0 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,0,0,0,0,0|0,1,0]=1 2 B7R0.3 CCC(=O)SCC=C HMDB0037493 [0,0,0,0,0,0|0,0,0]=0 3 B7R0.3 CCCCC(=O)CC HMDB0031482 [0,0,0,0,0,0|1,0,2]=3 4 B7R0.3 CCCCC(=O)OC HMDB0031207 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,0,0,0,0,0|0,1,2]=3 6 B7R0.3 CCCSC(S)CC HMDB0040056 [0,0,0,0,0,0|0,1,3]=4 7 B7R0.3 COC(=O)CCC=C HMDB0040328 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.3 COC(=O)CCSC HMDB0034377 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [1,0,0,0,0,0|0,0,2]=3 10 B6R0.1 CCC(=O)CSC HMDB0037193 [1,0,0,0,0,0|1,0,1]=3 11 B6R0.1 CCCC(=O)OC HMDB0033890 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.1 CCCC(=O)SC HMDB0031191 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.1 CCOC(=O)CC HMDB0030058 [1,0,0,0,0,0|0,1,1]=3 14 B6R0.1 COC(=O)CSC HMDB0035646 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.1 CSS(=O)CC=C HMDB0032744 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 C/C=C\SS(C)=O HMDB0032747 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.4 CC(=O)OCCN HMDB0038394 [1,0,0,0,0,0|1,1,1]=4 18 B6R0.4 CCCOC(C)=O HMDB0034237 [1,0,0,0,0,0|0,1,2]=4 19 B6R0.4 CCCSC(C)=O HMDB0033856 [1,0,0,0,0,0|0,0,2]=3 20 B6R0.4 CS(=O)SCC=C HMDB0032745 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.4 CSCCC(C)=O HMDB0031316 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.4 OC(=O)CCC=C HMDB0031602 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.4 OC(=O)CCC=O HMDB0001259 [1,0,0,0,0,0|3,0,0]=4 24 B6R0.6 C/C=C/CCC=O HMDB0040271 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [1,0,0,0,0,0|0,0,3]=4 26 B6R0.6 C/C=C\CCC=O HMDB0033549 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.6 C=CCSCC=C HMDB0036491 [1,0,0,0,0,0|0,0,3]=4 28 B6R0.6 CC/C=C\CC=O HMDB0031498 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.6 CC/C=C\CCO HMDB0030003 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.6 CCC=CCC=O HMDB0031497 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.6 CCCS/C=C/C HMDB0040244 [1,0,0,0,0,0|0,0,3]=4 32 B6R0.6 CCCSCCC HMDB0031431 [1,0,0,0,0,0|0,0,3]=4 33 B6R0.6 CCCSSCC HMDB0033053 [1,0,0,0,0,0|1,0,2]=4 34 B6R0.6 CCSSCSC HMDB0033047 [1,0,0,0,0,0|2,0,1]=4 35 B6R0.6 CSSSCC=C HMDB0034416 [1,0,0,0,0,0|2,0,0]=3 36 B8R0.1 C/C=C/S(=O)SCC=C HMDB0032750 [0,1,0,0,0,0|1,0,1]=3 37 B8R0.1 C/C=C\C(=O)OCC=C HMDB0032067 [0,1,0,0,0,0|0,1,1]=3 38 B8R0.1 C/C=C\S(=O)SCC=C HMDB0032752 