0 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.3 CCC(=O)OC HMDB0030062 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 CCC(=O)SC HMDB0031192 [0,0,0,0,0,0|2,1,1]=4 5 B5R0.3 CCC(C)C=O HMDB0031526 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.3 CCC(C)CN HMDB0032392 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.3 CCC(C)CO HMDB0031527 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.3 CCC(C)CS HMDB0035418 [0,0,0,0,0,0|3,0,0]=3 9 B5R0.3 CCC(O)C=C HMDB0031605 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.3 CCC(S)CS HMDB0041492 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.3 COC(=O)C=C HMDB0033977 [0,0,0,0,0,0|2,0,2]=4 13 B5R0.3 COC(=O)OC HMDB0029580 [0,0,0,0,0,0|1,0,1]=2 14 B5R0.3 COC(C)OC HMDB0030061 [0,0,0,0,0,0|0,0,0]=0 15 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|1,0,2]=4 16 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 CC(C)CN HMDB0034198 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.1 CC(O)CO HMDB0001881 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|2,1,0]=4 22 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 CCC(O)=O HMDB0000237 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|3,0,0]=4 25 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|0,0,2]=3 26 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|0,1,2]=4 27 B4R0.1 CSC(C)C HMDB0040576 [1,0,0,0,0,0|0,1,0]=2 28 B4R0.1 CSS(C)=O HMDB0032739 [1,0,0,0,0,0|1,1,1]=4 29 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|2,1,0]=4 33 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.2 CCSSC HMDB0032912 [1,0,0,0,0,0|2,1,0]=4 35 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|1,1,1]=4 36 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|2,1,0]=4 37 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|2,1,0]=4 38 B4R0.2 CSCSC HMDB0031317 [1,0,0,0,0,0|0,2,0]=3 39 B4R0.2 CS[Se]SC HMDB0030876 [1,0,0,0,0,0|1,2,0]=4 40 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|1,1,1]=4 41 B6R0.1 CCC(C)CCO HMDB0033676 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,0,0,0,0|3,0,0]=4 44 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,0,0,0,0|3,0,0]=4 45 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|1,0,0]=2 47 B6R0.1 COC(=O)CSC HMDB0035646 [0,1,0,0,0,0|1,1,1]=4 48 B6R0.1 CSC(C)CC=O HMDB0041491 [0,1,0,0,0,0|1,1,1]=4 49 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,1,0,0,0,0|1,1,1]=4 50 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,1,0,0,0,0|3,0,0]=4 51 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.3 CCC(O)C(C)=O HMDB0031516 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.3 CCC(S)C(C)=O HMDB0034896 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.3 CSC(C)C(C)=O HMDB0041558 [0,1,0,0,0,0|1,1,0]=3 58 B6R0.8 CC(C)(OO)OO HMDB0034260 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.8 COP(N)(=O)SC HMDB0031803 [0,1,0,0,0,0|2,1,0]=4 60 B6R0.9 CCC(CC)C=O HMDB0031220 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.9 CCN(CC)CC HMDB0032539 [0,1,0,0,0,0|3,0,0]=4 62 B6R1.2 CC1=CCCS1 HMDB0033565 [0,0,0,1,0,0|1,1,1]=4 63 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,1,0,0|1,1,1]=4 64 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|2,0,1]=4 65 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|2,0,0]=3 66 B6R1.2 CC1NCCS1 HMDB0031682 [0,0,0,1,0,0|1,1,0]=3 67 B6R1.2 CC1SCCS1 HMDB0036179 [0,0,0,1,0,0|0,2,0]=3 68 B6R1.2 SC1CCCC1 HMDB0039771 [0,0,0,1,0,0|3,0,0]=4 69 B6R1.2 SC1CCCS1 HMDB0040250 [0,0,0,1,0,0|2,1,0]=4 70 B3R0.1 CCCN HMDB0034006 [2,0,0,0,0,0|2,0,0]=4 71 B3R0.1 CCCS HMDB0034238 [2,0,0,0,0,0|1,1,0]=4 72 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|0,1,0]=3 73 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|1,0,0]=3 74 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|0,0,0]=2 75 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|0,2,0]=4 76 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|0,2,0]=4 77 B3R0.1 C[Se][Se]C HMDB0033208 [2,0,0,0,0,0|0,2,0]=4 78 