0 B3R0.2 CC(C)=O HMDB0001659 [0,0,0,0,0,0|1,0,0]=1 1 B3R0.2 CC(C)O HMDB0000863 [0,0,0,0,0,0|1,0,1]=2 2 B3R0.2 CC(C)S HMDB0031634 [0,0,0,0,0,0|1,1,1]=3 3 B3R0.2 CC(N)=O HMDB0031645 [0,0,0,0,0,0|1,0,0]=1 4 B3R0.2 CC(O)=O HMDB0000042 [0,0,0,0,0,0|0,0,0]=0 5 B3R0.2 CC(S)=O HMDB0031188 [0,0,0,0,0,0|0,1,0]=1 6 B3R0.2 CC(S)S HMDB0032253 [0,0,0,0,0,0|0,2,1]=3 7 B3R0.2 C[As](C)O HMDB0012216 [0,0,0,0,0,0|2,0,0]=2 8 B3R0.2 C[As](O)O HMDB0012259 [0,0,0,0,0,0|1,0,1]=2 9 B3R0.2 C[S+](C)C HMDB0012295 [0,0,0,0,0,0|3,0,0]=3 10 B3R0.2 C[Se+](C)C HMDB0042052 [0,0,0,0,0,0|3,0,0]=3 11 B3R0.2 ClC(Cl)=C HMDB0032554 [0,0,0,0,0,0|2,0,1]=3 12 B3R0.2 ClC(Cl)Cl HMDB0029596 [0,0,0,0,0,0|3,0,1]=4 13 B3R0.2 NC(N)=N HMDB0001842 [0,0,0,0,0,0|3,0,0]=3 14 B3R0.2 NC(N)=O HMDB0000294 [0,0,0,0,0,0|2,0,0]=2 15 B3R0.2 NC(O)=O HMDB0003551 [0,0,0,0,0,0|1,0,0]=1 16 B3R0.2 OC(O)=O HMDB0003538 [0,0,0,0,0,0|1,0,0]=1 17 B3R0.2 OC([O-])=O HMDB0000595 [0,0,0,0,0,0|1,0,0]=1 18 B3R0.2 OS([O-])=O HMDB0001033 [0,0,0,0,0,0|2,0,0]=2 19 B3R0.2 [O-]C([O-])=O HMDB0031453 [0,0,0,0,0,0|1,0,1]=2 20 B3R0.2 [O-]P([O-])[O-] HMDB0001443 [0,0,0,0,0,0|2,0,2]=4 21 B3R0.2 [O-]S([O-])=O HMDB0000240 [0,0,0,0,0,0|2,0,1]=3 22 B3R0.2 [O-][As]([O-])[O-] HMDB0011620 [0,0,0,0,0,0|2,0,2]=4 23 B3R0.2 [O-][Cl](=O)=O HMDB0002036 [0,0,0,0,0,0|2,0,1]=3 24 B3R0.2 [O-][I](=O)=O HMDB0001061 [0,0,0,0,0,0|2,0,1]=3 25 B3R0.2 [O-][N+]([O-])=O HMDB0002878 [0,0,0,0,0,0|2,0,1]=3 26 B3R0.2 [O-][Se]([O-])=O HMDB0011119 [0,0,0,0,0,0|2,0,1]=3 27 B2R0.1 CC=O HMDB0000990 [1,0,0,0,0,0|0,0,0]=1 28 B2R0.1 CCC HMDB0031630 [1,0,0,0,0,0|1,0,1]=3 29 B2R0.1 CCN HMDB0013231 [1,0,0,0,0,0|1,0,1]=3 30 B2R0.1 CNC HMDB0000087 [1,0,0,0,0,0|2,0,0]=3 31 B2R0.1 CSC HMDB0002303 [1,0,0,0,0,0|2,0,0]=3 32 B2R0.1 ClCCl HMDB0031548 [1,0,0,0,0,0|2,0,1]=4 33 B2R0.1 NC=O HMDB0001536 [1,0,0,0,0,0|1,0,0]=2 34 B2R0.1 O=C=O HMDB0001967 [1,0,0,0,0,0|0,0,2]=3 35 B2R0.1 O=[Te]=O HMDB0012288 [1,0,0,0,0,0|1,0,1]=3 