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.1 C=CCSS(=O)CC=C HMDB0033963 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.1 CCCC(=O)OCC=C HMDB0040591 [0,1,0,0,0,0|0,1,0]=2 41 B8R0.1 CCCC(=O)OCSC HMDB0038299 [0,1,0,0,0,0|1,1,1]=4 42 B8R0.1 CCCCC(=O)OCC HMDB0040297 [0,1,0,0,0,0|1,0,2]=4 43 B8R0.1 CCCOC(=O)CCC HMDB0039618 [0,1,0,0,0,0|0,1,2]=4 44 B8R0.1 CCCS(=O)S/C=C\C HMDB0032748 [0,1,0,0,0,0|1,0,2]=4 45 B8R0.1 CCCS(=O)SCC=C HMDB0032741 [0,1,0,0,0,0|1,0,0]=2 46 B8R0.1 CCCSS(=O)CCC HMDB0034394 [0,1,0,0,0,0|1,0,2]=4 47 B8R0.1 CCOC(=O)CCC=C HMDB0031603 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.1 CCOC(=O)CCSC HMDB0040413 [0,1,0,0,0,0|2,0,1]=4 49 B8R0.3 CCCC(=O)C(=O)CC HMDB0031477 [0,1,0,0,0,0|1,0,2]=4 50 B8R0.6 CCC(C)SS/C=C/C HMDB0034426 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.6 CCC/C=C/C(=O)CC HMDB0032451 [0,1,0,0,0,0|1,0,2]=4 52 B8R0.6 CCCCCC(=O)CC HMDB0031295 [0,1,0,0,0,0|1,0,2]=4 53 B8R0.6 CCCCOC(=O)CC HMDB0030052 [0,1,0,0,0,0|0,1,2]=4 54 B8R0.6 COC(=O)/C=C/C=C/C HMDB0029582 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.6 CSC(C)SSCC=C HMDB0032115 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.8 CC(O)C(=O)NCCO HMDB0032356 [0,1,0,0,0,0|2,0,1]=4 57 B8R0.8 CCCCC(=O)C(C)C HMDB0032402 [0,1,0,0,0,0|1,0,2]=4 58 B8R0.8 CCCOC(=O)C(C)C HMDB0036209 [0,1,0,0,0,0|0,1,2]=4 59 B8R0.8 CCCOC(=O)C(C)S HMDB0032495 [0,1,0,0,0,0|0,1,2]=4 60 B8R0.9 CCC(=O)OCC(C)C HMDB0034239 [0,1,0,0,0,0|0,1,2]=4 61 B8R0.9 COC(=O)CCC(C)=O HMDB0041602 [0,1,0,0,0,0|2,0,1]=4 62 B8R1.1 CCC1=NC(C)=CS1 HMDB0029730 [0,0,0,1,0,0|1,0,2]=4 63 B8R1.1 COC1CCC(=O)N1 HMDB0034208 [0,0,0,1,0,0|2,0,1]=4 64 B8R1.2 CCC1=CC=CN=C1 HMDB0029734 [0,0,0,1,0,0|3,0,0]=4 65 B8R1.2 CCC1=CN=CC=N1 HMDB0031849 [0,0,0,1,0,0|3,0,0]=4 66 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,0,0,1,0,0|1,0,2]=4 67 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,0,0,1,0,0|1,0,2]=4 68 B5R0.1 CC(=O)CC=C HMDB0031606 [2,0,0,0,0,0|0,0,0]=2 69 B5R0.1 CC(=O)CCS HMDB0041015 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.1 CC(=O)OC=C HMDB0031209 [2,0,0,0,0,0|0,1,0]=3 71 B5R0.1 CCCC(C)=O HMDB0034235 [2,0,0,0,0,0|0,0,2]=4 72 B5R0.1 CCNC(C)=O HMDB0031215 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.1 CCOC(C)=O HMDB0031217 [2,0,0,0,0,0|0,1,1]=4 74 B5R0.1 CCSC(C)=O HMDB0031190 [2,0,0,0,0,0|0,0,1]=3 75 B5R0.1 CSCC(C)=O HMDB0040170 [2,0,0,0,0,0|1,0,1]=4 76 B5R0.2 C=C/C=C\C=O HMDB0031597 