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|1,0,1]=4 79 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,1,0]=3 81 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|0,2,0]=4 82 B3R0.2 CN(C)C HMDB0000906 [2,0,0,0,0,0|1,0,0]=3 83 B3R0.2 OB(O)O HMDB0035731 [2,0,0,0,0,0|2,0,0]=4 84 B3R0.2 OS(O)=O HMDB0034829 [2,0,0,0,0,0|2,0,0]=4 85 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.1 CC(C)=CCS HMDB0031529 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.1 CC(C)CC=O HMDB0006478 [1,1,0,0,0,0|1,0,1]=4 88 B5R0.1 CC(C)CCN HMDB0031659 [1,1,0,0,0,0|1,0,0]=3 89 B5R0.1 CC(C)CCS HMDB0033902 [1,1,0,0,0,0|1,0,0]=3 90 B5R0.1 CC(C)OC=O HMDB0040579 [1,1,0,0,0,0|0,0,1]=3 91 B5R0.1 CC(O)CCO HMDB0031320 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.1 CC(O)CCS HMDB0041475 [1,1,0,0,0,0|1,0,0]=3 93 B5R0.1 CC(S)CCS HMDB0033552 [1,1,0,0,0,0|1,1,0]=4 94 B5R0.1 CCCC(C)O HMDB0031599 [1,1,0,0,0,0|1,0,0]=3 95 B5R0.1 CCCC(C)S HMDB0041010 [1,1,0,0,0,0|1,1,0]=4 96 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|0,0,2]=4 97 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|1,0,1]=4 98 B5R0.1 CN(C)CCO HMDB0032231 [1,1,0,0,0,0|2,0,0]=4 99 B5R0.4 CC(C)(O)C=C HMDB0033854 [1,1,0,0,0,0|1,0,1]=4 100 B5R0.4 CCC(C)(C)O HMDB0033772 [1,1,0,0,0,0|1,0,0]=3 101 B5R0.5 CC(C)C(C)O HMDB0033777 [1,1,0,0,0,0|1,0,0]=3 102 B5R0.5 CC(C)C(C)S HMDB0036180 [1,1,0,0,0,0|1,0,0]=3 103 B5R0.5 CC(O)C(C)=C HMDB0039779 [1,1,0,0,0,0|1,0,0]=3 104 B5R0.5 CC(O)C(C)S HMDB0040185 [1,1,0,0,0,0|1,0,0]=3 105 B5R0.5 CC(S)C(C)=O HMDB0031982 [1,1,0,0,0,0|1,1,0]=4 106 B5R0.5 CC(S)C(C)S HMDB0031157 [1,1,0,0,0,0|1,1,0]=4 107 B5R0.5 C[C@@H](O)[C@@H](C)O HMDB0033007 [1,1,0,0,0,0|1,0,0]=3 108 B5R0.2 CCCCCC HMDB0029600 [1,1,0,0,0,0|2,0,0]=4 109 B5R0.2 CCCCCS HMDB0032457 [1,1,0,0,0,0|2,0,0]=4 110 B5R0.2 CCCOC=O HMDB0040253 [1,1,0,0,0,0|1,0,1]=4 111 B5R0.2 CCCSSC HMDB0031872 [1,1,0,0,0,0|1,1,0]=4 112 B5R0.2 CCOCCO HMDB0031213 [1,1,0,0,0,0|2,0,0]=4 113 B5R0.2 CSCCCO HMDB0031716 [1,1,0,0,0,0|1,1,0]=4 114 B5R0.2 CSCCSC HMDB0031708 [1,1,0,0,0,0|0,2,0]=4 115 B5R0.2 CSCSSC HMDB0031875 [1,1,0,0,0,0|0,2,0]=4 116 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|1,1,0]=4 117 B7R0.3 CCCCC(C)CC HMDB0031583 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.3 CCSSC(C)SC HMDB0033046 [0,2,0,0,0,0|0,2,0]=4 119 B7R0.5 CCCC(C)C(C)C HMDB0037617 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.7 CCOC(C)OCC HMDB0031644 [0,2,0,0,0,0|0,0,0]=2 121 B7R0.7 CCSC(C)CCO HMDB0032277 [0,2,0,0,0,0|1,1,0]=4 122 B7R0.7 CCSC(C)SSC HMDB0033057 [0,2,0,0,0,0|0,2,0]=4 123 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.11 CCCC(C)(C)CC HMDB0031418 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.12 CCC(SC)SSC HMDB0033042 [0,2,0,0,0,0|0,2,0]=4 126 B5R1.3 ClCC1CO1 HMDB0034232 [1,0,0,1,0,0|2,0,0]=4 127 B5R1.4 C[C@H]1S[C@H]1C HMDB0039807 [1,0,0,1,0,0|1,1,0]=4 128 B5R1.5 CC1(C)CO1 HMDB0034431 [1,0,0,1,0,0|0,0,0]=2 129 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,1,0,0|2,0,0]=4 130 B7R1.1 OCC1CCCO1 HMDB0031175 [0,1,0,1,0,0|1,0,0]=3 131 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [0,1,0,1,0,0|1,0,1]=4 132 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,1,0,0|0,0,0]=2 133 B7R1.2 CC1OCC(C)=N1 HMDB0040518 [0,1,0,1,0,0|1,0,0]=3 134 B7R1.2 CC1SCC(C)=N1 HMDB0040331 [0,1,0,1,0,0|1,1,0]=4 135 B7R1.3 CC1CCCCN1 HMDB0032416 [0,1,0,1,0,0|2,0,0]=4 136 B7R1.3 CC1OCCCS1 HMDB0039826 [0,1,0,1,0,0|0,1,0]=3 137 B7R1.3 CC1SCCSS1 HMDB0037290 [0,1,0,1,0,0|0,2,0]=4 138 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [0,1,0,1,0,0|1,0,1]=4 139 B7R1.4 CC1OCCC1=O HMDB0031178 [0,1,0,1,0,0|1,0,0]=3 140 B7R1.4 CC1OCCC1O HMDB0039799 [0,1,0,1,0,0|1,0,0]=3 141 B7R1.4 CC1OCCC1S HMDB0036138 [0,1,0,1,0,0|1,0,0]=3 142 B7R1.4 CC1SCCC1=O HMDB0038556 [0,1,0,1,0,0|1,1,0]=4 143 B7R1.4 CC1SCCC1O HMDB0035244 [0,1,0,1,0,0|1,1,0]=4 144 B7R1.4 CC1SCCC1S HMDB0039790 [0,1,0,1,0,0|1,1,0]=4 145 B7R1.18 CC(=O)C1CCS1 HMDB0040258 [0,1,0,1,0,0|1,1,0]=4 146 B7R1.14 CC1(S)CCCS1 HMDB0039789 [0,1,0,1,0,0|1,1,0]=4