4R0.1 COC(C)=O HMDB0031523 [0,0,0,0,0,0|1,0,2]=3 14 B4R0.1 CSC(C)=O HMDB0031189 [0,0,0,0,0,0|1,0,2]=3 15 B4R0.1 CSC(C)C HMDB0040576 [0,0,0,0,0,0|2,0,0]=2 16 B4R0.1 CSS(C)=O HMDB0032739 [0,0,0,0,0,0|2,0,1]=3 17 B4R0.1 OC(=O)C=C HMDB0031647 [0,0,0,0,0,0|1,0,3]=4 18 B4R0.1 OC(=O)CCl HMDB0031331 [0,0,0,0,0,0|2,0,1]=3 19 B3R0.1 C/C=C/S HMDB0040345 [1,0,0,0,0,0|0,1,2]=4 20 B3R0.1 CCCN HMDB0034006 [1,0,0,0,0,0|1,0,0]=2 21 B3R0.1 CCCS HMDB0034238 [1,0,0,0,0,0|0,1,0]=2 22 B3R0.1 CCSC HMDB0031238 [1,0,0,0,0,0|1,0,0]=2 23 B3R0.1 CN=C=S HMDB0034106 [1,0,0,0,0,0|1,1,1]=4 24 B3R0.1 COCCl HMDB0031332 [1,0,0,0,0,0|2,0,0]=3 25 B3R0.1 COOC HMDB0031430 [1,0,0,0,0,0|2,0,0]=3 26 B3R0.1 CSCS HMDB0032428 [1,0,0,0,0,0|1,1,0]=3 27 B3R0.1 CS[Se]C HMDB0030879 [1,0,0,0,0,0|2,0,0]=3 28 B3R0.1 C[Se][Se]C HMDB0033208 [1,0,0,0,0,0|2,0,0]=3 29 B3R0.1 ClCCCl HMDB0029571 [1,0,0,0,0,0|2,0,0]=3 30 B3R0.1 NCCN HMDB0031225 [1,0,0,0,0,0|2,0,0]=3 31 B3R0.1 OCC=C HMDB0031652 [1,0,0,0,0,0|0,0,2]=3 32 B3R0.1 OCCO HMDB0032262 [1,0,0,0,0,0|1,0,0]=2 33 B3R0.1 SCC=C HMDB0031635 [1,0,0,0,0,0|0,1,2]=4 34 B3R0.1 SCCS HMDB0031707 [1,0,0,0,0,0|1,1,0]=3 35 B3R0.2 CC(C)S HMDB0031634 [1,0,0,0,0,0|0,1,0]=2 36 B3R0.2 CC(N)=O HMDB0031645 [1,0,0,0,0,0|1,0,2]=4 37 B3R0.2 CC(S)=O HMDB0031188 [1,0,0,0,0,0|1,0,2]=4 38 B3R0.2 CC(S)S HMDB0032253 [1,0,0,0,0,0|1,1,0]=3 39 B3R0.2 CN(C)C HMDB0000906 [1,0,0,0,0,0|2,0,0]=3 40 B3R0.2 ClC(Cl)Cl HMDB0029596 [1,0,0,0,0,0|3,0,0]=4 41 B3R0.2 OB(O)O HMDB0035731 [1,0,0,0,0,0|3,0,0]=4 42 B3R0.2 OS(O)=O HMDB0034829 [1,0,0,0,0,0|3,0,0]=4 43 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,1,0,0,0,0|1,0,2]=4 44 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,1,0,0,0,0|1,0,2]=4 45 B5R0.1 CC(=C)CCO HMDB0030126 [0,1,0,0,0,0|1,0,1]=3 46 B5R0.1 CC(=O)CC=C HMDB0031606 [0,1,0,0,0,0|0,0,3]=4 47 B5R0.1 CC(=O)CCS HMDB0041015 [0,1,0,0,0,0|0,0,2]=3 48 B5R0.1 CC(C)=CCO HMDB0030124 [0,1,0,0,0,0|1,0,2]=4 49 B5R0.1 CC(C)=CCS HMDB0031529 [0,1,0,0,0,0|1,0,2]=4 50 B5R0.1 CC(C)CC=O HMDB0006478 [0,1,0,0,0,0|1,0,1]=3 51 B5R0.1 CC(C)CCN HMDB0031659 [0,1,0,0,0,0|1,0,0]=2 52 B5R0.1 CC(C)CCS HMDB0033902 [0,1,0,0,0,0|1,0,0]=2 53 B5R0.1 CC(C)OC=O HMDB0040579 [0,1,0,0,0,0|2,0,1]=4 54 B5R0.1 CC(O)CCO HMDB0031320 [0,1,0,0,0,0|0,0,0]=1 55 B5R0.1 CC(O)CCS HMDB0041475 [0,1,0,0,0,0|0,0,0]=1 