36 B2R0.1 [O-]C#N HMDB0002078 [1,0,0,0,0,0|1,0,2]=4 37 B2R0.1 [O-]N=O HMDB0002786 [1,0,0,0,0,0|1,0,1]=3 38 B2R0.1 [O-][Cl]=O HMDB0002077 [1,0,0,0,0,0|1,0,1]=3 39 B2R0.1 [S-]C#N HMDB0001453 [1,0,0,0,0,0|1,1,1]=4 40 B4R0.1 CC(=C)C=C HMDB0032344 [0,1,0,0,0,0|2,0,0]=3 41 B4R0.1 CC(=O)C=O HMDB0001167 [0,1,0,0,0,0|0,0,1]=2 42 B4R0.1 CC(=O)CN HMDB0002134 [0,1,0,0,0,0|1,0,0]=2 43 B4R0.1 CC(=O)CO HMDB0006961 [0,1,0,0,0,0|0,0,0]=1 44 B4R0.1 CC(=O)CS HMDB0030025 [0,1,0,0,0,0|0,1,0]=2 45 B4R0.1 CC(=O)OO HMDB0031608 [0,1,0,0,0,0|0,0,0]=1 46 B4R0.1 CC(C)C=O HMDB0031243 [0,1,0,0,0,0|1,0,1]=3 47 B4R0.1 CC(C)CO HMDB0006006 [0,1,0,0,0,0|1,0,1]=3 48 B4R0.1 CC(C)CS HMDB0031245 [0,1,0,0,0,0|1,1,1]=4 49 B4R0.1 CC(Cl)CO HMDB0031335 [0,1,0,0,0,0|1,0,1]=3 50 B4R0.1 CC(N)CN HMDB0013136 [0,1,0,0,0,0|2,0,1]=4 51 B4R0.1 CC(O)CN HMDB0012136 [0,1,0,0,0,0|1,0,1]=3 52 B4R0.1 CC(S)CS HMDB0031631 [0,1,0,0,0,0|0,2,1]=4 53 B4R0.1 CCC(C)=O HMDB0000474 [0,1,0,0,0,0|1,0,0]=2 54 B4R0.1 CCC(C)N HMDB0032179 [0,1,0,0,0,0|2,0,1]=4 55 B4R0.1 CCC(C)O HMDB0011469 [0,1,0,0,0,0|1,0,1]=3 56 B4R0.1 CN(C)N=O HMDB0031419 [0,1,0,0,0,0|2,0,0]=3 57 B4R0.1 CNC(N)=N HMDB0001522 [0,1,0,0,0,0|2,0,0]=3 58 B4R0.1 COC(C)=O HMDB0031523 [0,1,0,0,0,0|0,0,0]=1 59 B4R0.1 CSC(C)=O HMDB0031189 [0,1,0,0,0,0|0,1,0]=2 60 B4R0.1 C[C@@H](O)C=O HMDB0006458 [0,1,0,0,0,0|0,0,1]=2 61 B4R0.1 C[C@H](O)C=O HMDB0003052 [0,1,0,0,0,0|0,0,1]=2 62 B4R0.1 C[C@H](O)CO HMDB0006213 [0,1,0,0,0,0|0,0,2]=3 63 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [0,1,0,0,0,0|2,0,1]=4 64 B4R0.1 NC(=O)C=C HMDB0004296 [0,1,0,0,0,0|1,0,1]=3 65 B4R0.1 NC(=O)C=C HMDB0032161 [0,1,0,0,0,0|1,0,1]=3 66 B4R0.1 NCC(O)=O HMDB0000123 [0,1,0,0,0,0|0,0,0]=1 67 B4R0.1 OC(=O)C#C HMDB0006804 [0,1,0,0,0,0|0,0,1]=2 68 B4R0.1 OC(=O)C=C HMDB0031647 [0,1,0,0,0,0|0,0,1]=2 69 B4R0.1 OC(=O)C=O HMDB0000119 [0,1,0,0,0,0|0,0,1]=2 70 B4R0.1 OC(=O)CCl HMDB0031331 [0,1,0,0,0,0|0,0,0]=1 71 B4R0.1 OCC(O)=O