0 B4R0.1 CC(=C)C=C HMDB0032344 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.1 CC(=O)CS HMDB0030025 [0,0,0,0,0,0|0,0,0]=0 2 B4R0.1 CC(=O)OO HMDB0031608 [0,0,0,0,0,0|1,1,0]=2 3 B4R0.1 CC(C)C=O HMDB0031243 [0,0,0,0,0,0|1,1,2]=4 4 B4R0.1 CC(C)CN HMDB0034198 [0,0,0,0,0,0|2,0,1]=3 5 B4R0.1 CC(C)CS HMDB0031245 [0,0,0,0,0,0|1,0,1]=2 6 B4R0.1 CC(Cl)CO HMDB0031335 [0,0,0,0,0,0|1,1,1]=3 7 B4R0.1 CC(O)CO HMDB0001881 [0,0,0,0,0,0|0,1,2]=3 8 B4R0.1 CC(S)CS HMDB0031631 [0,0,0,0,0,0|0,1,1]=2 9 B4R0.1 CCC(C)N HMDB0032179 [0,0,0,0,0,0|2,0,1]=3 10 B4R0.1 CCC(O)=O HMDB0000237 [0,0,0,0,0,0|2,0,0]=2 11 B4R0.1 CN(C)N=O HMDB0031419 [0,0,0,0,0,0|3,1,0]=4 12 B4R0.1 CNC(S)=S HMDB0039221 [0,0,0,0,0,0|3,1,0]=4 13 B4R0.1 COC(C)=O HMDB0031523 [0,0,0,0,0,0|2,0,0]=2 14 B4R0.1 CSC(C)=O HMDB0031189 [0,0,0,0,0,0|2,0,0]=2 15 B4R0.1 CSC(C)C HMDB0040576 [0,0,0,0,0,0|3,0,1]=4 16 B4R0.1 CSS(C)=O HMDB0032739 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [0,0,0,0,0,0|3,0,1]=4 18 B4R0.1 NC(=O)C=C HMDB0032161 [0,0,0,0,0,0|2,0,1]=3 19 B4R0.1 OC(=O)C=C HMDB0031647 [0,0,0,0,0,0|2,0,1]=3 20 B4R0.1 OC(=O)CCl HMDB0031331 [0,0,0,0,0,0|2,0,0]=2 21 B3R0.1 C/C=C/S HMDB0040345 [1,0,0,0,0,0|0,0,1]=2 22 B3R0.1 CCCN HMDB0034006 [1,0,0,0,0,0|1,0,1]=3 23 B3R0.1 CCCS HMDB0034238 [1,0,0,0,0,0|0,0,1]=2 24 B3R0.1 CCSC HMDB0031238 [1,0,0,0,0,0|2,0,0]=3 25 B3R0.1 CN=C=S HMDB0034106 [1,0,0,0,0,0|1,0,2]=4 26 B3R0.1 COCCl HMDB0031332 [1,0,0,0,0,0|2,0,0]=3 27 B3R0.1 COOC HMDB0031430 [1,0,0,0,0,0|3,0,0]=4 28 B3R0.1 CSCS HMDB0032428 [1,0,0,0,0,0|1,0,0]=2 29 B3R0.1 CS[Se]C HMDB0030879 [1,0,0,0,0,0|3,0,0]=4 30 B3R0.1 C[Se][Se]C HMDB0033208 [1,0,0,0,0,0|3,0,0]=4 31 B3R0.1 ClCCCl HMDB0029571 [1,0,0,0,0,0|2,0,1]=4 32 B3R0.1 NCCN HMDB0031225 [1,0,0,0,0,0|2,0,1]=4 33 B3R0.1 OCC=C HMDB0031652 [1,0,0,0,0,0|0,1,1]=3 34 B3R0.1 OCCO HMDB0032262 [1,0,0,0,0,0|0,1,2]=4 35 B3R0.1 SCC=C HMDB0031635 [1,0,0,0,0,0|0,0,1]=2 36 B3R0.1 SCCS HMDB0031707 [1,0,0,0,0,0|0,1,1]=3 37 B3R0.2 CC(C)S HMDB0031634 [1,0,0,0,0,0|0,1,1]=3 38 B3R0.2 CC(N)=O HMDB0031645 [1,0,0,0,0,0|1,0,0]=2 39 B3R0.2 CC(S)=O HMDB0031188 [1,0,0,0,0,0|0,0,0]=1 40 B3R0.2 CC(S)S HMDB0032253 [1,0,0,0,0,0|0,1,1]=3 41 B3R0.2 CN(C)C HMDB0000906 [1,0,0,0,0,0|2,0,0]=3 42 B3R0.2 ClC(Cl)=C HMDB0032554 [1,0,0,0,0,0|2,0,1]=4 43 B3R0.2 NC(N)=S HMDB0034155 [1,0,0,0,0,0|2,0,1]=4 44 B3R0.2 OS(O)=O HMDB0034829 [1,0,0,0,0,0|2,1,0]=4 