0 B4R0.1 CC(=O)C=O HMDB0001167 [0,0,0,0,0,0|0,0,4]=4 1 B4R0.1 CC(=O)CN HMDB0002134 [0,0,0,0,0,0|1,0,2]=3 2 B4R0.1 CC(=O)CO HMDB0006961 [0,0,0,0,0,0|0,0,2]=2 3 B4R0.1 CC(=O)NO HMDB0014691 [0,0,0,0,0,0|1,0,2]=3 4 B4R0.1 CC(N)CN HMDB0013136 [0,0,0,0,0,0|2,0,0]=2 5 B4R0.1 CC(O)CO HMDB0001881 [0,0,0,0,0,0|0,0,0]=0 6 B4R0.1 CCC(=O)O HMDB0000237 [0,0,0,0,0,0|2,0,1]=3 7 B4R0.1 CCC(C)=O HMDB0000474 [0,0,0,0,0,0|1,0,2]=3 8 B4R0.1 CN(C)C=O HMDB0001888 [0,0,0,0,0,0|2,0,2]=4 9 B4R0.1 C\C(O)=N\N HMDB0060428 [0,0,0,0,0,0|2,0,1]=3 10 B4R0.1 NC(=O)NO HMDB0015140 [0,0,0,0,0,0|2,0,2]=4 11 B4R0.1 NCC(=O)O HMDB0000123 [0,0,0,0,0,0|2,0,1]=3 12 B4R0.1 O=C(O)CO HMDB0000115 [0,0,0,0,0,0|1,0,1]=2 13 B4R0.1 O=CC(=O)O HMDB0000119 [0,0,0,0,0,0|1,0,3]=4 14 B3R0.1 C(=O)CCl HMDB0013860 [1,0,0,0,0,0|1,0,2]=4 15 B3R0.1 CSSC HMDB0005879 [1,0,0,0,0,0|3,0,0]=4 16 B3R0.1 NCCN HMDB0031225 [1,0,0,0,0,0|2,0,0]=3 17 B3R0.1 NCCO HMDB0000149 [1,0,0,0,0,0|1,0,0]=2 18 B3R0.1 NCCS HMDB0002991 [1,0,0,0,0,0|1,1,0]=3 19 B3R0.2 CC(=O)O HMDB0000042 [1,0,0,0,0,0|0,0,2]=3 20 B3R0.2 CC(C)=O HMDB0001659 [1,0,0,0,0,0|0,0,2]=3 21 B3R0.2 CC(C)O HMDB0000863 [1,0,0,0,0,0|0,0,0]=1 22 B3R0.2 CN(C)C HMDB0000906 [1,0,0,0,0,0|2,0,0]=3 23 B3R0.2 O=C(O)O HMDB0000595 [1,0,0,0,0,0|1,0,1]=3 24 B3R0.2 O=S(O)O HMDB0000240 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.1 C=CCS(C)=O HMDB0112254 [0,1,0,0,0,0|2,0,1]=4 26 B5R0.1 CC(C)CC=O HMDB0006478 [0,1,0,0,0,0|1,0,1]=3 27 B5R0.1 CCCC(=O)O HMDB0000039 [0,1,0,0,0,0|2,0,1]=4 28 B5R0.1 CCCC(C)=O HMDB0034235 [0,1,0,0,0,0|1,0,2]=4 29 B5R0.1 CCOC(C)=O HMDB0031217 [0,1,0,0,0,0|1,0,2]=4 30 B5R0.1 CNCC(=O)O HMDB0000271 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 NCCC(=O)O HMDB0000056 [0,1,0,0,0,0|2,0,1]=4 32 B5R0.1 NCCS(=O)O HMDB0000965 [0,1,0,0,0,0|3,0,0]=4 33 B5R0.1 O=C(O)CCO HMDB0000700 [0,1,0,0,0,0|1,0,1]=3 34 B5R0.3 O=C(CO)CO HMDB0001882 [0,1,0,0,0,0|0,0,2]=3 35 B5R0.3 O=CC(O)CO HMDB0001051 [0,1,0,0,0,0|0,0,1]=2 36 B5R0.3 OCC(O)CO HMDB0000131 [0,1,0,0,0,0|0,0,0]=1 37 B5R0.3 OCC(S)CS HMDB0015677 [0,1,0,0,0,0|0,1,0]=2 38 B5R0.5 CC(=O)C(=O)O HMDB0000243 [0,1,0,0,0,0|0,0,3]=4 39 B5R0.5 CC(=O)C(C)O HMDB0003243 [0,1,0,0,0,0|0,0,2]=3 40 B5R0.5 CC(C)C(=O)O HMDB0001873 [0,1,0,0,0,0|1,0,1]=3 41 B5R0.5 C[C@@H](O)C(=O)O HMDB0000190 [0,1,0,0,0,0|0,0,1]=2 42 B5R0.5 C[C@@H](O)C(=O)O HMDB0001311 [0,1,0,0,0,0|0,0,1]=2 43 B5R0.5 C[C@H](N)C(=O)O HMDB0000161 [0,1,0,0,0,0|1,0,1]=3 44 B5R0.5 O=C(O)C(=O)O HMDB0002329 [0,1,0,0,0,0|1,0,2]=4 45 B2R0.1 CC=O HMDB0000990 [2,0,0,0,0,0|0,0,2]=4 46 B2R0.1 CCN HMDB0013231 [2,0,0,0,0,0|1,0,0]=3 47 B2R0.1 CCO HMDB0000108 [2,0,0,0,0,0|0,0,0]=2 48 B2R0.1 CNC HMDB0000087 [2,0,0,0,0,0|1,0,0]=3 