56 B5R0.1 CC(S)CCS HMDB0033552 [0,1,0,0,0,0|0,1,0]=2 57 B5R0.1 CCCC(C)=O HMDB0034235 [0,1,0,0,0,0|0,0,2]=3 58 B5R0.1 CCCC(C)O HMDB0031599 [0,1,0,0,0,0|0,0,0]=1 59 B5R0.1 CCCC(C)S HMDB0041010 [0,1,0,0,0,0|0,1,0]=2 60 B5R0.1 CCCC(N)=O HMDB0033870 [0,1,0,0,0,0|1,0,2]=4 61 B5R0.1 CCCC(O)=O HMDB0000039 [0,1,0,0,0,0|1,0,1]=3 62 B5R0.1 CCNC(C)=O HMDB0031215 [0,1,0,0,0,0|0,0,2]=3 63 B5R0.1 CCOC(C)=O HMDB0031217 [0,1,0,0,0,0|0,0,2]=3 64 B5R0.1 CCOC(N)=O HMDB0031219 [0,1,0,0,0,0|1,0,2]=4 65 B5R0.1 CCOC(O)=O HMDB0031232 [0,1,0,0,0,0|1,0,1]=3 66 B5R0.1 CCSC(C)=O HMDB0031190 [0,1,0,0,0,0|0,0,2]=3 67 B5R0.1 CN(C)CCO HMDB0032231 [0,1,0,0,0,0|2,0,0]=3 68 B5R0.1 CSCC(C)=O HMDB0040170 [0,1,0,0,0,0|0,0,2]=3 69 B5R0.1 OC(=O)CCI HMDB0031252 [0,1,0,0,0,0|1,0,1]=3 70 B5R0.1 OC(=O)CCS HMDB0041604 [0,1,0,0,0,0|1,0,1]=3 71 B5R0.3 BrCC(=O)CI HMDB0040190 [0,1,0,0,0,0|1,0,2]=4 72 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,1,0,0,0,0|0,0,3]=4 73 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,1,0,0,0,0|0,0,2]=3 74 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,1,0,0,0,0|0,1,1]=3 75 B5R0.3 CCC(=O)C=C HMDB0031607 [0,1,0,0,0,0|0,0,3]=4 76 B5R0.3 CCC(=O)CO HMDB0031507 [0,1,0,0,0,0|0,0,2]=3 77 B5R0.3 CCC(=O)OC HMDB0030062 [0,1,0,0,0,0|0,0,2]=3 78 B5R0.3 CCC(=O)SC HMDB0031192 [0,1,0,0,0,0|0,0,2]=3 79 B5R0.3 CCC(C)C=O HMDB0031526 [0,1,0,0,0,0|0,0,1]=2 80 B5R0.3 CCC(C)CN HMDB0032392 [0,1,0,0,0,0|1,0,0]=2 81 B5R0.3 CCC(C)CO HMDB0031527 [0,1,0,0,0,0|0,0,0]=1 82 B5R0.3 CCC(C)CS HMDB0035418 [0,1,0,0,0,0|0,1,0]=2 83 B5R0.3 CCC(O)C=C HMDB0031605 [0,1,0,0,0,0|0,0,1]=2 84 B5R0.3 CCC(S)CS HMDB0041492 [0,1,0,0,0,0|0,1,0]=2 85 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,1,0,0,0,0|0,0,1]=2 86 B5R0.3 COC(=O)OC HMDB0029580 [0,1,0,0,0,0|1,0,2]=4 87 B5R0.3 COC(C)OC HMDB0030061 [0,1,0,0,0,0|1,0,0]=2 88 B5R0.3 OC(C=O)C=O HMDB0040261 [0,1,0,0,0,0|1,0,2]=4 89 B5R0.3 OCC(O)CCl HMDB0031334 [0,1,0,0,0,0|1,0,0]=2 90 B5R0.4 CC(C)(O)C=C HMDB0033854 [0,1,0,0,0,0|0,0,2]=3 91 B5R0.4 CCC(C)(C)O HMDB0033772 [0,1,0,0,0,0|0,0,0]=1 92 B5R0.4 CSS(C)(=O)=O HMDB0031832 [0,1,0,0,0,0|2,0,1]=4 93 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,1,0,0,0,0|0,0,3]=4 94 B5R0.5 CC(=O)C(Br)Br HMDB0040188 [0,1,0,0,0,0|1,0,2]=4 95 B5R0.5 CC(C)C(C)O HMDB0033777 [0,1,0,0,0,0|0,0,0]=1 96 B5R0.5 CC(C)C(C)S HMDB0036180 [0,1,0,0,0,0|0,1,0]=2 97 B5R0.5 CC(O)C(C)=C HMDB0039779 [0,1,0,0,0,0|0,0,1]=2 98 B5R0.5 CC(O)C(C)S HMDB0040185 [0,1,0,0,0,0|0,0,0]=1 99 B5R0.5 CC(S)C(C)=O HMDB0031982 [0,1,0,0,0,0|0,0,2]=3 100 B5R0.5 CC(S)C(C)S HMDB0031157 [0,1,0,0,0,0|0,1,0]=2 101 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,1,0,0,0,0|1,0,1]=3 102 B5R0.5 C[C@@H](O)[C@@H](C)O HMDB0033007 [0,1,0,0,0,0|0,0,0]=1 103 B5R1.3 ClCC1CO1 HMDB0034232 [0,0,0,1,0,0|1,0,0]=2 104 B5R1.4 C[C@H]1S[C@H]1C HMDB0039807 [0,0,0,1,0,0|0,1,0]=2 105 B5R1.5 CC1(C)CO1 HMDB0034431 [0,0,0,1,0,0|2,0,0]=3 106 B2R0.1 CCC HMDB0031630 [2,0,0,0,0,0|0,0,0]=2 107 B2R0.1 CCO HMDB0000108 [2,0,0,0,0,0|0,0,0]=2 108 B2R0.1 C[Se]C HMDB0033212 [2,0,0,0,0,0|1,0,0]=3 109 B2R0.1 ClCCl HMDB0031548 [2,0,0,0,0,0|2,0,0]=4 110 B2R0.1 OB=O HMDB0034769 [2,0,0,0,0,0|2,0,0]=4 111 B2R0.1 SCS HMDB0040184 [2,0,0,0,0,0|1,1,0]=4 112 B4R0.2 C/C=C/SO HMDB0031636 [1,1,0,0,0,0|0,0,2]=4 113 B4R0.2 C/C=C\CO HMDB0033858 [1,1,0,0,0,0|0,0,1]=3 114 B4R0.2 CCC=S=O HMDB0040346 [1,1,0,0,0,0|0,0,2]=4 115 B4R0.2 CCCCC HMDB0029603 [1,1,0,0,0,0|0,0,0]=2 116 B4R0.2 CCCCN HMDB0031321 [1,1,0,0,0,0|0,0,0]=2 117 B4R0.2 CCCCS HMDB0031322 [1,1,0,0,0,0|0,0,0]=2 118 B4R0.2 CCCSO HMDB0030299 [1,1,0,0,0,0|0,0,0]=2 119 B4R0.2 CCOC=O HMDB0031229 [1,1,0,0,0,0|0,0,2]=4 120 B4R0.2 CCON=O HMDB0031239 [1,1,0,0,0,0|1,0,1]=4 121 B4R0.2 CCSCC HMDB0031666 [1,1,0,0,0,0|0,0,0]=2 122 B4R0.2 CCSSC HMDB0032912 [1,1,0,0,0,0|1,0,0]=3 123 B4R0.2 CSCC=C HMDB0031653 [1,1,0,0,0,0|0,0,2]=4 124 B4R0.2 CSCC=O HMDB0031718 [1,1,0,0,0,0|0,0,2]=4 125 B4R0.2 CSCCO HMDB0032425 [1,1,0,0,0,0|0,0,0]=2 126 B4R0.2 CSCSC HMDB0031317 [1,1,0,0,0,0|1,0,0]=3 127 B4R0.2 CS[Se]SC HMDB0030876 [1,1,0,0,0,0|2,0,0]=4 128 B4R0.2 C[Se]CC=C HMDB0030878 [1,1,0,0,0,0|0,0,2]=4 129 B4R0.2 OCCC=C HMDB0031324 [1,1,0,0,0,0|0,0,1]=3 130 B4R0.2 SCCCS HMDB0031632 [1,1,0,0,0,0|0,1,0]=3 131 B4R0.3 CC(C)(C)O HMDB0031456 [1,1,0,0,0,0|0,0,0]=2 132 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,2,0,0,0,0|0,0,2]=4 133 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,2,0,0,0,0|0,0,2]=4 134 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [0,2,0,0,0,0|0,0,2]=4 135 B6R0.1 CCC(=O)CSC HMDB0037193 [0,2,0,0,0,0|0,0,2]=4 136 B6R0.1 CCC(C)CCO