HMDB0000115 [0,1,0,0,0,0|0,0,0]=1 72 B4R0.1 O[S](O)C#N HMDB0012916 [0,1,0,0,0,0|1,0,2]=4 73 B4R0.3 CC(C)(C)O HMDB0031456 [0,1,0,0,0,0|1,0,1]=3 74 B4R0.3 CS(C)(=O)=O HMDB0004983 [0,1,0,0,0,0|1,0,1]=3 75 B4R0.3 C[As](C)([O-])=O HMDB0011625 [0,1,0,0,0,0|1,0,1]=3 76 B4R0.3 C[As](O)(O)=O HMDB0012258 [0,1,0,0,0,0|1,0,0]=2 77 B4R0.3 C[N+](C)(C)[O-] HMDB0000925 [0,1,0,0,0,0|2,0,1]=4 78 B4R0.3 OP(O)(O)=O HMDB0002142 [0,1,0,0,0,0|2,0,0]=3 79 B4R0.3 OP(O)(O)=[Se] HMDB0003840 [0,1,0,0,0,0|2,0,1]=4 80 B4R0.3 OP(O)([O-])=[Se] HMDB0006407 [0,1,0,0,0,0|2,0,1]=4 81 B4R0.3 OP([O-])([O-])=O HMDB0000973 [0,1,0,0,0,0|2,0,0]=3 82 B4R0.3 O[As](O)(O)=O HMDB0012190 [0,1,0,0,0,0|2,0,0]=3 83 B4R0.3 O[Si](O)(O)O HMDB0031436 [0,1,0,0,0,0|1,1,1]=4 84 B4R0.3 [O-]P([O-])([O-])=O HMDB0001429 [0,1,0,0,0,0|2,0,1]=4 85 B4R0.3 [O-]S([O-])(=O)=O HMDB0001448 [0,1,0,0,0,0|2,0,1]=4 86 B4R0.3 [O-]S([S-])(=O)=O HMDB0000257 [0,1,0,0,0,0|2,0,1]=4 87 B4R1.2 CC1CO1 HMDB0031558 [0,0,0,1,0,0|1,0,1]=3 88 B4R1.2 CC1CO1 HMDB0032263 [0,0,0,1,0,0|1,0,1]=3 89 B1R0.1 BrBr HMDB0031434 [2,0,0,0,0,0|2,0,0]=4 90 B1R0.1 C#[N-] HMDB0002084 [2,0,0,0,0,0|1,0,1]=4 91 B1R0.1 C=C HMDB0029594 [2,0,0,0,0,0|0,0,1]=3 92 B1R0.1 C=O HMDB0001426 [2,0,0,0,0,0|0,0,0]=2 93 B1R0.1 CBr HMDB0031524 [2,0,0,0,0,0|1,0,0]=3 94 B1R0.1 CN HMDB0000164 [2,0,0,0,0,0|1,0,0]=3 95 B1R0.1 CS HMDB0003227 [2,0,0,0,0,0|0,1,0]=3 96 B1R0.1 Cl[Tl] HMDB0013724 [2,0,0,0,0,0|2,0,0]=4 97 B1R0.1 NN HMDB0012973 [2,0,0,0,0,0|2,0,0]=4 98 B1R0.1 NO HMDB0003338 [2,0,0,0,0,0|1,0,0]=3 99 B1R0.1 O=O HMDB0001377 [2,0,0,0,0,0|0,0,1]=3 100 B1R0.1 OO HMDB0003125 [2,0,0,0,0,0|0,0,1]=3 101 B1R0.1 [C-]#[O+] HMDB0001361 [2,0,0,0,0,0|0,0,2]=4 102 B1R0.1 [H][H] HMDB0001362 [2,0,0,0,0,0|2,0,0]=4 103 B1R0.1 [NH3+][O-] HMDB0032439 [2,0,0,0,0,0|1,0,1]=4 104 B1R0.1 [N]=O HMDB0003378 [2,0,0,0,0,0|1,0,0]=3 105 B1R0.1 [O-]Cl HMDB0001050 [2,0,0,0,0,0|1,0,1]=4 106 B1R0.1 [O][O-] HMDB0002168 [2,0,0,0,0,0|0,0,2]=4 107 