49 B2R0.1 CSC HMDB0002303 [2,0,0,0,0,0|1,0,0]=3 50 B2R0.1 O=CO HMDB0000142 [2,0,0,0,0,0|0,0,2]=4 51 B2R0.1 O=NO HMDB0002786 [2,0,0,0,0,0|1,0,1]=4 52 B4R0.2 C=CCSC HMDB0031653 [1,1,0,0,0,0|1,0,1]=4 53 B4R0.2 NCCCN HMDB0000002 [1,1,0,0,0,0|1,0,0]=3 54 B4R0.3 CS(C)(=O)=O HMDB0004983 [1,1,0,0,0,0|1,0,1]=4 55 B4R0.3 C[As](C)(=O)O HMDB0011625 [1,1,0,0,0,0|1,0,0]=3 56 B4R0.3 C[As](C)(=O)O HMDB0094715 [1,1,0,0,0,0|1,0,0]=3 57 B4R0.3 C[N+](C)(C)[O-] HMDB0000925 [1,1,0,0,0,0|1,0,1]=4 58 B4R0.3 O=P(O)(O)O HMDB0001429 [1,1,0,0,0,0|2,0,0]=4 59 B4R0.3 O=P(O)(O)O HMDB0002142 [1,1,0,0,0,0|2,0,0]=4 60 B4R0.3 O=S(=O)(O)O HMDB0001448 [1,1,0,0,0,0|2,0,0]=4 61 B4R0.3 O=[Se](=O)(O)O HMDB0062761 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.1 CCCC(=O)CO HMDB0059678 [0,2,0,0,0,0|0,0,2]=4 63 B6R0.2 C=C(C)CC(=O)O HMDB0170858 [0,2,0,0,0,0|1,0,1]=4 64 B6R0.2 CC(=O)CC(=O)O HMDB0000060 [0,2,0,0,0,0|0,0,2]=4 65 B6R0.2 CC(=O)CC(C)C HMDB0002939 [0,2,0,0,0,0|1,0,1]=4 66 B6R0.2 CC(C)CC(=O)O HMDB0000718 [0,2,0,0,0,0|1,0,0]=3 67 B6R0.2 CC(O)CC(=O)O HMDB0000357 [0,2,0,0,0,0|0,0,0]=2 68 B6R0.2 CN(C)CC(=O)O HMDB0000092 [0,2,0,0,0,0|2,0,0]=4 69 B6R0.2 C[C@@H](O)CC(=O)O HMDB0000011 [0,2,0,0,0,0|0,0,0]=2 70 B6R0.2 C[C@H](O)CC(=O)O HMDB0000442 [0,2,0,0,0,0|0,0,0]=2 71 B6R0.2 O=C(O)CC(=O)O HMDB0000691 [0,2,0,0,0,0|1,0,1]=4 72 B6R0.3 CC(CN)C(=O)O HMDB0003911 [0,2,0,0,0,0|1,0,0]=3 73 B6R0.3 CCC(C)C(=O)O HMDB0002176 [0,2,0,0,0,0|1,0,0]=3 74 B6R0.3 CCC(O)C(=O)O HMDB0000008 [0,2,0,0,0,0|0,0,1]=3 75 B6R0.3 CC[C@@H](N)C(=O)O HMDB0000650 [0,2,0,0,0,0|1,0,1]=4 76 B6R0.3 CC[C@H](C)C(=O)O HMDB0033742 [0,2,0,0,0,0|1,0,0]=3 77 B6R0.3 CC[C@H](N)C(=O)O HMDB0000452 [0,2,0,0,0,0|1,0,1]=4 78 B6R0.3 C[C@@H](CN)C(=O)O HMDB0002166 [0,2,0,0,0,0|1,0,0]=3 79 B6R0.3 C[C@@H](CO)C(=O)O HMDB0000023 [0,2,0,0,0,0|0,0,0]=2 80 B6R0.3 C[C@H](CO)C(=O)O HMDB0000336 [0,2,0,0,0,0|0,0,0]=2 81 B6R0.3 NC[C@H](N)C(=O)O HMDB0002006 [0,2,0,0,0,0|1,0,1]=4 82 B6R0.3 N[C@@H](CO)C(=O)O HMDB0000187 [0,2,0,0,0,0|1,0,0]=3 83 B6R0.3 N[C@@H](CS)C(=O)O HMDB0000574 [0,2,0,0,0,0|1,0,1]=4 84 B6R0.3 N[C@H](CO)C(=O)O HMDB0003406 [0,2,0,0,0,0|1,0,0]=3 85 B6R0.3 O=C(O)C(=O)CO HMDB0001352 [0,2,0,0,0,0|1,0,1]=4 86 B6R0.3 O=C(O)C(O)CS HMDB0002127 [0,2,0,0,0,0|0,0,1]=3 87 B6R0.3 O=C(O)[C@@H](O)CO HMDB0006372 [0,2,0,0,0,0|0,0,1]=3 88 B6R0.3 O=C(O)[C@H](O)CO HMDB0000139 [0,2,0,0,0,0|0,0,1]=3 89 B6R0.4 O=C(O)CCCO HMDB0000710 [0,2,0,0,0,0|1,0,1]=4 90 B6R0.5 C[N+](C)(C)CCO HMDB0000097 [0,2,0,0,0,0|2,0,0]=4 91 B6R0.5 O=S(=O)(O)CCO HMDB0003903 [0,2,0,0,0,0|2,0,0]=4 92 B6R0.7 CC(C)(N)C(=O)O HMDB0001906 [0,2,0,0,0,0|1,0,1]=4 93 B6R0.7 CC(C)(O)C(=O)O HMDB0000729 [0,2,0,0,0,0|0,0,1]=3