0 B5R0.3 BrCC(=O)CI HMDB0040190 [0,0,0,0,0,0|2,1,1]=4 1 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.3 CCC(=O)CO HMDB0031507 [0,0,0,0,0,0|1,1,1]=3 4 B5R0.3 CCC(C)C=O HMDB0031526 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.3 CCC(C)CN HMDB0032392 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.3 CCC(C)CO HMDB0031527 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.3 CCC(C)CS HMDB0035418 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.3 CCC(O)C=C HMDB0031605 [0,0,0,0,0,0|2,1,1]=4 9 B5R0.3 CCC(S)CS HMDB0041492 [0,0,0,0,0,0|1,0,0]=1 10 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.3 OCC(O)CCl HMDB0031334 [0,0,0,0,0,0|1,1,0]=2 12 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|0,1,1]=3 13 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|1,1,1]=4 14 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 CC(C)CN HMDB0034198 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|1,0,0]=2 17 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 CC(O)CO HMDB0001881 [1,0,0,0,0,0|0,1,0]=2 19 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|0,0,0]=1 20 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CCC(O)=O HMDB0000237 [1,0,0,0,0,0|1,1,1]=4 22 B4R0.1 CSC(C)C HMDB0040576 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|1,1,1]=4 24 B4R0.2 C/C=C\CO HMDB0033858 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|0,1,0]=2 33 B6R0.1 CCC(=O)CSC HMDB0037193 [0,1,0,0,0,0|1,1,1]=4 34 B6R0.1 CCC(C)CCO HMDB0033676 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,0,0,0,0|2,1,0]=4 36 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|3,0,0]=4 37 B6R0.3 CC(C)C(S)CO HMDB0039781 [0,1,0,0,0,0|1,0,0]=2 38 B6R0.3 CC(O)C(O)CO HMDB0034778 [0,1,0,0,0,0|0,2,0]=3 39 B6R0.3 CCC(=O)C(C)S HMDB0035171 [0,1,0,0,0,0|1,1,1]=4 40 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.3 CCC(S)C(C)=O HMDB0034896 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.3 OCC(O)C(O)=O HMDB0031818 [0,1,0,0,0,0|0,2,1]=4 45 B6R0.9 CCC(CC)C=O HMDB0031220 [0,1,0,0,0,0|2,1,0]=4 46 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|3,0,0]=4 47 B6R1.2 CC1COC=C1 HMDB0037788 [0,0,0,1,0,0|2,0,1]=4 48 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|1,1,1]=4 49 B6R1.2 SC1CCCC1 HMDB0039771 [0,0,0,1,0,0|2,0,0]=3 50 B6R1.2 SC1CCCS1 HMDB0040250 [0,0,0,1,0,0|3,0,0]=4 51 B3R0.1 C/C=C/S HMDB0040345 [2,0,0,0,0,0|0,0,2]=4 52 B3R0.1 CCCN HMDB0034006 [2,0,0,0,0,0|1,0,0]=3 53 B3R0.1 CCCS HMDB0034238 [2,0,0,0,0,0|0,0,0]=2 54 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|2,0,0]=4 55 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|2,0,0]=4 56 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|1,0,0]=3 57 B3R0.1 ClCCCl HMDB0029571 [2,0,0,0,0,0|2,0,0]=4 58 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|2,0,0]=4 59 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,2]=4 60 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|0,1,0]=3 61 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,0,2]=4 62 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|0,0,0]=2 63 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,0,0]=2 64 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|0,0,2]=4 65 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|0,0,0]=2 66 B3R0.2 CN(C)C HMDB0000906 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.1 CC(=O)CCS HMDB0041015 [1,1,0,0,0,0|0,1,1]=4 69 