0 B5R0.2 CC/C=C\C=O HMDB0031601 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.2 CC/C=C\CO HMDB0031604 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.2 CCCCC=O HMDB0031206 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.2 CCCCCC HMDB0029600 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.2 CCCCCO HMDB0013036 [0,0,0,0,0,0|1,0,0]=1 5 B5R0.2 CCCCCS HMDB0032457 [0,0,0,0,0,0|1,1,0]=2 6 B5R0.2 CCCSSC HMDB0031872 [0,0,0,0,0,0|2,1,0]=3 7 B5R0.2 CCOCCO HMDB0031213 [0,0,0,0,0,0|0,0,0]=0 8 B5R0.2 CCSSCC HMDB0029572 [0,0,0,0,0,0|2,1,0]=3 9 B5R0.2 CSCCC=O HMDB0031857 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.2 CSCCCO HMDB0031716 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.2 CSCCSC HMDB0031708 [0,0,0,0,0,0|4,0,0]=4 12 B5R0.2 CSCSSC HMDB0031875 [0,0,0,0,0,0|3,1,0]=4 13 B5R0.2 C[Se]SCC=C HMDB0030877 [0,0,0,0,0,0|2,1,1]=4 14 B5R0.2 NCCCC=O HMDB0001080 [0,0,0,0,0,0|2,0,2]=4 15 B5R0.2 NCCCCN HMDB0001414 [0,0,0,0,0,0|3,0,0]=3 16 B4R0.2 C/C=C/SO HMDB0031636 [1,0,0,0,0,0|1,0,2]=4 17 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|0,0,2]=3 18 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.2 CCCCO HMDB0004327 [1,0,0,0,0,0|0,0,0]=1 21 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|0,1,0]=2 22 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.2 CCNCC HMDB0041878 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|0,0,2]=3 25 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|0,1,0]=2 27 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|1,1,1]=4 28 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|0,1,2]=4 29 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|0,1,0]=2 30 B4R0.2 CSCSC HMDB0031317 [1,0,0,0,0,0|2,1,0]=4 31 B4R0.2 CSSSC HMDB0013780 [1,0,0,0,0,0|2,1,0]=4 32 B4R0.2 CS[Se]SC HMDB0030876 [1,0,0,0,0,0|2,1,0]=4 33 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|1,1,1]=4 34 B4R0.2 NCCC#N HMDB0004101 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.2 NCCC=O HMDB0001106 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.2 NCCCN HMDB0000002 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|0,0,2]=3 38 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|1,0,1]=3 39 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|1,1,0]=3 40 B6R0.1 CCCC(=O)CC HMDB0000753 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,0,0,0,0|3,0,0]=4 43 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.1 CCCC(O)C=C HMDB0031503 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|1,0,0]=2 48 B6R0.4 CC(C)CCC=O HMDB0001318 [0,1,0,0,0,0|1,0,2]=4 49 B6R0.4 CC(C)COC=O HMDB0031247 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,1,0,0,0,0|1,0,2]=4 51 B6R0.4 CCCCC(C)=O HMDB0005842 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.4 CCCCC(O)=O HMDB0000892 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.4 CCNCC(O)=O HMDB0041945 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.4 CCOCC(O)=O HMDB0031212 [0,1,0,0,0,0|0,0,1]=2 