0 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,0,0,0,0,0|0,0,0]=0 1 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,0,0,0,0,0|0,0,2]=2 2 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,0,0,0,0,0|0,1,1]=2 3 B5R0.3 CCC(=O)C=C HMDB0031607 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 CCC(=O)CO HMDB0031507 [0,0,0,0,0,0|1,0,3]=4 5 B5R0.3 CCC(=O)OC HMDB0030062 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.3 CCC(=O)SC HMDB0031192 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.3 CCC(C)C=O HMDB0031526 [0,0,0,0,0,0|0,0,2]=2 8 B5R0.3 CCC(C)CN HMDB0032392 [0,0,0,0,0,0|1,0,3]=4 9 B5R0.3 CCC(C)CO HMDB0031527 [0,0,0,0,0,0|0,0,4]=4 10 B5R0.3 CCC(C)CS HMDB0035418 [0,0,0,0,0,0|0,1,3]=4 11 B5R0.3 CCC(O)C=C HMDB0031605 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,0,0,0,0,0|0,0,2]=2 13 B5R0.3 COC(=O)C=C HMDB0033977 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.3 COC(=O)OC HMDB0029580 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.3 COC(C)OC HMDB0030061 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.3 OC(C=O)C=O HMDB0040261 [0,0,0,0,0,0|2,0,1]=3 17 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|0,0,1]=2 18 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|0,0,1]=2 21 B4R0.1 CC(C)CN HMDB0034198 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|0,1,2]=4 23 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 CCC(O)=O HMDB0000237 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.1 CNC(S)=S HMDB0039221 [1,0,0,0,0,0|2,1,0]=4 27 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|1,0,0]=2 29 B4R0.1 CSC(C)C HMDB0040576 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.1 CSS(C)=O HMDB0032739 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,0,0,0,0|1,0,1]=3 33 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,0,0,0,0|1,0,1]=3 34 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.2 C/C=C/SO HMDB0031636 [1,0,0,0,0,0|1,0,1]=3 36 B4R0.2 C/C=C\C=O HMDB0034233 [1,0,0,0,0,0|0,0,0]=1 37 B4R0.2 C/C=C\CO HMDB0033858 [1,0,0,0,0,0|0,0,2]=3 38 B4R0.2 C=CSC=C HMDB0033922 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.2 CCC=S=O HMDB0040346 [1,0,0,0,0,0|1,0,1]=3 40 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|1,0,1]=3 44 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.1 C/C=N\N(C)C=O HMDB0033952 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,1,0,0,0,0|0,0,2]=3 47 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,1,0,0,0,0|0,0,0]=1 48 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,0,0,0,0|0,0,2]=3 50 B6R0.1 CCOC(=O)C=C HMDB0033978 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.1 CSC(C)CC=O HMDB0041491 [0,1,0,0,0,0|1,0,1]=3 52 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,1,0,0,0,0|0,1,1]=3 53 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,1,0,0,0,0|0,0,0]=1 54 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,1,0,0,0,0|0,0,0]=1 55 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,1,0,0,0,0|0,0,2]=3 56 