0 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,0,0,0,0,0|1,1,2]=4 1 B5R0.5 CC(=O)C(C)=O HMDB0003407 [0,0,0,0,0,0|0,2,2]=4 2 B5R0.5 CC(C)C(O)=O HMDB0001873 [0,0,0,0,0,0|2,1,1]=4 3 B5R0.5 CC(O)C(C)O HMDB0003156 [0,0,0,0,0,0|0,2,0]=2 4 B5R0.5 CC(S)C(C)S HMDB0031157 [0,0,0,0,0,0|0,0,0]=0 5 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,0,0,0,0,0|1,1,1]=3 6 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [0,0,0,0,0,0|2,1,1]=4 7 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [0,0,0,0,0,0|1,2,1]=4 8 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [0,0,0,0,0,0|2,1,1]=4 9 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [0,0,0,0,0,0|1,2,1]=4 10 B4R0.1 CC(=O)CN HMDB0002134 [1,0,0,0,0,0|1,1,1]=4 11 B4R0.1 CC(=O)CO HMDB0006961 [1,0,0,0,0,0|0,2,1]=4 12 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|0,1,1]=3 13 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|1,1,1]=4 14 B4R0.1 CC(C)CO HMDB0006006 [1,0,0,0,0,0|1,1,0]=3 15 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|1,1,0]=3 17 B4R0.1 CC(N)CN HMDB0013136 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 CC(O)CN HMDB0012136 [1,0,0,0,0,0|1,1,0]=3 19 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|0,0,0]=1 20 B4R0.1 CCC(C)=O HMDB0000474 [1,0,0,0,0,0|0,1,1]=3 21 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 CCC(C)O HMDB0011469 [1,0,0,0,0,0|0,1,0]=2 23 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|1,1,1]=4 24 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|1,1,1]=4 25 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,0,0,0,0,0|0,2,1]=4 26 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,0,0,0,0,0|0,2,1]=4 27 B4R0.1 C[C@H](O)CO HMDB0006213 [1,0,0,0,0,0|0,2,0]=3 28 B6R0.3 CCC(=O)C(C)C HMDB0005846 [0,1,0,0,0,0|1,1,1]=4 29 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|1,1,1]=4 31 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,0,0,0,0,1|1,1,1]=4 32 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,0,0,0,0,1|1,1,1]=4 33 B6R0.2 CC(C)SC(C)C HMDB0029579 [0,0,0,0,0,1|2,0,0]=3 34 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,0,0,0,0,1|0,1,1]=3 35 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|0,1,1]=4 36 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|0,1,0]=3 37 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,0]=3 38 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|2,0,0]=4 39 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|2,0,0]=4 40 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|1,0,0]=3 41 B3R0.1 CSSC HMDB0005879 [2,0,0,0,0,0|2,0,0]=4 42 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|2,0,0]=4 43 B3R0.1 ClCCCl HMDB0029571 [2,0,0,0,0,0|2,0,0]=4 44 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|2,0,0]=4 45 B3R0.1 NCCO HMDB0000149 [2,0,0,0,0,0|1,1,0]=4 46 B3R0.1 NCCS HMDB0002991 [2,0,0,0,0,0|1,0,0]=3 47 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|0,2,0]=4 48 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,0,2]=4 49 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|0,0,0]=2 50 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|0,1,1]=4 51 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|0,1,0]=3 52 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|0,0,0]=2 53 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|0,1,1]=4 54 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|0,0,0]=2 55 B3R0.2 C[As](C)O HMDB0012216 [2,0,0,0,0,0|1,1,0]=4 56 B3R0.2 C[S+](C)C HMDB0012295 [2,0,0,0,0,0|2,0,0]=4 57 B3R0.2 C[Se+](C)C HMDB0042052 [2,0,0,0,0,0|2,0,0]=4 58 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|1,0,1]=4 59 B5R0.1 CC(C)=CCS HMDB0031529 [1,1,0,0,0,0|1,0,1]=4 60 B5R0.1 CC(C)CCN HMDB0031659 [1,1,0,0,0,0|1,0,0]=3 61 B5R0.1 CC(C)CCO HMDB0006007 [1,1,0,0,0,0|1,0,0]=3 62 B5R0.1 CC(O)CCO HMDB0031320 [1,1,0,0,0,0|0,1,0]=3 63 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|0,1,1]=4 64 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|0,1,1]=4 65 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|0,1,1]=4 66 B5R0.1 CN(C)CCO HMDB0032231 [1,1,0,0,0,0|2,0,0]=4 67 B5R0.3 CCC(=O)CO HMDB0031507 [1,1,0,0,0,0|0,1,1]=4 68 B5R0.3 CCC(=O)OC HMDB0030062 [1,1,0,0,0,0|0,1,1]=4 69 B5R0.3 CCC(=O)SC HMDB0031192 [1,1,0,0,0,0|0,1,1]=4 70 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|0,1,0]=3 71 B5R0.3 CCC(C)CN HMDB0032392 [1,1,0,0,0,0|1,0,0]=3 72 B5R0.3 CCC(C)CO HMDB0031527 [1,1,0,0,0,0|0,1,0]=3 73 B5R0.3 CCC(O)C=C HMDB0031605 [1,1,0,0,0,0|0,1,1]=4 74 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|0,1,0]=3 75 B5R0.3 COC(C)OC HMDB0030061 [1,1,0,0,0,0|1,1,0]=4 76 B5R0.3 OCC(O)CCl HMDB0031334 [1,1,0,0,0,0|0,2,0]=4 77 B5R0.3 OCC(O)CO HMDB0000131 [1,1,0,0,0,0|0,2,0]=4 78 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,1,0,0,0,1|0,1,1]=4 79 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,1,0,0,0,1|0,1,1]=4 80 B7R0.9 CC(=O)CC(C)(C)S HMDB0031519 [0,1,0,0,0,1|0,1,1]=4 81 B7R0.9 CC(O)CC(C)(C)S HMDB0032375 [0,1,0,0,0,1|0,1,0]=3 82 B7R0.16 CC(C)C(=O)C(C)C HMDB0031429 [0,1,0,0,0,1|2,0,0]=4 83 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,2,0,0,0,0|0,1,1]=4 84 B7R0.10 OC[C@@H](O)[C@H](O)CO HMDB0004136 [0,2,0,0,0,0|0,2,0]=4 85 B7R0.10 OC[C@H](O)[C@H](O)CO HMDB0002994 [0,2,0,0,0,0|0,2,0]=4 86 B7R0.10 O[C@@H](CS)[C@@H](O)CS HMDB0013593 [0,2,0,0,0,0|0,2,0]=4 87 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,0,0,1,0,1|1,1,0]=4 88 B7R1.2 CC1SSC(C)S1 HMDB0031470 [0,0,0,1,0,1|0,0,0]=2 89 B7R0.6 CC(C)SSC(C)C HMDB0029578 [0,0,0,0,0,2|2,0,0]=4