HMDB0033676 [0,2,0,0,0,0|0,0,0]=2 137 B6R0.1 CCCC(=O)OC HMDB0033890 [0,2,0,0,0,0|0,0,2]=4 138 B6R0.1 CCCC(=O)SC HMDB0031191 [0,2,0,0,0,0|0,0,2]=4 139 B6R0.1 CCCC(C)C=O HMDB0031578 [0,2,0,0,0,0|0,0,1]=3 140 B6R0.1 CCCC(O)C=C HMDB0031503 [0,2,0,0,0,0|0,0,1]=3 141 B6R0.1 CCCC(O)CC HMDB0031493 [0,2,0,0,0,0|0,0,0]=2 142 B6R0.1 CCOC(=O)CC HMDB0030058 [0,2,0,0,0,0|0,0,2]=4 143 B6R0.1 CCOC(C)CC HMDB0031326 [0,2,0,0,0,0|0,0,0]=2 144 B6R0.1 COC(=O)CSC HMDB0035646 [0,2,0,0,0,0|0,0,2]=4 145 B6R0.1 CSC(C)CC=O HMDB0041491 [0,2,0,0,0,0|0,1,1]=4 146 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,2,0,0,0,0|1,0,1]=4 147 B6R0.1 OC(CC#N)C=C HMDB0031339 [0,2,0,0,0,0|0,0,2]=4 148 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,2,0,0,0,0|0,0,2]=4 149 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,2,0,0,0,0|0,0,2]=4 150 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,2,0,0,0,0|1,0,1]=4 151 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,2,0,0,0,0|0,0,2]=4 152 B6R0.2 CC(C)SC(C)C HMDB0029579 [0,2,0,0,0,0|1,0,0]=3 153 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,2,0,0,0,0|1,0,1]=4 154 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,2,0,0,0,0|0,1,0]=3 155 B6R0.2 CC(S)SC(C)S HMDB0040239 [0,2,0,0,0,0|0,1,0]=3 156 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,2,0,0,0,0|0,0,2]=4 157 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,2,0,0,0,0|0,0,2]=4 158 B6R0.3 CC(C)C(S)CO HMDB0039781 [0,2,0,0,0,0|0,1,0]=3 159 B6R0.3 CC(O)C(O)CO HMDB0034778 [0,2,0,0,0,0|0,0,0]=2 160 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,2,0,0,0,0|0,0,2]=4 161 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,2,0,0,0,0|0,0,2]=4 162 B6R0.3 CCC(=O)C(C)S HMDB0035171 [0,2,0,0,0,0|0,1,0]=3 163 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,2,0,0,0,0|0,0,0]=2 164 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,2,0,0,0,0|0,0,0]=2 165 B6R0.3 CCC(O)C(C)=O HMDB0031516 [0,2,0,0,0,0|0,0,0]=2 166 B6R0.3 CCC(S)C(C)=O HMDB0034896 [0,2,0,0,0,0|0,1,0]=3 167 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,2,0,0,0,0|0,0,0]=2 168 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,2,0,0,0,0|0,0,2]=4 169 B6R0.3 CSC(C)C(C)=O HMDB0041558 [0,2,0,0,0,0|0,0,2]=4 170 B6R0.3 OCC(O)C(O)=O HMDB0031818 [0,2,0,0,0,0|1,0,1]=4 