0 B5R0.3 O=C(CO)CO HMDB0001882 [0,0,0,0,0,0|0,2,1]=3 1 B5R0.3 O=CC(O)CO HMDB0001051 [0,0,0,0,0,0|0,2,1]=3 2 B5R0.3 OCC(O)CO HMDB0000131 [0,0,0,0,0,0|0,2,0]=2 3 B5R0.3 OCC(S)CS HMDB0015677 [0,0,0,0,0,0|0,0,0]=0 4 B4R0.1 CC(=O)CN HMDB0002134 [1,0,0,0,0,0|1,1,1]=4 5 B4R0.1 CC(=O)CO HMDB0006961 [1,0,0,0,0,0|0,1,1]=3 6 B4R0.1 CC(=O)NO HMDB0014691 [1,0,0,0,0,0|1,1,1]=4 7 B4R0.1 CC(N)CN HMDB0013136 [1,0,0,0,0,0|2,0,0]=3 8 B4R0.1 CC(O)CO HMDB0001881 [1,0,0,0,0,0|0,1,0]=2 9 B4R0.1 CCC(=O)O HMDB0000237 [1,0,0,0,0,0|1,1,1]=4 10 B4R0.1 CCC(C)=O HMDB0000474 [1,0,0,0,0,0|1,1,1]=4 11 B4R0.1 NCC(=O)O HMDB0000123 [1,0,0,0,0,0|1,1,1]=4 12 B4R0.1 O=C(O)CO HMDB0000115 [1,0,0,0,0,0|0,2,1]=4 13 B4R0.2 NCCCN HMDB0000002 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.1 CCCC(=O)CO HMDB0059678 [0,1,0,0,0,0|1,1,1]=4 15 B6R0.3 CC(CN)C(=O)O HMDB0003911 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.3 CCC(C)C(=O)O HMDB0002176 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.3 CCC(O)C(=O)O HMDB0000008 [0,1,0,0,0,0|1,1,1]=4 18 B6R0.3 CC[C@@H](N)C(=O)O HMDB0000650 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.3 CC[C@H](C)C(=O)O HMDB0033742 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.3 CC[C@H](N)C(=O)O HMDB0000452 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.3 C[C@@H](CN)C(=O)O HMDB0002166 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.3 C[C@@H](CO)C(=O)O HMDB0000023 [0,1,0,0,0,0|1,1,1]=4 23 B6R0.3 C[C@H](CO)C(=O)O HMDB0000336 [0,1,0,0,0,0|1,1,1]=4 24 B6R0.3 NC[C@H](N)C(=O)O HMDB0002006 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.3 N[C@@H](CO)C(=O)O HMDB0000187 [0,1,0,0,0,0|1,1,1]=4 26 B6R0.3 N[C@@H](CS)C(=O)O HMDB0000574 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.3 N[C@H](CO)C(=O)O HMDB0003406 [0,1,0,0,0,0|1,1,1]=4 28 B6R0.3 O=C(O)C(=O)CS HMDB0001368 [0,1,0,0,0,0|0,1,2]=4 29 B6R0.3 O=C(O)C(O)CS HMDB0002127 [0,1,0,0,0,0|0,1,1]=3 30 B6R0.3 O=C(O)[C@@H](O)CO HMDB0006372 [0,1,0,0,0,0|0,2,1]=4 31 B6R0.3 O=C(O)[C@H](O)CO HMDB0000139 [0,1,0,0,0,0|0,2,1]=4 32 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|2,0,0]=4 33 B3R0.1 NCCO HMDB0000149 [2,0,0,0,0,0|1,0,0]=3 34 B3R0.1 NCCS HMDB0002991 [2,0,0,0,0,0|1,0,0]=3 35 B3R0.2 CC(=O)O HMDB0000042 [2,0,0,0,0,0|0,1,1]=4 36 B3R0.2 CC(C)=O HMDB0001659 [2,0,0,0,0,0|0,1,1]=4 37 B3R0.2 CC(C)O HMDB0000863 [2,0,0,0,0,0|0,1,0]=3 38 B3R0.2 CN(C)C HMDB0000906 [2,0,0,0,0,0|2,0,0]=4 39 B5R0.1 CC(C)CC=O HMDB0006478 [1,1,0,0,0,0|1,0,1]=4 40 B5R0.5 CC(=O)C(C)O HMDB0003243 [1,1,0,0,0,0|0,1,1]=4 41 B5R0.5 CC(C)C(=O)O HMDB0001873 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.5 C[C@@H](O)C(=O)O HMDB0000190 [1,1,0,0,0,0|0,1,1]=4 43 B5R0.5 C[C@@H](O)C(=O)O HMDB0001311 [1,1,0,0,0,0|0,1,1]=4 44 B5R0.5 C[C@H](N)C(=O)O HMDB0000161 [1,1,0,0,0,0|1,0,1]=4 45 B5R0.2 NCCCCN HMDB0001414 [1,1,0,0,0,0|2,0,0]=4 46 B7R0.2 CC(CO)CC(=O)O HMDB0002011 [0,2,0,0,0,0|1,1,0]=4 47 B7R0.2 CCC(O)CC(=O)O HMDB0000531 [0,2,0,0,0,0|1,1,0]=4 48 B7R0.2 O=C(O)CC(O)CO HMDB0000337 [0,2,0,0,0,0|0,2,0]=4 49 B7R0.5 CSC[C@H](N)C(=O)O HMDB0002108 [0,2,0,0,0,0|1,0,1]=4 50 B7R0.5 NC(CCS)C(=O)O HMDB0000742 [0,2,0,0,0,0|1,0,1]=4 51 B7R0.10 OC[C@@H](O)[C@H](O)CO HMDB0002994 [0,2,0,0,0,0|0,2,0]=4 52 B7R0.10 OC[C@@H](O)[C@H](O)CO HMDB0004136 [0,2,0,0,0,0|0,2,0]=4 53 B7R0.15 CCC(CO)C(=O)O HMDB0000396 [0,2,0,0,0,0|1,1,0]=4