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,1,0,0,0,0|0,0,2]=3 58 B6R0.3 CCC(O)C(C)=O HMDB0031516 [0,1,0,0,0,0|1,0,2]=4 59 B6R0.3 CCC(S)C(C)=O HMDB0034896 [0,1,0,0,0,0|1,0,2]=4 60 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,1,0,0,0,0|0,0,2]=3 61 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,1,0,0,0,0|3,0,0]=4 62 B6R0.3 CSC(C)C(C)=O HMDB0041558 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.9 CCC(CC)C=O HMDB0031220 [0,1,0,0,0,0|0,0,2]=3 64 B6R1.2 CC1=CC=CN1 HMDB0033114 [0,0,0,1,0,0|2,0,1]=4 65 B6R1.2 CC1=CC=CS1 HMDB0033118 [0,0,0,1,0,0|2,0,1]=4 66 B6R1.2 CC1=CCCS1 HMDB0033565 [0,0,0,1,0,0|2,0,0]=3 67 B6R1.2 CC1=CN=CS1 HMDB0033117 [0,0,0,1,0,0|2,0,1]=4 68 B6R1.2 CC1=COCC1 HMDB0040584 [0,0,0,1,0,0|0,0,2]=3 69 B6R1.2 CC1=CSC=C1 HMDB0033119 [0,0,0,1,0,0|0,1,1]=3 70 B6R1.2 CC1=CSC=N1 HMDB0033116 [0,0,0,1,0,0|1,1,1]=4 71 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,1,0,0|3,0,0]=4 72 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|1,0,2]=4 73 B6R1.2 CN1C=CC=C1 HMDB0033113 [0,0,0,1,0,0|2,0,1]=4 74 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,1,0,0|3,0,0]=4 75 B3R0.1 C/C=C/S HMDB0040345 [2,0,0,0,0,0|0,1,0]=3 76 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,1]=4 77 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|2,0,0]=4 78 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|2,0,0]=4 79 B3R0.1 C[Se][Se]C HMDB0033208 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,2]=4 81 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,1,1]=4 82 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,1,1]=4 83 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,0,0]=3 84 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|1,0,0]=3 85 B3R0.2 CN(C)C HMDB0000906 [2,0,0,0,0,0|1,0,1]=4 86 B3R0.2 ClC(Cl)=C HMDB0032554 [2,0,0,0,0,0|2,0,0]=4 87 B3R0.2 [O-]C([O-])=O HMDB0031453 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,1,0,0,0,0|1,0,0]=3 89 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,1,0,0,0,0|1,0,0]=3 90 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|0,0,1]=3 91 B5R0.1 CC(=O)CC=C HMDB0031606 [1,1,0,0,0,0|0,0,1]=3 92 B5R0.1 CC(=O)CCS HMDB0041015 [1,1,0,0,0,0|0,0,1]=3 93 B5R0.1 CC(=O)OC=C HMDB0031209 [1,1,0,0,0,0|0,0,1]=3 94 B5R0.1 CC(C)=CC=O HMDB0012157 [1,1,0,0,0,0|0,0,0]=2 95 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|0,0,1]=3 96 B5R0.1 CC(C)=CCS HMDB0031529 [1,1,0,0,0,0|0,0,1]=3 97 B5R0.1 CC(C)CC=O HMDB0006478 [1,1,0,0,0,0|0,0,1]=3 98 B5R0.1 CC(C)OC=O HMDB0040579 [1,1,0,0,0,0|0,0,1]=3 99 B5R0.1 CCCC(C)=O HMDB0034235 [1,1,0,0,0,0|0,0,1]=3 100 B5R0.1 CCCC(N)=O HMDB0033870 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.1 CCCC(O)=O HMDB0000039 [1,1,0,0,0,0|1,0,1]=4 102 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|0,0,1]=3 103 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|0,0,1]=3 104 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|1,0,1]=4 105 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|1,0,1]=4 106 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|0,0,1]=3 