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.2 C=CCCC=O HMDB0032458 [2,0,0,0,0,0|1,0,0]=3 78 B5R0.2 C=CCSC#N HMDB0029755 [2,0,0,0,0,0|1,0,1]=4 79 B5R0.2 CC/C=C\C=O HMDB0031601 [2,0,0,0,0,0|1,0,1]=4 80 B5R0.2 CC/C=C\CO HMDB0031604 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.2 CCCCC=O HMDB0031206 [2,0,0,0,0,0|1,0,1]=4 82 B5R0.2 CCSSC=C HMDB0033052 [2,0,0,0,0,0|1,0,0]=3 83 B5R0.2 CCSSCC HMDB0029572 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.2 CSSCC=C HMDB0041389 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.2 C[Se]SCC=C HMDB0030877 [2,0,0,0,0,0|1,0,0]=3 86 B5R0.3 BrCC(=O)CI HMDB0040190 [2,0,0,0,0,0|2,0,0]=4 87 B5R0.3 CC/C(C)=C/S HMDB0040347 [2,0,0,0,0,0|2,0,0]=4 88 B5R0.3 CCC(=O)C=C HMDB0031607 [2,0,0,0,0,0|0,0,0]=2 89 B5R0.3 CCC(=O)CO HMDB0031507 [2,0,0,0,0,0|1,0,0]=3 90 B5R0.3 CCC(=O)OC HMDB0030062 [2,0,0,0,0,0|0,1,0]=3 91 B5R0.3 CCC(=O)SC HMDB0031192 [2,0,0,0,0,0|0,0,0]=2 92 B5R0.3 CCC(O)C=C HMDB0031605 [2,0,0,0,0,0|0,0,2]=4 93 B5R0.3 COC(=O)C=C HMDB0033977 [2,0,0,0,0,0|1,0,0]=3 94 B5R0.3 COC(=O)OC HMDB0029580 [2,0,0,0,0,0|1,1,0]=4 95 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [1,1,0,0,0,0|0,1,1]=4 96 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [1,1,0,0,0,0|0,1,1]=4 97 B7R0.5 CCOC(=O)C(C)O HMDB0040735 [1,1,0,0,0,0|0,1,1]=4 98 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [1,1,0,0,0,0|0,1,1]=4 99 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [1,1,0,0,0,0|0,0,2]=4 100 B7R0.7 CCCC(=O)OCC HMDB0033889 [1,1,0,0,0,0|0,0,2]=4 101 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [1,1,0,0,0,0|0,0,2]=4 102 B7R0.7 CCOC(=O)CCS HMDB0040410 [1,1,0,0,0,0|0,1,1]=4 103 B7R0.7 CCOC(=O)CSC HMDB0040263 [1,1,0,0,0,0|0,1,1]=4 104 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.4 CC(=O)CCCC=O HMDB0033568 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.6 CC(=C)CCC(C)=O HMDB0031551 [1,1,0,0,0,0|1,0,0]=3 107 B7R0.6 CC(=O)COC(C)=O HMDB0034466 [1,1,0,0,0,0|0,1,1]=4 108 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [1,1,0,0,0,0|2,0,0]=4 109 B7R0.1 C/C=C\SS/C=C\C HMDB0041390 [1,1,0,0,0,0|1,0,1]=4 110 B7R0.1 C/C=C\SSCC=C HMDB0041393 [1,1,0,0,0,0|0,0,1]=3 111 B7R0.1 C=CCSSCC=C HMDB0033966 [1,1,0,0,0,0|1,0,1]=4 112 B7R0.1 CC/C=C\CCC=O HMDB0031483 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.1 CCCCCCC=C HMDB0032449 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.1 CCCSS/C=C\C HMDB0041392 [1,1,0,0,0,0|1,0,1]=4 115 B7R0.1 