0 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.1 CCC(C)CCO HMDB0033676 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.1 CCCC(=O)SC HMDB0031191 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.1 CCCC(C)C=O HMDB0031578 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.1 CCCC(O)CC HMDB0031493 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.1 CCOC(C)CC HMDB0031326 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.1 CSC(C)CC=O HMDB0041491 [0,0,0,0,0,0|0,0,0]=0 7 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.1 CSS(=O)/C=C\C HMDB0032746 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.1 CSS(=O)CC=C HMDB0032744 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.1 CC(=O)CC=C HMDB0031606 [1,0,0,0,0,0|1,1,1]=4 11 B5R0.1 CC(C)=CC=O HMDB0012157 [1,0,0,0,0,0|0,0,2]=3 12 B5R0.1 CC(C)CC=O HMDB0006478 [1,0,0,0,0,0|0,0,0]=1 13 B5R0.1 CC(C)CCN HMDB0031659 [1,0,0,0,0,0|1,0,1]=3 14 B5R0.1 CC(C)CCS HMDB0033902 [1,0,0,0,0,0|0,1,1]=3 15 B5R0.1 CC(C)OC=O HMDB0040579 [1,0,0,0,0,0|1,0,0]=2 16 B5R0.1 CC(O)CCO HMDB0031320 [1,0,0,0,0,0|0,1,2]=4 17 B5R0.1 CC(O)CCS HMDB0041475 [1,0,0,0,0,0|0,2,1]=4 18 B5R0.1 CC(S)CCS HMDB0033552 [1,0,0,0,0,0|0,1,1]=3 19 B5R0.1 CCCC(C)O HMDB0031599 [1,0,0,0,0,0|1,1,1]=4 20 B5R0.1 CCCC(C)S HMDB0041010 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.1 CN(C)CCO HMDB0032231 [1,0,0,0,0,0|1,0,2]=4 22 B5R0.2 C=CCCC=O HMDB0032458 [1,0,0,0,0,0|1,0,1]=3 23 B5R0.2 CC/C=C\C=O HMDB0031601 [1,0,0,0,0,0|1,0,2]=4 24 B5R0.2 CCCCC#N HMDB0040173 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.2 CCCCC=O HMDB0031206 [1,0,0,0,0,0|1,0,0]=2 26 B5R0.2 CCCCCC HMDB0029600 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.2 CCCCCS HMDB0032457 [1,0,0,0,0,0|1,1,1]=4 28 B5R0.2 CCCOC=O HMDB0040253 [1,0,0,0,0,0|2,0,0]=3 29 B5R0.2 CCCSSC HMDB0031872 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.2 CSCCC=O HMDB0031857 [1,0,0,0,0,0|0,0,0]=1 31 B5R0.2 CSCCCO HMDB0031716 [1,0,0,0,0,0|0,0,2]=3 32 B5R0.2 CSCCSC HMDB0031708 [1,0,0,0,0,0|2,0,0]=3 33 B5R0.2 CSCSSC HMDB0031875 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.2 CSS/C=C\C HMDB0041391 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.2 CSSCC=C HMDB0041389 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.2 C[Se]SCC=C HMDB0030877 [1,0,0,0,0,0|2,1,0]=4 37 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,0,0,0,0,0|1,0,1]=3 38 B5R0.3 C/C=C(\C)CO HMDB0034465 [1,0,0,0,0,0|1,0,2]=4 39 