0 B7R0.1 CC/C=C\CCC=O HMDB0031483 [0,0,0,0,0,0|0,1,3]=4 1 B7R0.1 CC/C=C\CCCO HMDB0031405 [0,0,0,0,0,0|0,1,2]=3 2 B7R0.1 CCCC/C=C/C=C HMDB0040966 [0,0,0,0,0,0|1,0,3]=4 3 B7R0.1 CCCC/C=C/C=O HMDB0033827 [0,0,0,0,0,0|0,1,3]=4 4 B7R0.1 CCCCCCC=C HMDB0032449 [0,0,0,0,0,0|1,0,1]=2 5 B7R0.1 CCCCCCC=O HMDB0031475 [0,0,0,0,0,0|0,1,1]=2 6 B7R0.1 CCCCCCCO HMDB0031479 [0,0,0,0,0,0|0,1,0]=1 7 B7R0.1 CCCCCCCS HMDB0032304 [0,0,0,0,0,0|0,0,0]=0 8 B7R0.1 CCCCCCOC HMDB0032407 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.1 CCCCCN=C=S HMDB0038433 [0,0,0,0,0,0|1,0,2]=3 10 B7R0.1 CCCCCOC=O HMDB0040327 [0,0,0,0,0,0|1,1,1]=3 11 B7R0.1 CCCCCSSC HMDB0031161 [0,0,0,0,0,0|3,0,0]=3 12 B7R0.1 CCCCOCCO HMDB0031327 [0,0,0,0,0,0|1,1,0]=2 13 B7R0.1 CCCCSSCC HMDB0032180 [0,0,0,0,0,0|3,0,0]=3 14 B7R0.1 CCCSSCC=C HMDB0033912 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.1 CCCSSCCC HMDB0031472 [0,0,0,0,0,0|3,0,0]=3 16 B7R0.1 CCSCSSCC HMDB0033056 [0,0,0,0,0,0|4,0,0]=4 17 B7R0.1 CSCCCN=C=S HMDB0034370 [0,0,0,0,0,0|2,0,2]=4 18 B7R0.1 SCCCCCCS HMDB0031709 [0,0,0,0,0,0|1,0,0]=1 19 B6R0.6 C/C=C\CCCO HMDB0031502 [1,0,0,0,0,0|0,1,2]=4 20 B6R0.6 CC/C=C\CCO HMDB0030003 [1,0,0,0,0,0|0,1,2]=4 21 B6R0.6 CCC/C=C/CO HMDB0030952 [1,0,0,0,0,0|0,1,2]=4 22 B6R0.6 CCCCCCC HMDB0031447 [1,0,0,0,0,0|0,0,0]=1 23 B6R0.6 CCCCCCN HMDB0032323 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.6 CCCCCCO HMDB0012971 [1,0,0,0,0,0|0,1,0]=2 25 B6R0.6 CCCCCCS HMDB0039806 [1,0,0,0,0,0|0,0,0]=1 26 B6R0.6 CCCCCSS HMDB0031160 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.6 CCCCN=C=S HMDB0031328 [1,0,0,0,0,0|1,0,2]=4 28 B6R0.6 CCCCOC=O HMDB0040575 [1,0,0,0,0,0|1,1,1]=4 29 B6R0.6 CCCCON=O HMDB0031329 [1,0,0,0,0,0|2,1,0]=4 30 B6R0.6 CCCS/C=C/C HMDB0040244 [1,0,0,0,0,0|1,0,2]=4 31 B6R0.6 CCCSCCC HMDB0031431 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.6 CCCSSCC HMDB0033053 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.6 CCCSSSC HMDB0031871 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.6 CCSSCSC HMDB0033047 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.6 CCSSSCC HMDB0039524 