CCCSSCC=C HMDB0033912 [1,1,0,0,0,0|0,0,1]=3 116 B7R0.1 CSSSSCC=C HMDB0036350 [1,1,0,0,0,0|2,0,0]=4 117 B9R0.4 CC(C)CC(=O)OCC=C HMDB0038036 [0,2,0,0,0,0|0,1,0]=3 118 B9R0.5 CCOC(=O)/C=C/C=C/C HMDB0040463 [0,2,0,0,0,0|1,0,1]=4 119 B9R0.5 CCOC(=O)CCCC=C HMDB0032267 [0,2,0,0,0,0|1,0,0]=3 120 B9R0.8 C/C=C(/C)C(=O)OCC=C HMDB0037625 [0,2,0,0,0,0|0,1,1]=4 121 B9R0.8 CCC(C)C(=O)SCSC HMDB0031714 [0,2,0,0,0,0|1,0,1]=4 122 B9R0.18 CCCCC(=O)OCC=C HMDB0032164 [0,2,0,0,0,0|0,1,0]=3 123 B9R0.35 CCOC(=O)C(C)CC=C HMDB0029761 [0,2,0,0,0,0|1,0,0]=3 124 B9R0.48 CCCC(=O)OCC(C)=C HMDB0036236 [0,2,0,0,0,0|0,1,0]=3 125 B9R0.48 CCOC(=O)CCC(C)=O HMDB0040433 [0,2,0,0,0,0|1,0,1]=4 126 B9R0.66 C=CCSS(=O)(=O)CC=C HMDB0039940 [0,2,0,0,0,0|1,0,1]=4 127 B9R0.46 CCC(=O)CCCCC=C HMDB0034758 [0,2,0,0,0,0|1,0,0]=3 128 B7R1.1 CCC1=CC=CO1 HMDB0040587 [1,0,0,1,0,0|0,0,2]=4 129 B7R1.1 CCC1=CC=CS1 HMDB0035384 [1,0,0,1,0,0|1,0,0]=3 130 B7R1.1 CCC1=NC=CS1 HMDB0040036 [1,0,0,1,0,0|1,0,0]=3 131 B7R1.1 OCC1=CC=CS1 HMDB0032993 [1,0,0,1,0,0|2,0,0]=4 132 B7R1.1 SCC1=CC=CS1 HMDB0031853 [1,0,0,1,0,0|2,0,0]=4 133 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [1,0,0,1,0,0|0,0,2]=4 134 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [1,0,0,1,0,0|0,1,1]=4 135 B7R1.2 CC1CCC(=O)S1 HMDB0040150 [1,0,0,1,0,0|0,0,1]=3 136 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [1,0,0,1,0,0|1,1,0]=4 137 B7R1.3 CC1=CC=CCC1 HMDB0031532 [1,0,0,1,0,0|1,0,1]=4 138 B7R1.3 O=C1CCC=CO1 HMDB0040145 [1,0,0,1,0,0|0,1,0]=3 139 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [1,0,0,1,0,0|1,0,1]=4 140 B7R1.4 CC1=CCCC1=O HMDB0031545 [1,0,0,1,0,0|0,0,2]=4 141 B7R1.4 CC1CCOC1=O HMDB0035143 [1,0,0,1,0,0|0,1,1]=4 142 B7R1.4 CC1OCCC1=O HMDB0031178 [1,0,0,1,0,0|1,0,1]=4 143 B7R1.4 CC1SCCC1=O HMDB0038556 [1,0,0,1,0,0|1,0,1]=4 144 B9R1.69 C=C1CCC(=C)C(=C)C1 HMDB0040458 [0,1,0,1,0,0|2,0,0]=4 145 B9R1.69 CC1NC(=O)CNC1=O HMDB0031547 [0,1,0,1,0,0|2,0,0]=4 146 B9R1.11 CCC(=O)C1=CC=CN1 HMDB0032492 [0,1,0,1,0,0|1,0,1]=4 147 B9R1.11 CCC(=O)C1=CC=CO1 HMDB0040280 [0,1,0,1,0,0|0,1,1]=4 148 B9R1.11 CCC(=O)C1=CC=CS1 HMDB0033159 [0,1,0,1,0,0|0,0,1]=3 149 B9R1.11 CCC(=O)C1=NC=CS1 HMDB0037168 [0,1,0,1,0,0|1,0,1]=4 150 B9R1.11 CCC(=O)C1=NCCS1 HMDB0032493 [0,1,0,1,0,0|1,0,1]=4 151 B9R1.11 COC(=O)C1=CC=CS1 HMDB0029719 [0,1,0,1,0,0|1,0,1]=4 152 B9R1.35 CC(=O)C1CCC(=O)O1 HMDB0038072 [0,1,0,1,0,0|0,1,1]=4 153 B9R1.125 CC1(CCC(=O)O1)C=C HMDB0032333 [0,1,0,1,0,0|0,1,0]=3