55 B6R0.4 CSCCC(O)=O HMDB0001527 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.4 NCCCC(O)=O HMDB0000112 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.4 OCCCC(O)=O HMDB0000710 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.6 C/C=C\CCCO HMDB0031502 [0,1,0,0,0,0|1,0,1]=3 59 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,1,0,0,0,0|1,0,2]=4 60 B6R0.6 CC/C=C\CCO HMDB0030003 [0,1,0,0,0,0|1,0,0]=2 61 B6R0.6 CCC/C=C/CO HMDB0030952 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.6 CCC=CCC=O HMDB0031497 [0,1,0,0,0,0|1,0,2]=4 63 B6R0.6 CCCCCC=O HMDB0005994 [0,1,0,0,0,0|1,0,1]=3 64 B6R0.6 CCCCCCC HMDB0031447 [0,1,0,0,0,0|2,0,0]=3 65 B6R0.6 CCCCCCN HMDB0032323 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.6 CCCCCCO HMDB0012971 [0,1,0,0,0,0|1,0,0]=2 67 B6R0.6 CCCCCSS HMDB0031160 [0,1,0,0,0,0|1,1,0]=3 68 B6R0.6 CCCCN=C=S HMDB0031328 [0,1,0,0,0,0|1,1,1]=4 69 B6R0.6 CCCCON=O HMDB0031329 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.6 CCCSCCC HMDB0031431 [0,1,0,0,0,0|1,1,0]=3 71 B6R0.6 CCCSSSC HMDB0031871 [0,1,0,0,0,0|2,1,0]=4 72 B6R0.6 CNCCCCN HMDB0003661 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.6 CSCSCSC HMDB0032547 [0,1,0,0,0,0|2,1,0]=4 74 B6R0.6 NCCCCC=O HMDB0012815 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.6 NCCCCCN HMDB0002322 [0,1,0,0,0,0|2,0,0]=3 76 B6R0.6 NCCNCCN HMDB0031413 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.6 OCCSCCO HMDB0042033 [0,1,0,0,0,0|0,1,0]=2 78 B6R1.1 C1CCCCC1 HMDB0029597 [0,0,0,1,0,0|2,0,0]=3 79 B6R1.1 C1COCCN1 HMDB0031581 [0,0,0,1,0,0|1,0,0]=2 80 B6R1.1 C1CSCCS1 HMDB0031474 [0,0,0,1,0,0|0,2,0]=3 81 B6R1.1 C1CSCSC1 HMDB0031473 [0,0,0,1,0,0|2,1,0]=4 82 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,1,0,0|1,1,1]=4 83 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|2,0,1]=4 84 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|2,0,0]=3 85 B6R1.2 CC1NCCS1 HMDB0031682 [0,0,0,1,0,0|1,1,0]=3 86 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,1,0,0|1,0,2]=4 87 B6R1.2 O=C1CCCO1 HMDB0000549 [0,0,0,1,0,0|2,0,1]=4 88 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,1,0,0|0,0,2]=3 89 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|0,1,2]=4 90 B3R0.1 C/C=N/O HMDB0003656 [2,0,0,0,0,0|1,0,1]=4 91 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|0,0,2]=4 92 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|0,0,0]=2 93 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|0,1,0]=3 94 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|1,0,0]=3 95 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|1,0,0]=3 96 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|0,2,0]=4 97 B3R0.1 CSSC HMDB0005879 [2,0,0,0,0,0|1,1,0]=4 98 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|1,1,0]=4 99 B3R0.1 ClCCCl HMDB0029571 [2,0,0,0,0,0|2,0,0]=4 100 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|2,0,0]=4 101 B3R0.1 NCCO HMDB0000149 [2,0,0,0,0,0|1,0,0]=3 102 B3R0.1 NCCS