45 B3R0.2 [O-]C([O-])=O HMDB0031453 [1,0,0,0,0,0|1,1,0]=3 46 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,1,0,0,0,0|2,0,1]=4 47 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,1,0,0,0,0|2,0,1]=4 48 B5R0.1 CC(=C)CCO HMDB0030126 [0,1,0,0,0,0|1,1,0]=3 49 B5R0.1 CC(=O)CC=C HMDB0031606 [0,1,0,0,0,0|1,0,0]=2 50 B5R0.1 CC(=O)CCS HMDB0041015 [0,1,0,0,0,0|0,0,0]=1 51 B5R0.1 CC(=O)OC=C HMDB0031209 [0,1,0,0,0,0|1,0,1]=3 52 B5R0.1 CC(C)=CC=O HMDB0012157 [0,1,0,0,0,0|1,1,1]=4 53 B5R0.1 CC(C)=CCO HMDB0030124 [0,1,0,0,0,0|1,1,0]=3 54 B5R0.1 CC(C)=CCS HMDB0031529 [0,1,0,0,0,0|1,0,0]=2 55 B5R0.1 CC(C)CC=O HMDB0006478 [0,1,0,0,0,0|1,1,1]=4 56 B5R0.1 CC(C)CCN HMDB0031659 [0,1,0,0,0,0|2,0,1]=4 57 B5R0.1 CC(C)CCS HMDB0033902 [0,1,0,0,0,0|1,0,1]=3 58 B5R0.1 CC(O)CCO HMDB0031320 [0,1,0,0,0,0|0,1,2]=4 59 B5R0.1 CC(O)CCS HMDB0041475 [0,1,0,0,0,0|0,0,2]=3 60 B5R0.1 CC(S)CCS HMDB0033552 [0,1,0,0,0,0|0,1,1]=3 61 B5R0.1 CCCC(C)=O HMDB0034235 [0,1,0,0,0,0|1,0,0]=2 62 B5R0.1 CCCC(C)O HMDB0031599 [0,1,0,0,0,0|1,0,2]=4 63 B5R0.1 CCCC(C)S HMDB0041010 [0,1,0,0,0,0|1,1,1]=4 64 B5R0.1 CCCC(N)=O HMDB0033870 [0,1,0,0,0,0|2,0,0]=3 65 B5R0.1 CCCC(O)=O HMDB0000039 [0,1,0,0,0,0|2,0,0]=3 66 B5R0.1 CCNC(C)=O HMDB0031215 [0,1,0,0,0,0|1,0,0]=2 67 B5R0.1 CCOC(C)=O HMDB0031217 [0,1,0,0,0,0|1,0,0]=2 68 B5R0.1 CCOC(N)=O HMDB0031219 [0,1,0,0,0,0|2,0,0]=3 69 B5R0.1 CCOC(O)=O HMDB0031232 [0,1,0,0,0,0|2,0,0]=3 70 B5R0.1 CCSC(C)=O HMDB0031190 [0,1,0,0,0,0|1,0,0]=2 71 B5R0.1 CN(C)CCO HMDB0032231 [0,1,0,0,0,0|2,1,0]=4 72 B5R0.1 CSCC(C)=O HMDB0040170 [0,1,0,0,0,0|0,0,0]=1 73 B5R0.1 OC(=O)CCI HMDB0031252 [0,1,0,0,0,0|2,0,0]=3 74 B5R0.1 OC(=O)CCS HMDB0041604 [0,1,0,0,0,0|1,0,0]=2 75 B5R0.3 BrCC(=O)CI HMDB0040190 [0,1,0,0,0,0|1,0,0]=2 76 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,1,0,0,0,0|1,0,1]=3 77 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,1,0,0,0,0|1,1,0]=3 78 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,1,0,0,0,0|1,0,1]=3 79 B5R0.3 CCC(=O)C=C HMDB0031607 [0,1,0,0,0,0|1,0,1]=3 80 B5R0.3 CCC(=O)CO HMDB0031507 [0,1,0,0,0,0|0,1,0]=2 81 B5R0.3 CCC(=O)OC HMDB0030062 [0,1,0,0,0,0|1,0,0]=2 82 B5R0.3 CCC(=O)SC HMDB0031192 [0,1,0,0,0,0|1,0,0]=2 83 B5R0.3 CCC(C)C=O HMDB0031526 [0,1,0,0,0,0|1,0,1]=3 84 B5R0.3 CCC(C)CN HMDB0032392 [0,1,0,0,0,0|2,0,1]=4 85 B5R0.3 CCC(C)CO HMDB0031527 [0,1,0,0,0,0|1,0,2]=4 86 B5R0.3 