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.6 CSCCCC=O HMDB0037474 [1,0,0,0,0,0|1,1,1]=4 37 B6R0.6 CSCCCCO HMDB0041562 [1,0,0,0,0,0|1,1,0]=3 38 B6R0.6 CSCSCSC HMDB0032547 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.6 NCCNCCN HMDB0031413 [1,0,0,0,0,0|3,0,0]=4 40 B8R0.1 CCCCC(=O)OCC HMDB0040297 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.1 CCCCC(O)/C=C/C HMDB0031300 [0,1,0,0,0,0|1,0,2]=4 42 B8R0.1 CCCOC(=O)CCC HMDB0039618 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.1 CCCSS(=O)CCC HMDB0034394 [0,1,0,0,0,0|3,0,0]=4 44 B8R0.4 C/C=C\CCCCC=O HMDB0039769 [0,1,0,0,0,0|0,1,2]=4 45 B8R0.4 CC/C=C/CCCC=O HMDB0039770 [0,1,0,0,0,0|0,1,2]=4 46 B8R0.4 CC/C=C\CCCCO HMDB0031298 [0,1,0,0,0,0|0,1,1]=3 47 B8R0.4 CCCC/C=C/CCO HMDB0035768 [0,1,0,0,0,0|0,1,1]=3 48 B8R0.4 CCCC/C=C\CCO HMDB0035231 [0,1,0,0,0,0|0,1,1]=3 49 B8R0.4 CCCCC/C=C\C=O HMDB0030961 [0,1,0,0,0,0|0,1,2]=4 50 B8R0.4 CCCCC/C=C\CO HMDB0031296 [0,1,0,0,0,0|0,1,1]=3 51 B8R0.4 CCCCCCCC=C HMDB0031270 [0,1,0,0,0,0|1,0,0]=2 52 B8R0.4 CCCCCCCCC HMDB0029595 [0,1,0,0,0,0|1,0,0]=2 53 B8R0.4 CCCCCCCCO HMDB0001183 [0,1,0,0,0,0|0,1,0]=2 54 B8R0.4 CCCCCCN=C=S HMDB0038432 [0,1,0,0,0,0|0,0,2]=3 55 B8R0.4 CCCCCCOC=O HMDB0032874 [0,1,0,0,0,0|0,1,1]=3 56 B8R0.4 CCCCSCCCC HMDB0031660 [0,1,0,0,0,0|1,0,0]=2 57 B8R0.4 CCCCSSCCC HMDB0033051 [0,1,0,0,0,0|2,0,0]=3 58 B8R0.4 CCCSSSCCC HMDB0032825 [0,1,0,0,0,0|3,0,0]=4 59 B8R0.4 CSCCCCN=C=S HMDB0033764 [0,1,0,0,0,0|1,0,2]=4 60 B8R0.4 CSCCCCSC#N HMDB0038446 [0,1,0,0,0,0|2,0,1]=4 61 B8R0.6 CCCCCC(=O)C=C HMDB0031309 [0,1,0,0,0,0|1,0,2]=4 62 B8R0.6 CCCCCC(=O)CC HMDB0031295 [0,1,0,0,0,0|1,0,1]=3 63 B8R0.6 CCCCCC(=O)OC HMDB0035238 [0,1,0,0,0,0|2,0,1]=4 64 B8R0.6 CCCCCC(=O)SC HMDB0039465 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.6 CCCCCC(O)C=C HMDB0031299 [0,1,0,0,0,0|1,0,1]=3 66 B8R0.6 CCCCCC(O)CC HMDB0030070 [0,1,0,0,0,0|1,0,0]=2 67 B8R0.6 CCCCCC(S)SC HMDB0039783 [0,1,0,0,0,0|2,0,0]=3 68 B8R0.6 CCCCOC(=O)CC HMDB0030052 [0,1,0,0,0,0|2,0,1]=4 69 B8R0.6 CCCCOC(C)OC HMDB0037636 [0,1,0,0,0,0|3,0,0]=4 70 B8R0.7 CC(C)CCCN=C=S HMDB0038435 [0,1,0,0,0,0|1,0,2]=4 71 B8R0.7 CC(O)CCCCC=C HMDB0037181 [0,1,0,0,0,0|1,0,1]=3 72 B8R0.7 CCCC/C=C/C(C)O HMDB0032450 [0,1,0,0,0,0|0,1,2]=4 73 B8R0.7 CCCCCCC(C)=O HMDB0031294 [0,1,0,0,0,0|0,1,1]=3 74 B8R0.7 CCCCCCC(C)C HMDB0031556 [0,1,0,0,0,0|1,0,0]=2 75 B8R0.7 CCCCCCC(C)O HMDB0034261 [0,1,0,0,0,0|0,1,0]=2 76 B8R0.7 CCCCCCC(O)=O HMDB0000666 [0,1,0,0,0,0|0,1,1]=3 77 B8R0.7 CCCCCOC(C)=O HMDB0039095 [0,1,0,0,0,0|1,1,1]=4 78 B8R0.7 CCCCSSC(C)C HMDB0033050 [0,1,0,0,0,0|3,0,0]=4 79 B8R1.2 O=CN1CCCCC1 HMDB0031702 [0,0,0,1,0,0|1,1,1]=4 80 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,0,0,1,0,0|0,1,1]=3 81 B8R1.8 CCCC1NCCS1 HMDB0040058 [0,0,0,1,0,0|1,0,0]=2 82 B8R1.11 CCC1SCCC1=O HMDB0040238 [0,0,0,1,0,0|1,1,1]=4 83 B8R1.36 N#CCCCC1CS1 HMDB0031337 [0,0,0,1,0,0|1,0,1]=3 84 B5R0.2 CCCCC#N HMDB0040173 [2,0,0,0,0,0|1,0,1]=4 85 B5R0.2 CCCCC=O HMDB0031206 [2,0,0,0,0,0|0,1,1]=4 86 B5R0.2 CCCCCC HMDB0029600 [2,0,0,0,0,0|0,0,0]=2 87 B5R0.2 CCCCCS HMDB0032457 [2,0,0,0,0,0|0,0,0]=2 88 B5R0.2 CCCSSC HMDB0031872 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.2 CCOCCO HMDB0031213 [2,0,0,0,0,0|1,1,0]=4 90 B5R0.2 CCSSCC HMDB0029572 [2,0,0,0,0,0|2,0,0]=4 91 B5R0.2 CSCCCO HMDB0031716 [2,0,0,0,0,0|1,1,0]=4 92 B5R0.2 CSCCSC HMDB0031708 [2,0,0,0,0,0|2,0,0]=4 93 B7R0.3 CCCCC(=O)CC HMDB0031482 [1,1,0,0,0,0|0,0,1]=3 94 B7R0.3 CCCCC(=O)OC HMDB0031207 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.3 CCCCC(C)C=O HMDB0040191 [1,1,0,0,0,0|0,1,1]=4 96 B7R0.3 CCCCC(C)CC HMDB0031583 [1,1,0,0,0,0|0,0,0]=2 97 B7R0.3 CCCCC(O)CC HMDB0031481 [1,1,0,0,0,0|0,0,0]=2 98 B7R0.3 CCCOC(=O)CC HMDB0030059 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.3 CCCSC(S)CC HMDB0040056 [1,1,0,0,0,0|1,0,0]=3 100 B7R0.4 CC(O)CCCCO HMDB0031490 [1,1,0,0,0,0|0,1,0]=3 101 B7R0.4 CC/C=C\CC(C)O HMDB0041320 [1,1,0,0,0,0|0,0,2]=4 102 B7R0.4 CCCCCC(C)O HMDB0033908 [1,1,0,0,0,0|0,0,0]=2 103 B7R0.4 CCCCCC(C)S HMDB0032303 [1,1,0,0,0,0|0,0,0]=2 104 B7R0.4 CCCCCC(O)=O HMDB0000535 [1,1,0,0,0,0|0,1,1]=4 105 B7R0.4 CCCCNC(C)=O HMDB0031651 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.4 CCCCOC(C)=O HMDB0031325 [1,1,0,0,0,0|1,0,1]=4 107 B7R0.4 CCCNCC(C)C HMDB0031244 [1,1,0,0,0,0|1,0,0]=3 108 