171 B6R0.4 CC(=O)OCCN HMDB0038394 [0,2,0,0,0,0|0,0,2]=4 172 B6R0.4 CC(C)CN=C=S HMDB0032345 [0,2,0,0,0,0|1,0,1]=4 173 B6R0.4 CC(C)COC=O HMDB0031247 [0,2,0,0,0,0|1,0,1]=4 174 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,2,0,0,0,0|1,0,1]=4 175 B6R0.4 CCCCC(O)=O HMDB0000892 [0,2,0,0,0,0|1,0,1]=4 176 B6R0.4 CCCOC(C)=O HMDB0034237 [0,2,0,0,0,0|0,0,2]=4 177 B6R0.4 CCCSC(C)=O HMDB0033856 [0,2,0,0,0,0|0,0,2]=4 178 B6R0.4 CCOCC(O)=O HMDB0031212 [0,2,0,0,0,0|1,0,1]=4 179 B6R0.4 CCSSC(C)C HMDB0033054 [0,2,0,0,0,0|1,0,0]=3 180 B6R0.4 CSCCC(C)=O HMDB0031316 [0,2,0,0,0,0|0,0,2]=4 181 B6R0.4 CSCCC(C)O HMDB0041476 [0,2,0,0,0,0|0,0,0]=2 182 B6R0.4 CSCCC(O)=O HMDB0001527 [0,2,0,0,0,0|1,0,1]=4 183 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,2,0,0,0,0|1,0,1]=4 184 B6R0.4 OC(=O)CCC=O HMDB0001259 [0,2,0,0,0,0|1,0,1]=4 185 B6R0.5 CC(C)(S)CCO HMDB0036149 [0,2,0,0,0,0|0,1,0]=3 186 B6R0.5 CCOS(O)(=O)=O HMDB0031233 [0,2,0,0,0,0|2,0,0]=4 187 B6R0.5 C[As+](C)(C)CCO HMDB0032683 [0,2,0,0,0,0|2,0,0]=4 188 B6R0.5 C[N+](C)(C)CCO HMDB0000097 [0,2,0,0,0,0|2,0,0]=4 189 B6R0.8 CC(C)(OO)OO HMDB0034260 [0,2,0,0,0,0|2,0,0]=4 190 B6R0.9 CCC(CC)C=O HMDB0031220 [0,2,0,0,0,0|0,0,1]=3 191 B6R0.9 CCN(CC)CC HMDB0032539 [0,2,0,0,0,0|2,0,0]=4 192 B4R1.2 CC1CO1 HMDB0031558 [1,0,0,1,0,0|0,0,0]=2 193 B4R1.2 CC1CO1 HMDB0032263 [1,0,0,1,0,0|0,0,0]=2 194 B6R1.2 CC1=CCCS1 HMDB0033565 [0,1,0,1,0,0|0,1,1]=4 195 B6R1.2 CC1=COCC1 HMDB0040584 [0,1,0,1,0,0|0,0,1]=3 196 B6R1.2 CC1=NCCS1 HMDB0029555 [0,1,0,1,0,0|0,1,1]=4 197 B6R1.2 CC1CC=CS1 HMDB0033564 [0,1,0,1,0,0|0,1,1]=4 198 B6R1.2 CC1CCC=C1 HMDB0031544 [0,1,0,1,0,0|1,0,0]=3 199 B6R1.2 CC1CCCC1 HMDB0031542 [0,1,0,1,0,0|1,0,0]=3 200 B6R1.2 CC1CNC=C1 HMDB0033529 [0,1,0,1,0,0|1,0,1]=4 201 B6R1.2 CC1COC=C1 HMDB0037788 [0,1,0,1,0,0|0,0,2]=4 202 B6R1.2 CC1NCCS1 HMDB0031682 [0,1,0,1,0,0|0,1,0]=3 203 B6R1.2 CC1SCCS1 HMDB0036179 [0,1,0,1,0,0|0,1,0]=3 204 B6R1.2 O=C1CCCC1 HMDB0031407 [0,1,0,1,0,0|0,0,2]=4 205 B6R1.2 O=C1CCCS1 HMDB0031253 [0,1,0,1,0,0|0,0,2]=4 206 B6R1.2 O=C1CCON1 HMDB0039426 [0,1,0,1,0,0|1,0,1]=4 207 B6R1.2 O=C1CCSC1 HMDB0031242 [0,1,0,1,0,0|0,0,2]=4 208 B6R1.2 SC1CCCC1 HMDB0039771 [0,1,0,1,0,0|0,1,0]=3 209 B6R1.2 SC1CCCS1 HMDB0040250 [0,1,0,1,0,0|0,1,0]=3 210 B6R1.3 N#CCC1CS1 HMDB0038624 [0,1,0,1,0,0|0,1,1]=4