B5R0.3 CC/C(C)=C/S HMDB0040347 [1,0,0,0,0,0|1,1,1]=4 40 B5R0.3 CCC(=O)SC HMDB0031192 [1,0,0,0,0,0|1,0,2]=4 41 B5R0.3 CCC(C)C=O HMDB0031526 [1,0,0,0,0,0|1,0,0]=2 42 B5R0.3 CCC(C)CN HMDB0032392 [1,0,0,0,0,0|2,0,0]=3 43 B5R0.3 CCC(C)CO HMDB0031527 [1,0,0,0,0,0|1,0,1]=3 44 B5R0.3 CCC(C)CS HMDB0035418 [1,0,0,0,0,0|1,1,0]=3 45 B5R0.3 CCC(O)C=C HMDB0031605 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.3 CCC(S)CS HMDB0041492 [1,0,0,0,0,0|2,1,0]=4 47 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,0,0,0,0,0|1,0,0]=2 48 B5R0.3 COC(C)OC HMDB0030061 [1,0,0,0,0,0|1,1,1]=4 49 B5R0.3 OC(C=O)C=O HMDB0040261 [1,0,0,0,0,0|3,0,0]=4 50 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,1,0,0,0,0|2,0,0]=3 51 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,1,0,0,0,0|1,0,0]=2 52 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,1,0,0,0,0|0,0,0]=1 53 B7R0.3 CCCCC(C)CC HMDB0031583 [0,1,0,0,0,0|2,0,1]=4 54 B7R0.3 CCSSC(C)SC HMDB0033046 [0,1,0,0,0,0|2,0,1]=4 55 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,1,0,0,0,0|1,0,2]=4 56 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [0,1,0,0,0,0|3,0,0]=4 57 B7R0.5 CCCC(C)C(C)C HMDB0037617 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,1,0,0,0,0|1,0,0]=2 59 B7R0.7 CCSC(C)CCO HMDB0032277 [0,1,0,0,0,0|0,0,2]=3 60 B7R0.7 CCSC(C)SSC HMDB0033057 [0,1,0,0,0,0|2,0,1]=4 61 B7R0.10 CCC(S)C(C)C=O HMDB0035176 [0,1,0,0,0,0|2,0,0]=3 62 B7R0.11 CCCC(C)(C)CC HMDB0031418 [0,1,0,0,0,0|2,0,1]=4 63 B7R0.12 CCC(SC)SSC HMDB0033042 [0,1,0,0,0,0|3,0,0]=4 64 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,0,0,1,0,0|1,0,2]=4 65 B7R1.2 CC1CC(S)=CS1 HMDB0039796 [0,0,0,1,0,0|0,1,1]=3 66 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [0,0,0,1,0,0|2,0,0]=3 67 B7R1.2 CC1CCC(=O)S1 HMDB0040150 [0,0,0,1,0,0|2,0,0]=3 68 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,0,0,1,0,0|2,0,1]=4 69 B7R1.2 CC1OCC(C)=N1 HMDB0040518 [0,0,0,1,0,0|2,1,0]=4 70 B7R1.2 CC1SCC(C)=N1 HMDB0040331 [0,0,0,1,0,0|2,0,0]=3 71 B7R1.3 CC1CCCCN1 HMDB0032416 [0,0,0,1,0,0|2,0,1]=4 72 B7R1.3 CC1OCCCS1 HMDB0039826 [0,0,0,1,0,0|2,0,1]=4 73 B7R1.3 CC1SCCSS1 HMDB0037290 [0,0,0,1,0,0|3,0,0]=4 74 B4R0.1 CC(C)C=O HMDB0031243 [2,0,0,0,0,0|0,0,0]=2 75 B4R0.1 CC(C)CN HMDB0034198 [2,0,0,0,0,0|1,0,0]=3 76 B4R0.1 CC(C)CS HMDB0031245 [2,0,0,0,0,0|0,1,0]=3 77 B4R0.1 CC(Cl)CO HMDB0031335 [2,0,0,0,0,0|1,0,1]=4 78 B4R0.1 CC(O)CO HMDB0001881 [2,0,0,0,0,0|0,1,1]=4 79 B4R0.1 CC(S)CS HMDB0031631 [2,0,0,0,0,0|0,1,0]=3 80 B4R0.1 CCC(C)N HMDB0032179 [2,0,0,0,0,0|1,0,1]=4 81 B4R0.1 CN(C)N=O HMDB0031419 [2,0,0,0,0,0|2,0,0]=4 82 B4R0.1 COC(C)=O HMDB0031523 [2,0,0,0,0,0|0,1,1]=4 83 B4R0.1 CSC(C)=O HMDB0031189 [2,0,0,0,0,0|0,0,1]=3 84 B4R0.1 CSC(C)C HMDB0040576 [2,0,0,0,0,0|0,0,0]=2 85 B4R0.1 CSS(C)=O HMDB0032739 [2,0,0,0,0,0|1,0,0]=3 86 B4R0.2 C/C=C\C=O HMDB0034233 [2,0,0,0,0,0|0,0,2]=4 87 B4R0.2 CCC=S=O HMDB0040346 [2,0,0,0,0,0|1,0,1]=4 88 B4R0.2 CCCCC HMDB0029603 [2,0,0,0,0,0|1,0,1]=4 89 B4R0.2 CCCCN HMDB0031321 [2,0,0,0,0,0|1,0,1]=4 90 B4R0.2 CCCCS HMDB0031322 [2,0,0,0,0,0|0,1,1]=4 91 B4R0.2 CCCSO HMDB0030299 [2,0,0,0,0,0|1,0,1]=4 92 B4R0.2 CCOC=O HMDB0031229 [2,0,0,0,0,0|1,0,0]=3 93 B4R0.2 CCON=O HMDB0031239 [2,0,0,0,0,0|2,0,0]=4 94 B4R0.2 CCSSC HMDB0032912 [2,0,0,0,0,0|1,0,1]=4 95 B4R0.2 CSCC=C HMDB0031653 [2,0,0,0,0,0|0,0,1]=3 96 B4R0.2 CSCC=O HMDB0031718 [2,0,0,0,0,0|0,0,0]=2 97 B4R0.2 CSCCO HMDB0032425 [2,0,0,0,0,0|0,0,1]=3 98 B4R0.2 CSCSC HMDB0031317 [2,0,0,0,0,0|1,0,1]=4 99 B4R0.2 C[Se]CC=C HMDB0030878 [2,0,0,0,0,0|0,1,1]=4 100 B4R0.2 OCCC=C HMDB0031324 [2,0,0,0,0,0|1,1,0]=4 101 B4R0.2 SCCCS HMDB0031632 [2,0,0,0,0,0|0,1,1]=4 102 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [1,1,0,0,0,0|0,0,2]=4 103 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [1,1,0,0,0,0|0,1,1]=4 104 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [1,1,0,0,0,0|0,0,2]=4 105 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [1,1,0,0,0,0|0,0,2]=4 106 B6R0.2 CC(C)CC(O)=O HMDB0000718 [1,1,0,0,0,0|0,0,0]=2 107 B6R0.2 CC(C)OC(C)=O HMDB0031241 [1,1,0,0,0,0|1,0,0]=3 108 B6R0.2 CC(N)CC(O)=O HMDB0031654 [1,1,0,0,0,0|1,0,0]=3 109 B6R0.2 CC(S)CC(C)=O HMDB0032376 [1,1,0,0,0,0|0,0,0]=2 110 B6R0.3 CC(C)C(S)CO HMDB0039781 [1,1,0,0,0,0|0,0,2]=4 111 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [1,1,0,0,0,0|0,0,1]=3 112 B6R0.4 CC(C)CN=C=S HMDB0032345 [1,1,0,0,0,0|0,1,1]=4 113 B6R0.4 CC(C)COC=O HMDB0031247 [1,1,0,0,0,0|0,0,0]=2 114 B6R0.5 CC(C)(S)CCO HMDB0036149 [1,1,0,0,0,0|0,0,2]=4 115 B6R0.6 C/C=C/CCC=O HMDB0040271 [1,1,0,0,0,0|1,0,0]=3 116 B6R0.6 C/C=C\CCC=O HMDB0033549 [1,1,0,0,0,0|1,0,0]=3 117 B6R0.6 CC/C=C\CC=O HMDB0031498 [1,1,0,0,0,0|1,0,1]=4 118 B6R0.6 CCC/C=C\C=O HMDB0040264 [1,1,0,0,0,0|1,0,1]=4 119 B6R0.6 CCC=CCC=O HMDB0031497 [1,1,0,0,0,0|1,0,1]=4 120 B6R0.6 CCCC=CC=O HMDB0031496 [1,1,0,0,0,0|1,0,1]=4 121 B6R0.6 CCCCOC=O HMDB0040575 [1,1,0,0,0,0|1,0,0]=3 122 B6R0.6 CCCCON=O HMDB0031329 [1,1,0,0,0,0|2,0,0]=4 