B7R0.4 CSSCCC(C)C HMDB0032408 [1,1,0,0,0,0|2,0,0]=4 109 B7R0.7 CCCC(=O)OCC HMDB0033889 [1,1,0,0,0,0|1,0,1]=4 110 B7R0.7 CCCC(C)CC=O HMDB0032405 [1,1,0,0,0,0|0,1,1]=4 111 B7R0.7 CCCC(S)CCO HMDB0040152 [1,1,0,0,0,0|0,1,0]=3 112 B7R0.7 CCOC(=O)CCS HMDB0040410 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.7 CCOC(C)OCC HMDB0031644 [1,1,0,0,0,0|2,0,0]=4 114 B7R0.7 CCSC(C)CCO HMDB0032277 [1,1,0,0,0,0|1,1,0]=4 115 B9R0.5 CC/C=C\CC(O)CCO HMDB0030368 [0,2,0,0,0,0|0,1,1]=4 116 B9R0.5 CCCCCC(=O)CC=C HMDB0035927 [0,2,0,0,0,0|1,0,1]=4 117 B9R0.5 CCCCCC(=O)CCC HMDB0031268 [0,2,0,0,0,0|1,0,0]=3 118 B9R0.5 CCCCCC(=O)CCO HMDB0031290 [0,2,0,0,0,0|0,1,0]=3 119 B9R0.5 CCCCCC(=O)OCC HMDB0040209 [0,2,0,0,0,0|1,0,1]=4 120 B9R0.5 CCCCCC(O)CCO HMDB0029359 [0,2,0,0,0,0|0,1,0]=3 121 B9R0.5 CCCCOC(=O)CCC HMDB0039620 [0,2,0,0,0,0|1,0,1]=4 122 B9R0.5 CCCCOC(C)OCC HMDB0037635 [0,2,0,0,0,0|2,0,0]=4 123 B9R0.5 CCOC(=O)CCCSC HMDB0037620 [0,2,0,0,0,0|1,0,1]=4 124 B9R0.18 CCCCC(=O)OCCC HMDB0040296 [0,2,0,0,0,0|1,0,1]=4 125 B9R0.18 CCCC[C@H](S)CCOC HMDB0032380 [0,2,0,0,0,0|0,1,0]=3 126 B9R0.35 CCCC(O)C(=O)CCC HMDB0035457 [0,2,0,0,0,0|1,0,1]=4 127 B9R0.40 CCCCC(CC=O)SC HMDB0032426 [0,2,0,0,0,0|0,1,1]=4 128 B9R0.2 CC(=O)CCCCCC=C HMDB0035926 [0,2,0,0,0,0|1,0,1]=4 129 B9R0.2 CCCCCCCC(C)=O HMDB0031266 [0,2,0,0,0,0|0,1,0]=3 130 B9R0.2 CCCCCCCC(C)O HMDB0033916 [0,2,0,0,0,0|0,1,0]=3 131 B9R0.2 CCCCCCCC(O)=O HMDB0000482 [0,2,0,0,0,0|0,1,0]=3 132 B9R0.2 CCCCCCOC(C)=O HMDB0029980 [0,2,0,0,0,0|0,1,1]=4 133 B9R0.45 CC/C=C\CCCCC=O HMDB0030958 [0,2,0,0,0,0|0,1,1]=4 134 B9R0.45 CC/C=C\CCCCCO HMDB0040581 [0,2,0,0,0,0|0,1,0]=3 135 B9R0.45 CCCC/C=C/CCC=O HMDB0032535 [0,2,0,0,0,0|0,1,1]=4 136 B9R0.45 CCCCC/C=C/CCO HMDB0041601 [0,2,0,0,0,0|0,1,0]=3 137 B9R0.45 CCCCC/C=C\CCO HMDB0030959 [0,2,0,0,0,0|0,1,0]=3 138 B9R0.45 CCCCCC/C=C/CO HMDB0041498 [0,2,0,0,0,0|0,1,0]=3 139 B9R0.45 CCCCCC/C=C\C=O HMDB0031269 [0,2,0,0,0,0|0,1,1]=4 140 B9R0.45 CCCCCC/C=C\CO HMDB0041499 [0,2,0,0,0,0|0,1,0]=3 141 B9R0.45 CCCCCCCCCC HMDB0031450 [0,2,0,0,0,0|1,0,0]=3 142 B9R0.45 CCCCCCCCCO HMDB0031265 [0,2,0,0,0,0|0,1,0]=3 143 B9R0.45 CCCCCCCOC=O HMDB0034459 [0,2,0,0,0,0|0,1,0]=3 144 B9R0.45 CCCCSSCCCC HMDB0029569 [0,2,0,0,0,0|1,0,0]=3 145 B9R0.45 CSCCCCCCC#N HMDB0031890 [0,2,0,0,0,0|0,0,1]=3 146 B9R0.45 CSCCCCCN=C=S HMDB0031577 [0,2,0,0,0,0|0,0,2]=4 147 B9R0.45 NCCNCCNCCN HMDB0032466 [0,2,0,0,0,0|2,0,0]=4 148 B9R0.45 SCCCCCCCCS HMDB0040348 [0,2,0,0,0,0|0,0,0]=2 149 B9R0.46 CCC(=O)CCCCC=C HMDB0034758 [0,2,0,0,0,0|1,0,1]=4 150 B9R0.46 CCCCCCC(=O)CC HMDB0031267 [0,2,0,0,0,0|1,0,0]=3 151 B9R0.46 CCCCCCC(=O)OC HMDB0031478 [0,2,0,0,0,0|0,1,1]=4 152 B9R0.46 CCCCCCC(C)C=O HMDB0031684 [0,2,0,0,0,0|0,1,0]=3 153 B9R0.46 CCCCCCC(O)C=C HMDB0034152 [0,2,0,0,0,0|0,1,0]=3 154 B9R0.46 CCCCCCC(O)CC HMDB0031732 [0,2,0,0,0,0|0,1,0]=3 155 B9R0.46 CCCCCOC(=O)CC HMDB0031638 [0,2,0,0,0,0|1,0,1]=4 156 B9R0.46 CCCCCOC(C)OC HMDB0038679 [0,2,0,0,0,0|1,1,0]=4 157 B9R0.1 CC(CO)CCCC(C)=C HMDB0037304 [0,2,0,0,0,0|0,1,1]=4 158 B9R0.47 CCCCCC(C)C(O)=O HMDB0031587 [0,2,0,0,0,0|0,1,1]=4 159 B9R0.47 CCCCCC(O)C(C)=O HMDB0032335 [0,2,0,0,0,0|0,1,1]=4 160 B9R0.55 CC(C)CCCCC(O)=O HMDB0031588 [0,2,0,0,0,0|0,1,1]=4 161 B7R1.1 OCC1CCCO1 HMDB0031175 [1,0,0,1,0,0|1,1,0]=4 162 B7R1.3 CC1CCCCN1 HMDB0032416 [1,0,0,1,0,0|1,0,0]=3 163 B7R1.3 CC1OCCCS1 HMDB0039826 [1,0,0,1,0,0|1,0,0]=3 164 B7R1.3 CC1SCCSS1 HMDB0037290 [1,0,0,1,0,0|2,0,0]=4 165 B7R1.3 NC1CCCCC1 HMDB0031404 [1,0,0,1,0,0|1,0,0]=3 166 B7R1.4 CC1OCCC1O HMDB0039799 [1,0,0,1,0,0|1,1,0]=4 167 B7R1.4 CC1OCCC1S HMDB0036138 [1,0,0,1,0,0|1,0,0]=3 168 B7R1.4 CC1SCCC1O HMDB0035244 [1,0,0,1,0,0|1,1,0]=4 169 B7R1.4 CC1SCCC1S HMDB0039790 [1,0,0,1,0,0|1,0,0]=3 170 B7R1.7 N#CCCC1CS1 HMDB0038460 [1,0,0,1,0,0|1,0,1]=4 171 B9R1.7 CCCC1CCC(=O)O1 HMDB0031681 [0,1,0,1,0,0|0,1,1]=4 172 B9R1.8 CCCC1CCCCN1 HMDB0030285 [0,1,0,1,0,0|1,0,0]=3 173 B9R1.8 O=COC1CCCCC1 HMDB0031351 [0,1,0,1,0,0|0,1,1]=4 174 B9R1.12 CCCCC1NCCS1 HMDB0040116 [0,1,0,1,0,0|0,0,0]=2 175 B9R1.3 CC1NCCC(O)C1O HMDB0036382 [0,1,0,1,0,0|1,1,0]=4 176 B9R1.21 CCC1CCC(CC)O1 HMDB0029574 [0,1,0,1,0,0|1,0,0]=3 177 B9R1.6 CC(C)C1CCCCC1 HMDB0038191 [0,1,0,1,0,0|1,0,0]=3 178 B9R1.6 OC(=O)C1CCCCC1 HMDB0031342 [0,1,0,1,0,0|0,1,1]=4 179 B9R1.13 CC(C)CC1NCCS1 HMDB0040117 [0,1,0,1,0,0|1,0,0]=3