107 B5R0.1 CSCC(C)=O HMDB0040170 [1,1,0,0,0,0|0,0,1]=3 108 B5R0.1 OC(=O)CCI HMDB0031252 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.1 OC(=O)CCS HMDB0041604 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.4 CC(C)(O)C=C HMDB0033854 [1,1,0,0,0,0|1,0,1]=4 111 B5R0.4 CSS(C)(=O)=O HMDB0031832 [1,1,0,0,0,0|2,0,0]=4 112 B5R0.4 C[N+](C)(C)C=C HMDB0031259 [1,1,0,0,0,0|2,0,0]=4 113 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,1,0,0,0,0|0,0,0]=2 114 B5R0.5 CC(=O)C(Br)Br HMDB0040188 [1,1,0,0,0,0|1,0,1]=4 115 B5R0.5 CC(O)C(C)=C HMDB0039779 [1,1,0,0,0,0|0,0,1]=3 116 B5R0.5 CC(S)C(C)=O HMDB0031982 [1,1,0,0,0,0|0,0,1]=3 117 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,1,0,0,0,0|1,0,1]=4 118 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,1,0,0,0,0|0,0,1]=3 119 B5R0.2 C=CCCC=O HMDB0032458 [1,1,0,0,0,0|0,0,2]=4 120 B5R0.2 CC/C=C/SC HMDB0038892 [1,1,0,0,0,0|0,1,1]=4 121 B5R0.2 CC/C=C\C=O HMDB0031601 [1,1,0,0,0,0|0,0,0]=2 122 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|0,0,2]=4 123 B5R0.2 CCCCC=O HMDB0031206 [1,1,0,0,0,0|0,0,2]=4 124 B5R0.2 CCCOC=O HMDB0040253 [1,1,0,0,0,0|0,0,2]=4 125 B5R0.2 CSCCC=O HMDB0031857 [1,1,0,0,0,0|0,0,2]=4 126 B5R0.2 CSS/C=C\C HMDB0041391 [1,1,0,0,0,0|1,1,0]=4 127 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,1,0,0,0,0|1,1,0]=4 128 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|0,0,2]=4 129 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|1,0,1]=4 130 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.3 CCCCC(C)C=O HMDB0040191 [0,2,0,0,0,0|0,0,2]=4 132 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [0,2,0,0,0,0|0,0,1]=3 133 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,2,0,0,0,0|0,0,0]=2 134 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [0,2,0,0,0,0|0,0,2]=4 135 B7R0.5 CC/C=C(/C)C(O)=O HMDB0031560 [0,2,0,0,0,0|0,0,0]=2 136 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [0,2,0,0,0,0|0,0,2]=4 138 B7R0.5 NCCC(=C)C(O)=O HMDB0030409 [0,2,0,0,0,0|0,0,2]=4 139 B7R0.5 OCCC(=O)C(O)=O HMDB0031204 [0,2,0,0,0,0|1,0,1]=4 140 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,2,0,0,0,0|0,0,2]=4 141 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,2,0,0,0,0|1,0,1]=4 142 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,2,0,0,0,0|0,0,2]=4 143 B7R0.10 CCC(S)C(C)C=O HMDB0035176 [0,2,0,0,0,0|0,0,2]=4 144 B7R0.11 CSSC(C)(C)C=O HMDB0038889 [0,2,0,0,0,0|1,0,1]=4 145 B7R0.12 CSC/C(=C/C)C=O HMDB0031370 [0,2,0,0,0,0|0,0,0]=2 146 B7R0.13 CCC(C)(O)C(O)=O HMDB0001987 [0,2,0,0,0,0|0,0,2]=4 147 B7R0.15 CCC(CC)C(O)=O HMDB0031221 [0,2,0,0,0,0|0,0,2]=4 148 B7R0.16 CC(C(C)=O)C(O)=O HMDB0003771 [0,2,0,0,0,0|0,0,1]=3 149 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,2,0,0,0,0|1,0,1]=4 150 B7R0.16 CC(C)C(=O)C(O)=O HMDB0000019 [0,2,0,0,0,0|1,0,1]=4 151 B7R0.16 CC(O)C(=O)C(O)=O HMDB0039324 [0,2,0,0,0,0|1,0,1]=4 152 B7R0.16 OC(=O)C(=O)C(O)=O HMDB0031522 [0,2,0,0,0,0|2,0,0]=4 153 B5R1.1 C1CC=CS1 HMDB0033875 [1,0,0,1,0,0|0,1,1]=4 154 B5R1.1 