123 B6R0.6 CSCCCC=O HMDB0037474 [1,1,0,0,0,0|0,0,0]=2 124 B6R0.6 CSCCCCO HMDB0041562 [1,1,0,0,0,0|0,0,2]=4 125 B6R0.6 CSCCN=C=S HMDB0038442 [1,1,0,0,0,0|0,1,1]=4 126 B6R0.6 CSCSCSC HMDB0032547 [1,1,0,0,0,0|2,0,0]=4 127 B6R0.6 CSSSCC=C HMDB0034416 [1,1,0,0,0,0|2,0,0]=4 128 B6R0.6 O=CCCCC=O HMDB0029599 [1,1,0,0,0,0|1,0,1]=4 129 B6R0.9 CCC(CC)C=O HMDB0031220 [1,1,0,0,0,0|1,0,0]=3 130 B8R0.2 CCC(C)C(=O)C(O)=O HMDB0000491 [0,2,0,0,0,0|1,0,1]=4 131 B8R0.2 CCC(C)C(N)C(O)=O HMDB0033923 [0,2,0,0,0,0|1,0,0]=3 132 B8R0.2 CC[C@@H](C)[C@@H](O)C(O)=O HMDB0000317 [0,2,0,0,0,0|1,0,0]=3 133 B8R0.2 CC[C@H](C)[C@H](N)C(O)=O HMDB0000172 [0,2,0,0,0,0|1,0,0]=3 134 B8R0.5 CCCC(C)OC(C)=O HMDB0031600 [0,2,0,0,0,0|2,0,0]=4 135 B8R0.5 CCOC(C)OC(C)=O HMDB0032158 [0,2,0,0,0,0|1,1,0]=4 136 B8R0.16 COC(CC(C)=O)OC HMDB0033851 [0,2,0,0,0,0|0,1,0]=3 137 B8R0.19 COC(=O)CC(C)SC HMDB0032410 [0,2,0,0,0,0|0,0,0]=2 138 B8R0.23 CC(OC(C)=O)C(C)=O HMDB0033698 [0,2,0,0,0,0|2,0,0]=4 139 B8R0.34 CSC(C)(C)CC(C)=O HMDB0037621 [0,2,0,0,0,0|0,0,0]=2 140 B8R0.6 CSC(C)SSCC=C HMDB0032115 [0,2,0,0,0,0|1,0,0]=3 141 B8R0.9 C/C=C(/C)CCC(C)=O HMDB0031591 [0,2,0,0,0,0|1,0,1]=4 142 B8R0.9 CCC(C)COC(C)=O HMDB0034166 [0,2,0,0,0,0|1,0,0]=3 143 B8R0.22 CCCC(CC=O)SC HMDB0040186 [0,2,0,0,0,0|0,0,0]=2 144 B8R0.22 CCCC(CCO)SC HMDB0040153 [0,2,0,0,0,0|0,0,2]=4 145 B6R1.2 CC1CC=CS1 HMDB0033564 [1,0,0,1,0,0|1,0,0]=3 146 B6R1.2 CC1CCC=C1 HMDB0031544 [1,0,0,1,0,0|1,0,1]=4 147 B6R1.2 CC1CCCC1 HMDB0031542 [1,0,0,1,0,0|1,0,1]=4 148 B6R1.2 CC1CNC=C1 HMDB0033529 [1,0,0,1,0,0|1,0,1]=4 149 B6R1.2 CC1COC=C1 HMDB0037788 [1,0,0,1,0,0|0,0,2]=4 150 B6R1.2 SC1CCCC1 HMDB0039771 [1,0,0,1,0,0|1,0,1]=4 151 B6R1.3 N#CCC1CS1 HMDB0038624 [1,0,0,1,0,0|1,0,1]=4 152 B6R1.1 C1CSCCS1 HMDB0031474 [1,0,0,1,0,0|2,0,0]=4 153 B6R1.1 C1CSCSC1 HMDB0031473 [1,0,0,1,0,0|0,1,1]=4 154 B8R1.1 COC1CCC(=O)N1 HMDB0034208 [0,1,0,1,0,0|1,1,0]=4 155 B8R1.4 CC1CCCC(=O)C1 HMDB0033667 [0,1,0,1,0,0|1,0,0]=3 156 B8R1.18 CC1OC(=O)C(C)=C1 HMDB0039778 [0,1,0,1,0,0|2,0,0]=4 157 B8R1.18 CC1SC(C)C(C)=N1 HMDB0038973 [0,1,0,1,0,0|2,0,0]=4 158 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,1,0,1,0,0|1,0,0]=3 159 B8R1.50 CC1=C(O)C(=O)CS1 HMDB0033548 [0,1,0,1,0,0|0,0,2]=4 160 B8R1.50 CC1=C(S)C(=O)CS1 HMDB0039828 [0,1,0,1,0,0|0,0,2]=4 161 B8R1.50 CC1CCC(=O)C1=O HMDB0031543 [0,1,0,1,0,0|1,0,1]=4 162 B8R1.50 CC1SC=C(O)C1S HMDB0039797 [0,1,0,1,0,0|0,0,2]=4 163 B8R1.8 CCCC1NCCS1 HMDB0040058 [0,1,0,1,0,0|1,0,1]=4