HMDB0002991 [2,0,0,0,0,0|1,1,0]=4 103 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,2]=4 104 B3R0.1 OCC=O HMDB0003344 [2,0,0,0,0,0|0,0,2]=4 105 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|0,0,0]=2 106 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|0,2,0]=4 107 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|0,0,1]=3 108 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|0,0,2]=4 109 B5R0.1 CC(C)CCN HMDB0031659 [1,1,0,0,0,0|1,0,0]=3 110 B5R0.1 CC(C)CCO HMDB0006007 [1,1,0,0,0,0|0,0,0]=2 111 B5R0.1 CC(O)CCO HMDB0031320 [1,1,0,0,0,0|0,0,0]=2 112 B5R0.1 CCCC(O)=O HMDB0000039 [1,1,0,0,0,0|0,0,1]=3 113 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|0,0,1]=3 115 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|0,0,2]=4 116 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|0,0,1]=3 117 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|0,1,1]=4 118 B5R0.1 CN(C)CCO HMDB0032231 [1,1,0,0,0,0|1,0,0]=3 119 B5R0.1 CNCC(O)=O HMDB0000271 [1,1,0,0,0,0|1,0,1]=4 120 B5R0.1 COCC(O)=O HMDB0041929 [1,1,0,0,0,0|0,0,1]=3 121 B5R0.1 NCCC(O)=O HMDB0000056 [1,1,0,0,0,0|1,0,1]=4 122 B5R0.1 NCCS(O)=O HMDB0000965 [1,1,0,0,0,0|2,0,0]=4 123 B5R0.1 OC(=O)CCI HMDB0031252 [1,1,0,0,0,0|1,0,1]=4 124 B5R0.1 OCCC(O)=O HMDB0000700 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.3 CCC(=O)CO HMDB0031507 [1,1,0,0,0,0|0,0,1]=3 126 B5R0.3 CCC(=O)OC HMDB0030062 [1,1,0,0,0,0|1,0,1]=4 127 B5R0.3 CCC(=O)SC HMDB0031192 [1,1,0,0,0,0|2,0,0]=4 128 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|0,0,2]=4 129 B5R0.3 CCC(C)CN HMDB0032392 [1,1,0,0,0,0|1,0,0]=3 130 B5R0.3 CCC(C)CO HMDB0031527 [1,1,0,0,0,0|0,0,0]=2 131 B5R0.3 CCC(O)C=C HMDB0031605 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|0,0,2]=4 133 B5R0.3 COC(C)OC HMDB0030061 [1,1,0,0,0,0|2,0,0]=4 134 B5R0.3 OCC(=O)CO HMDB0001882 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.3 OCC(O)C=O HMDB0001051 [1,1,0,0,0,0|1,0,1]=4 136 B5R0.3 OCC(O)CCl HMDB0031334 [1,1,0,0,0,0|1,0,0]=3 137 B5R0.3 OCC(O)CO HMDB0000131 [1,1,0,0,0,0|1,0,0]=3 138 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,2,0,0,0,0|2,0,0]=4 139 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,2,0,0,0,0|1,0,1]=4 140 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.2 CCC(O)CC(O)=O HMDB0000531 [0,2,0,0,0,0|1,0,1]=4 142 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,2,0,0,0,0|1,0,1]=4 144 B7R0.3 CCCCC(=O)CC HMDB0031482 [0,2,0,0,0,0|2,0,0]=4 145 B7R0.3 CCCCC(=O)OC HMDB0031207 [0,2,0,0,0,0|1,0,1]=4 146 B7R0.3 CCCCC(C)CC HMDB0031583 [0,2,0,0,0,0|2,0,0]=4 147 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,2,0,0,0,0|1,0,0]=3 148 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [0,2,0,0,0,0|1,0,1]=4 149 B7R0.5 CCCC(O)C(O)=O HMDB0001863 [0,2,0,0,0,0|1,0,1]=4 150 B7R0.5 CCC[C@@H](N)C(O)=O HMDB0013716 [0,2,0,0,0,0|1,0,1]=4 151 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|1,0,1]=4 152 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,2,0,0,0,0|0,1,1]=4 