N1C=CC=C1 HMDB0035924 [1,0,0,1,0,0|1,0,1]=4 155 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,1,0,0|0,1,1]=4 156 B7R1.1 CCC1=COC=C1 HMDB0040588 [0,1,0,1,0,0|0,0,2]=4 157 B7R1.1 CCC1=CSC=C1 HMDB0035385 [0,1,0,1,0,0|0,1,1]=4 158 B7R1.1 CSC1=CSC=C1 HMDB0032939 [0,1,0,1,0,0|0,1,1]=4 159 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [0,1,0,1,0,0|0,0,2]=4 160 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [0,1,0,1,0,0|0,0,2]=4 161 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,1,0,1,0,0|0,0,2]=4 162 B7R1.1 O=CN1CCCC1 HMDB0034587 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.1 OCC1=CSC=C1 HMDB0041504 [0,1,0,1,0,0|0,1,1]=4 164 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,1,0,0|0,0,1]=3 165 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [0,1,0,1,0,0|0,0,1]=3 166 B7R1.2 CC1=CC(C)=CS1 HMDB0032978 [0,1,0,1,0,0|0,1,0]=3 167 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.2 CC1=CC(S)=CS1 HMDB0039788 [0,1,0,1,0,0|1,1,0]=4 169 B7R1.2 CC1=CC(S)CS1 HMDB0039791 [0,1,0,1,0,0|1,1,0]=4 170 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [0,1,0,1,0,0|1,0,0]=3 171 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [0,1,0,1,0,0|1,0,0]=3 172 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [0,1,0,1,0,0|1,0,0]=3 173 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [0,1,0,1,0,0|1,0,0]=3 174 B7R1.2 CC1=CN=C(C)S1 HMDB0032975 [0,1,0,1,0,0|1,0,0]=3 175 B7R1.2 CC1=NC(C)=CO1 HMDB0032968 [0,1,0,1,0,0|0,0,1]=3 176 B7R1.2 CC1=NC(C)=CS1 HMDB0032974 [0,1,0,1,0,0|0,1,0]=3 177 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [0,1,0,1,0,0|0,0,2]=4 178 B7R1.2 CC1CCC(=O)S1 HMDB0040150 [0,1,0,1,0,0|0,0,2]=4 179 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,1,0,0|0,0,2]=4 180 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,1,0,1,0,0|1,0,1]=4 181 B7R1.3 CC1=CC=CC=C1 HMDB0034168 [0,1,0,1,0,0|1,0,1]=4 182 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,1,0,1,0,0|1,0,1]=4 183 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,1,0,1,0,0|1,0,0]=3 184 B7R1.3 CC1=CN=CC=N1 HMDB0033112 [0,1,0,1,0,0|1,0,1]=4 185 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,1,0,1,0,0|0,1,0]=3 186 B7R1.4 CC1=C(C)N=CO1 HMDB0032970 [0,1,0,1,0,0|0,0,1]=3 187 B7R1.4 CC1=C(C)N=CS1 HMDB0032976 [0,1,0,1,0,0|0,1,0]=3 188 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,1,0,1,0,0|0,1,1]=4 189 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,1,0,1,0,0|0,1,1]=4 190 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [0,1,0,1,0,0|0,1,1]=4 191 B7R1.4 CC1=C(S)CCS1 HMDB0039792 [0,1,0,1,0,0|0,1,1]=4 192 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,1,0,0|0,0,0]=2 193 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,1,0,1,0,0|0,1,0]=3 194 B7R1.4 CC1CCOC1=O HMDB0035143 [0,1,0,1,0,0|0,0,2]=4 195 B7R1.4 CC1OCCC1=O HMDB0031178 [0,1,0,1,0,0|0,0,2]=4 196 B7R1.4 CC1SCCC1=O HMDB0038556 [0,1,0,1,0,0|0,0,2]=4 197 B7R1.18 CC(=O)C1CCS1 HMDB0040258 [0,1,0,1,0,0|1,0,1]=4 198 B7R1.18 OC(=O)C1CCN1 HMDB0029615 [0,1,0,1,0,0|1,0,1]=4