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.1 CC(C)=CCS HMDB0031529 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.1 CC(C)CC=O HMDB0006478 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.1 CC(C)CCN HMDB0031659 [1,1,0,0,0,0|2,0,0]=4 73 B5R0.1 CC(C)CCS HMDB0033902 [1,1,0,0,0,0|1,0,0]=3 74 B5R0.1 CC(O)CCO HMDB0031320 [1,1,0,0,0,0|0,1,0]=3 75 B5R0.1 CC(O)CCS HMDB0041475 [1,1,0,0,0,0|0,1,0]=3 76 B5R0.1 CC(S)CCS HMDB0033552 [1,1,0,0,0,0|0,0,0]=2 77 B5R0.1 CCCC(C)O HMDB0031599 [1,1,0,0,0,0|1,1,0]=4 78 B5R0.1 CCCC(C)S HMDB0041010 [1,1,0,0,0,0|1,0,0]=3 79 B5R0.1 CN(C)CCO HMDB0032231 [1,1,0,0,0,0|2,0,0]=4 80 B5R0.1 CSCC(C)=O HMDB0040170 [1,1,0,0,0,0|0,1,1]=4 81 B5R0.1 OC(=O)CCS HMDB0041604 [1,1,0,0,0,0|0,1,1]=4 82 B5R0.4 CCC(C)(C)O HMDB0033772 [1,1,0,0,0,0|1,1,0]=4 83 B5R0.5 CC(C)C(C)O HMDB0033777 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.5 CC(C)C(C)S HMDB0036180 [1,1,0,0,0,0|1,0,0]=3 85 B5R0.5 CC(O)C(C)=C HMDB0039779 [1,1,0,0,0,0|1,0,1]=4 86 B5R0.5 CC(O)C(C)S HMDB0040185 [1,1,0,0,0,0|0,0,0]=2 87 B5R0.5 CC(S)C(C)=O HMDB0031982 [1,1,0,0,0,0|0,0,2]=4 88 B5R0.5 CC(S)C(C)S HMDB0031157 [1,1,0,0,0,0|0,0,0]=2 89 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,1,0,0,0,0|0,0,1]=3 90 B5R0.5 C[C@@H](O)[C@@H](C)O HMDB0033007 [1,1,0,0,0,0|0,1,0]=3 91 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|1,0,1]=4 92 B5R0.2 CCCCC#N HMDB0040173 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.2 CCCCC=O HMDB0031206 [1,1,0,0,0,0|1,0,1]=4 94 B5R0.2 CCCCCC HMDB0029600 [1,1,0,0,0,0|2,0,0]=4 95 B5R0.2 CCCCCS HMDB0032457 [1,1,0,0,0,0|1,0,0]=3 96 B5R0.2 CCCSSC HMDB0031872 [1,1,0,0,0,0|2,0,0]=4 97 B5R0.2 CCOCCO HMDB0031213 [1,1,0,0,0,0|1,0,0]=3 98 B5R0.2 CSCCC=O HMDB0031857 [1,1,0,0,0,0|0,0,2]=4 99 B5R0.2 CSCCCO HMDB0031716 [1,1,0,0,0,0|0,0,0]=2 100 B5R0.2 CSCCSC HMDB0031708 [1,1,0,0,0,0|2,0,0]=4 101 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,2,0,0,0,0|1,1,0]=4 102 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.3 CCCSC(S)CC HMDB0040056 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.5 CSC[C@H](N)C(O)=O HMDB0002108 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.7 CCCC(S)CCO HMDB0040152 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.7 CCSC(C)CCO HMDB0032277 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.10 CCC(S)C(C)C=O HMDB0035176 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.10 CCC(S)C(C)CO HMDB0034878 [0,2,0,0,0,0|1,0,0]=3 109 B7R0.11 CCCC(C)(S)CO HMDB0032374 [0,2,0,0,0,0|1,0,0]=3 110 B7R0.12 CCC(SC)SSC HMDB0033042 [0,2,0,0,0,0|2,0,0]=4 111 B7R0.15 OC(=O)C(CS)CS HMDB0035716 [0,2,0,0,0,0|0,0,1]=3 112 B5R1.3 ClCC1CO1 HMDB0034232 [1,0,0,1,0,0|1,1,0]=4 113 B5R1.4 C[C@H]1S[C@H]1C HMDB0039807 [1,0,0,1,0,0|1,0,0]=3 114 B5R1.5 CC1(C)CO1 HMDB0034431 [1,0,0,1,0,0|1,0,0]=3 115 B5R1.1 C1CC=CS1 HMDB0033875 [1,0,0,1,0,0|1,0,1]=4 116 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,1,0,0|2,0,0]=4 117 B5R1.1 C1SCSS1 HMDB0039433 [1,0,0,1,0,0|1,1,0]=4 118 B7R1.1 OCC1CCCO1 HMDB0031175 [0,1,0,1,0,0|1,1,0]=4 119 B7R1.2 CC1=CC(S)CS1 HMDB0039791 [0,1,0,1,0,0|1,0,1]=4 120 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,1,0,0|2,0,0]=4 121 B7R1.4 CC1OCCC1O HMDB0039799 [0,1,0,1,0,0|1,1,0]=4 122 B7R1.4 CC1OCCC1S HMDB0036138 [0,1,0,1,0,0|1,0,0]=3 123 B7R1.4 CC1SCCC1O HMDB0035244 [0,1,0,1,0,0|1,1,0]=4 124 B7R1.4 CC1SCCC1S HMDB0039790 [0,1,0,1,0,0|1,0,0]=3 125 B7R1.4 SC1COCC1=O HMDB0039786 [0,1,0,1,0,0|0,1,1]=4