CCC(C)CS HMDB0035418 [0,1,0,0,0,0|1,0,1]=3 87 B5R0.3 CCC(S)CS HMDB0041492 [0,1,0,0,0,0|0,1,1]=3 88 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,1,0,0,0,0|1,0,1]=3 89 B5R0.3 COC(=O)C=C HMDB0033977 [0,1,0,0,0,0|1,0,1]=3 90 B5R0.3 COC(=O)OC HMDB0029580 [0,1,0,0,0,0|2,0,0]=3 91 B5R0.3 OCC(O)CCl HMDB0031334 [0,1,0,0,0,0|0,1,2]=4 92 B5R0.4 CCC(C)(C)O HMDB0033772 [0,1,0,0,0,0|1,0,2]=4 93 B5R0.4 CSS(C)(=O)=O HMDB0031832 [0,1,0,0,0,0|3,0,0]=4 94 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,1,0,0,0,0|1,0,1]=3 95 B5R0.5 CC(=O)C(Br)Br HMDB0040188 [0,1,0,0,0,0|1,0,0]=2 96 B5R0.5 CC(C)C(C)O HMDB0033777 [0,1,0,0,0,0|1,0,2]=4 97 B5R0.5 CC(C)C(C)S HMDB0036180 [0,1,0,0,0,0|1,0,1]=3 98 B5R0.5 CC(O)C(C)=C HMDB0039779 [0,1,0,0,0,0|1,1,0]=3 99 B5R0.5 CC(O)C(C)S HMDB0040185 [0,1,0,0,0,0|0,0,2]=3 100 B5R0.5 CC(S)C(C)=O HMDB0031982 [0,1,0,0,0,0|0,0,0]=1 101 B5R0.5 CC(S)C(C)S HMDB0031157 [0,1,0,0,0,0|0,1,1]=3 102 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,1,0,0,0,0|1,0,0]=2 103 B5R0.5 C[C@@H](O)[C@@H](C)O HMDB0033007 [0,1,0,0,0,0|0,1,2]=4 104 B5R1.3 ClCC1CO1 HMDB0034232 [0,0,0,1,0,0|1,0,2]=4 105 B5R1.4 C[C@H]1S[C@H]1C HMDB0039807 [0,0,0,1,0,0|1,1,1]=4 106 B5R1.5 CC1(C)CO1 HMDB0034431 [0,0,0,1,0,0|1,1,1]=4 107 B2R0.1 CCC HMDB0031630 [2,0,0,0,0,0|0,0,1]=3 108 B2R0.1 CCO HMDB0000108 [2,0,0,0,0,0|0,1,0]=3 109 B2R0.1 C[Se]C HMDB0033212 [2,0,0,0,0,0|1,0,0]=3 110 B2R0.1 ClCCl HMDB0031548 [2,0,0,0,0,0|2,0,0]=4 111 B2R0.1 ClN=O HMDB0034825 [2,0,0,0,0,0|2,0,0]=4 112 B2R0.1 O=S=O HMDB0034834 [2,0,0,0,0,0|1,1,0]=4 113 B2R0.1 O=[Cl]=O HMDB0034826 [2,0,0,0,0,0|1,1,0]=4 114 B2R0.1 O=[Si]=O HMDB0035659 [2,0,0,0,0,0|0,2,0]=4 115 B2R0.1 OB=O HMDB0034769 [2,0,0,0,0,0|1,1,0]=4 116 B2R0.1 SCS HMDB0040184 [2,0,0,0,0,0|0,1,0]=3 117 B4R0.2 C/C=C/SO HMDB0031636 [1,1,0,0,0,0|0,0,1]=3 118 B4R0.2 C/C=C\C=O HMDB0034233 [1,1,0,0,0,0|0,1,1]=4 119 B4R0.2 C/C=C\CO HMDB0033858 [1,1,0,0,0,0|0,1,0]=3 120 B4R0.2 C=CCC#N HMDB0031323 [1,1,0,0,0,0|1,0,1]=4 121 B4R0.2 CCC=S=O HMDB0040346 [1,1,0,0,0,0|1,0,0]=3 122 B4R0.2 CCCCC HMDB0029603 [1,1,0,0,0,0|1,0,1]=4 123 B4R0.2 CCCCN HMDB0031321 [1,1,0,0,0,0|1,0,1]=4 124 B4R0.2 CCCCS HMDB0031322 [1,1,0,0,0,0|0,0,1]=3 125 B4R0.2 CCCSO HMDB0030299 [1,1,0,0,0,0|0,0,1]=3 126 B4R0.2 CCOC=O HMDB0031229 [1,1,0,0,0,0|1,0,0]=3 127 B4R0.2 CCON=O HMDB0031239 [1,1,0,0,0,0|2,0,0]=4 128 B4R0.2 CCSCC