153 B7R0.5 CCOC(=O)C(O)=C HMDB0031643 [0,2,0,0,0,0|0,0,2]=4 154 B7R0.7 CCCC(=O)CCC HMDB0004814 [0,2,0,0,0,0|2,0,0]=4 155 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,2,0,0,0,0|1,0,0]=3 156 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,2,0,0,0,0|1,0,1]=4 157 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,2,0,0,0,0|0,1,1]=4 158 B7R0.7 CCOC(C)OCC HMDB0031644 [0,2,0,0,0,0|1,0,0]=3 159 B7R0.7 CCSC(C)CCO HMDB0032277 [0,2,0,0,0,0|0,1,0]=3 160 B7R0.10 OC[C@@H](O)[C@H](O)CO HMDB0004136 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.10 OC[C@H](O)C(=O)CO HMDB0006293 [0,2,0,0,0,0|2,0,0]=4 162 B7R0.10 OC[C@H](O)[C@H](O)CO HMDB0002994 [0,2,0,0,0,0|2,0,0]=4 163 B7R0.11 CCCC(C)(C)CC HMDB0031418 [0,2,0,0,0,0|2,0,0]=4 164 B7R0.11 CCCC(C)(S)CO HMDB0032374 [0,2,0,0,0,0|1,0,0]=3 165 B7R0.4 CC(O)CCCCO HMDB0031490 [0,2,0,0,0,0|1,0,0]=3 166 B7R0.4 CC/C=C\CC(C)O HMDB0041320 [0,2,0,0,0,0|1,0,0]=3 167 B7R0.4 CCCCCC(C)=O HMDB0003671 [0,2,0,0,0,0|1,0,1]=4 168 B7R0.4 CCCCCC(C)O HMDB0033908 [0,2,0,0,0,0|1,0,0]=3 169 B7R0.4 CCCCCC(C)S HMDB0032303 [0,2,0,0,0,0|1,1,0]=4 170 B7R0.4 CCCCCC(O)=O HMDB0000535 [0,2,0,0,0,0|1,0,0]=3 171 B7R0.4 CCCCOC(C)=O HMDB0031325 [0,2,0,0,0,0|1,0,1]=4 172 B7R0.4 CCCNCC(C)C HMDB0031244 [0,2,0,0,0,0|2,0,0]=4 173 B7R0.4 NCCCCC(O)=O HMDB0003355 [0,2,0,0,0,0|1,0,1]=4 174 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [0,2,0,0,0,0|1,0,1]=4 175 B7R0.6 CC(C)COC(C)=O HMDB0031246 [0,2,0,0,0,0|1,0,1]=4 176 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.1 CC/C=C/C=C/CO HMDB0032301 [0,2,0,0,0,0|1,0,1]=4 178 B7R0.1 CC/C=C\CCC=O HMDB0031483 [0,2,0,0,0,0|1,0,1]=4 179 B7R0.1 CC/C=C\CCCO HMDB0031405 [0,2,0,0,0,0|1,0,0]=3 180 B7R0.1 CCCCCCC=C HMDB0032449 [0,2,0,0,0,0|2,0,0]=4 181 B7R0.1 CCCCCCC=O HMDB0031475 [0,2,0,0,0,0|1,0,1]=4 182 B7R0.1 CCCCCCCC HMDB0001485 [0,2,0,0,0,0|2,0,0]=4 183 B7R0.1 CCCCCCCO HMDB0031479 [0,2,0,0,0,0|1,0,0]=3 184 B7R0.1 CCCCCCCS HMDB0032304 [0,2,0,0,0,0|1,1,0]=4 185 B7R0.1 CCCCCCOC HMDB0032407 [0,2,0,0,0,0|1,0,0]=3 186 B7R0.1 CCCCCSSC HMDB0031161 [0,2,0,0,0,0|1,1,0]=4 187 B7R0.1 CCCCOCCO HMDB0031327 [0,2,0,0,0,0|0,0,0]=2 188 B7R0.1 CCCCSSCC HMDB0032180 [0,2,0,0,0,0|1,1,0]=4 189 B7R0.1 CCCSSCCC HMDB0031472 [0,2,0,0,0,0|1,1,0]=4 190 B7R0.1 SCCCCCCS HMDB0031709 [0,2,0,0,0,0|1,1,0]=4 191 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,1,0,0|1,0,1]=4 192 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,1,0,0|1,0,0]=3 193 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,1,0,0|0,0,0]=2 194 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,1,0,1,0,0|1,0,1]=4 195 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,1,0,0|0,0,0]=2 196 B7R1.3 CC1CCCCN1 HMDB0032416 [0,1,0,1,0,0|2,0,0]=4 197 B7R1.3 NC1CCCCC1 HMDB0031404 [0,1,0,1,0,0|2,0,0]=4 198 B7R1.3 O=C1CCCCC1 HMDB0003315 [0,1,0,1,0,0|1,0,1]=4 199 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|1,0,1]=4 200 B7R1.18 OC(=O)C1CCN1 HMDB0029615 [0,1,0,1,0,0|1,0,1]=4