HMDB0031666 [1,1,0,0,0,0|1,0,1]=4 129 B4R0.2 CCSSC HMDB0032912 [1,1,0,0,0,0|1,0,1]=4 130 B4R0.2 CSCC=C HMDB0031653 [1,1,0,0,0,0|0,0,1]=3 131 B4R0.2 CSCC=O HMDB0031718 [1,1,0,0,0,0|0,0,0]=2 132 B4R0.2 CSCCO HMDB0032425 [1,1,0,0,0,0|0,0,2]=4 133 B4R0.2 CSCSC HMDB0031317 [1,1,0,0,0,0|1,0,0]=3 134 B4R0.2 CS[Se]SC HMDB0030876 [1,1,0,0,0,0|2,0,0]=4 135 B4R0.2 C[Se]CC=C HMDB0030878 [1,1,0,0,0,0|0,1,1]=4 136 B4R0.2 OCCC=C HMDB0031324 [1,1,0,0,0,0|0,1,1]=4 137 B4R0.2 SCCCS HMDB0031632 [1,1,0,0,0,0|0,0,1]=3 138 B4R0.3 CC(C)(C)O HMDB0031456 [1,1,0,0,0,0|0,0,2]=4 139 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,2,0,0,0,0|1,0,1]=4 140 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,2,0,0,0,0|1,0,0]=3 141 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [0,2,0,0,0,0|1,0,0]=3 142 B6R0.1 CCC(=O)CSC HMDB0037193 [0,2,0,0,0,0|0,0,0]=2 143 B6R0.1 CCCC(=O)OC HMDB0033890 [0,2,0,0,0,0|1,0,0]=3 144 B6R0.1 CCCC(=O)SC HMDB0031191 [0,2,0,0,0,0|1,0,0]=3 145 B6R0.1 CCCC(C)C=O HMDB0031578 [0,2,0,0,0,0|1,0,1]=4 146 B6R0.1 CCOC(=O)C=C HMDB0033978 [0,2,0,0,0,0|1,0,1]=4 147 B6R0.1 CCOC(=O)CC HMDB0030058 [0,2,0,0,0,0|1,0,0]=3 148 B6R0.1 COC(=O)CSC HMDB0035646 [0,2,0,0,0,0|0,0,0]=2 149 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,2,0,0,0,0|1,0,0]=3 150 B6R0.1 CSS(=O)CC=C HMDB0032744 [0,2,0,0,0,0|2,0,0]=4 151 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,2,0,0,0,0|1,0,0]=3 152 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,2,0,0,0,0|1,0,1]=4 153 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,2,0,0,0,0|0,1,0]=3 154 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,2,0,0,0,0|0,1,1]=4 155 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,2,0,0,0,0|1,0,1]=4 156 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,2,0,0,0,0|2,0,0]=4 157 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,2,0,0,0,0|1,0,0]=3 158 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,2,0,0,0,0|2,0,0]=4 159 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,2,0,0,0,0|0,0,0]=2 160 B6R0.2 CC(S)SC(C)S HMDB0040239 [0,2,0,0,0,0|0,1,1]=4 161 B6R0.3 BrC(Br)C(=O)CI HMDB0040189 [0,2,0,0,0,0|1,0,0]=3 162 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,2,0,0,0,0|1,0,1]=4 163 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,2,0,0,0,0|1,0,1]=4 164 B6R0.3 CC(C)C(S)CO HMDB0039781 [0,2,0,0,0,0|1,0,1]=4 165 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,2,0,0,0,0|1,0,1]=4 166 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,2,0,0,0,0|1,0,0]=3 167 B6R0.3 CCC(=O)C(C)S HMDB0035171 [0,2,0,0,0,0|0,0,0]=2 168 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,2,0,0,0,0|1,0,1]=4 169 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,2,0,0,0,0|1,0,1]=4 170 B6R0.3 CCC(O)C(C)=O HMDB0031516 [0,2,0,0,0,0|0,1,0]=3 171 B6R0.3 CCC(S)C(C)=O HMDB0034896 [0,2,0,0,0,0|0,0,0]=2 172 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,2,0,0,0,0|1,0,1]=4 173 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,2,0,0,0,0|1,0,1]=4 174 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,2,0,0,0,0|1,0,0]=3 175 B6R0.3 CSC(C)C(C)=O HMDB0041558 [0,2,0,0,0,0|0,0,0]=2 176 B6R0.3 OCC(O)C(O)=O HMDB0031818 [0,2,0,0,0,0|1,1,0]=4 177 B6R0.4 CC(=O)OCCN HMDB0038394 [0,2,0,0,0,0|1,0,0]=3 178 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,2,0,0,0,0|2,0,0]=4 179 B6R0.4 CCCCC(O)=O HMDB0000892 [0,2,0,0,0,0|2,0,0]=4 180 B6R0.4 CCCOC(C)=O HMDB0034237 [0,2,0,0,0,0|1,0,0]=3 181 B6R0.4 CCCSC(C)=O HMDB0033856 [0,2,0,0,0,0|1,0,0]=3 182 B6R0.4 CCOCC(O)=O HMDB0031212 [0,2,0,0,0,0|1,1,0]=4 183 B6R0.4 CS(=O)SCC=C HMDB0032745 [0,2,0,0,0,0|2,0,0]=4 184 B6R0.4 CSCCC(C)=O HMDB0031316 [0,2,0,0,0,0|0,0,0]=2 185 B6R0.4 CSCCC(C)O HMDB0041476 [0,2,0,0,0,0|0,0,2]=4 186 B6R0.4 CSCCC(O)=O HMDB0001527 [0,2,0,0,0,0|1,0,0]=3 187 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,2,0,0,0,0|2,0,0]=4 188 B6R0.4 OC(=O)CCC=O HMDB0001259 [0,2,0,0,0,0|1,1,0]=4 189 B6R0.9 CCC(CC)C=O HMDB0031220 [0,2,0,0,0,0|1,0,1]=4 190 B6R0.7 CC(=O)C(Cl)(Br)Br HMDB0040187 [0,2,0,0,0,0|1,0,0]=3 191 B4R1.2 CC1CO1 HMDB0031558 [1,0,0,1,0,0|0,1,1]=4 192 B4R1.2 CC1CO1 HMDB0032263 [1,0,0,1,0,0|0,1,1]=4 193 B6R1.2 CC1=CCCS1 HMDB0033565 [0,1,0,1,0,0|1,1,0]=4 194 B6R1.2 CC1=COCC1 HMDB0040584 [0,1,0,1,0,0|1,0,1]=4 195 B6R1.2 CC1=CSC=C1 HMDB0033119 [0,1,0,1,0,0|1,0,1]=4 196 B6R1.2 CC1=CSC=N1 HMDB0033116 [0,1,0,1,0,0|1,0,1]=4 197 B6R1.2 CC1=NCCS1 HMDB0029555 [0,1,0,1,0,0|1,1,0]=4 198 B6R1.2 O=C1CCCC1 HMDB0031407 [0,1,0,1,0,0|1,0,0]=3 199 B6R1.2 O=C1CCCS1 HMDB0031253 [0,1,0,1,0,0|1,0,0]=3 200 B6R1.2 O=C1CCON1 HMDB0039426 [0,1,0,1,0,0|1,1,0]=4 201 B6R1.2 O=C1CCSC1 HMDB0031242 [0,1,0,1,0,0|0,0,0]=2 202 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,1,0,1,0,0|1,0,1]=4