B3R0.1 C(=O)CCl HMDB0013860 [1,1,0,0,0,0|0,0,0]=2 108 B3R0.1 C/C=N/O HMDB0003656 [1,1,0,0,0,0|0,0,0]=2 109 B3R0.1 CCC=O HMDB0003366 [1,1,0,0,0,0|0,0,0]=2 110 B3R0.1 CCCO HMDB0000820 [1,1,0,0,0,0|0,0,1]=3 111 B3R0.1 CCSC HMDB0031238 [1,1,0,0,0,0|0,1,1]=4 112 B3R0.1 CNC=O HMDB0001122 [1,1,0,0,0,0|0,0,0]=2 113 B3R0.1 COCCl HMDB0031332 [1,1,0,0,0,0|1,0,1]=4 114 B3R0.1 COOC HMDB0031430 [1,1,0,0,0,0|1,0,0]=3 115 B3R0.1 CSCS HMDB0032428 [1,1,0,0,0,0|0,1,1]=4 116 B3R0.1 CSSC HMDB0005879 [1,1,0,0,0,0|1,1,0]=4 117 B3R0.1 CS[Se]C HMDB0030879 [1,1,0,0,0,0|1,1,0]=4 118 B3R0.1 ClCCCl HMDB0029571 [1,1,0,0,0,0|1,0,1]=4 119 B3R0.1 NCCN HMDB0031225 [1,1,0,0,0,0|1,0,1]=4 120 B3R0.1 NCCO HMDB0000149 [1,1,0,0,0,0|0,0,1]=3 121 B3R0.1 NCCS HMDB0002991 [1,1,0,0,0,0|0,1,1]=4 122 B3R0.1 O=CC#C HMDB0006803 [1,1,0,0,0,0|0,0,1]=3 123 B3R0.1 OCC=C HMDB0031652 [1,1,0,0,0,0|0,0,1]=3 124 B3R0.1 OCC=O HMDB0003344 [1,1,0,0,0,0|0,0,0]=2 125 B3R0.1 OCCO HMDB0032262 [1,1,0,0,0,0|0,0,1]=3 126 B3R0.1 OSC#N HMDB0012974 [1,1,0,0,0,0|1,0,1]=4 127 B3R0.1 SCC=C HMDB0031635 [1,1,0,0,0,0|1,0,0]=3 128 B3R0.1 SCCS HMDB0031707 [1,1,0,0,0,0|0,1,1]=4 129 B3R0.1 [O-]ON=O HMDB0002179 [1,1,0,0,0,0|1,0,0]=3 130 B5R0.1 C/C=C/C(C)=O HMDB0001184 [0,2,0,0,0,0|1,0,0]=3 131 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,2,0,0,0,0|0,0,0]=2 132 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,2,0,0,0,0|0,0,0]=2 133 B5R0.1 CC(=C)CCO HMDB0030126 [0,2,0,0,0,0|1,0,0]=3 134 B5R0.1 CC(=O)CC=C HMDB0031606 [0,2,0,0,0,0|1,0,0]=3 135 B5R0.1 CC(=O)OC=C HMDB0031209 [0,2,0,0,0,0|0,0,0]=2 136 B5R0.1 CC(C)=CC=O HMDB0012157 [0,2,0,0,0,0|1,0,0]=3 137 B5R0.1 CC(C)=CCO HMDB0030124 [0,2,0,0,0,0|1,0,0]=3 138 B5R0.1 CC(C)=CCS HMDB0031529 [0,2,0,0,0,0|1,1,0]=4 139 B5R0.1 CC(C)CCO HMDB0006007 [0,2,0,0,0,0|1,0,1]=4 140 B5R0.1 CC(O)CCO HMDB0031320 [0,2,0,0,0,0|0,0,2]=4 141 B5R0.1 CCCC(O)=O HMDB0000039 [0,2,0,0,0,0|0,0,0]=2 142 B5R0.1 CCNC(C)=O HMDB0031215 [0,2,0,0,0,0|1,0,0]=3 143 B5R0.1 CCOC(C)=O HMDB0031217 [0,2,0,0,0,0|0,0,0]=2 144 B5R0.1 CCOC(N)=O HMDB0031219 [0,2,0,0,0,0|1,0,0]=3 145 B5R0.1 CCOC(O)=O HMDB0031232 [0,2,0,0,0,0|0,0,0]=2 146 B5R0.1 CCSC(C)=O HMDB0031190 [0,2,0,0,0,0|0,1,0]=3 147 B5R0.1 CN(C)CCO HMDB0032231 [0,2,0,0,0,0|2,0,0]=4 148 B5R0.1 CNCC(O)=O HMDB0000271 [0,2,0,0,0,0|0,0,0]=2 149 B5R0.1 COCC(O)=O HMDB0041929 [0,2,0,0,0,0|0,0,0]=2 150 B5R0.1 NCCC(O)=O HMDB0000056 [0,2,0,0,0,0|0,0,0]=2 151 B5R0.1 NCCS(O)=O HMDB0000965 [0,2,0,0,0,0|1,0,0]=3 152 B5R0.1 OC(=O)CC=O HMDB0011111 [0,2,0,0,0,0|0,0,0]=2 153 B5R0.1 OC(=O)CCI HMDB0031252 [0,2,0,0,0,0|0,0,0]=2 154 B5R0.1 OCCC(O)=O HMDB0000700 [0,2,0,0,0,0|0,0,0]=2 155 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,2,0,0,0,0|1,0,0]=3 156 B5R0.3 CCC(=O)C=C HMDB0031607 [0,2,0,0,0,0|1,0,0]=3 157 B5R0.3 CCC(=O)CO HMDB0031507 [0,2,0,0,0,0|0,0,0]=2 158 B5R0.3 CCC(=O)OC HMDB0030062 [0,2,0,0,0,0|0,0,0]=2 159 B5R0.3 CCC(=O)SC HMDB0031192 [0,2,0,0,0,0|0,1,0]=3 160 B5R0.3 CCC(C)C=O HMDB0031526 [0,2,0,0,0,0|1,0,1]=4 161 B5R0.3 CCC(C)CO HMDB0031527 [0,2,0,0,0,0|1,0,1]=4 162 B5R0.3 CCC(O)C=C HMDB0031605 [0,2,0,0,0,0|1,0,1]=4 163 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,2,0,0,0,0|1,0,1]=4 164 B5R0.3 CNC(=O)NC HMDB0029198 [0,2,0,0,0,0|1,0,0]=3 165 B5R0.3 COC(=O)OC HMDB0029580 [0,2,0,0,0,0|0,0,0]=2 166 B5R0.3 COC(C)OC HMDB0030061 [0,2,0,0,0,0|0,0,2]=4 167 B5R0.3 OCC(=O)CO HMDB0001882 [0,2,0,0,0,0|0,0,0]=2 168 B5R0.3 OCC(O)C=O HMDB0001051 [0,2,0,0,0,0|0,0,1]=3 169 B5R0.3 OCC(O)CCl HMDB0031334 [0,2,0,0,0,0|0,0,2]=4 170 B5R0.3 OCC(O)CO HMDB0000131 [0,2,0,0,0,0|0,0,2]=4 171 B5R0.4 CSS(C)(=O)=O HMDB0031832 [0,2,0,0,0,0|1,0,1]=4 172 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,2,0,0,0,0|1,0,0]=3 173 B5R0.5 CC(=O)C(C)=O HMDB0003407 [0,2,0,0,0,0|0,0,1]=3 174 B5R0.5 CC(=O)C(O)=O HMDB0000243 [0,2,0,0,0,0|0,0,0]=2 175 B5R0.5 CC(C)C(O)=O HMDB0001873 [0,2,0,0,0,0|0,0,0]=2 176 B5R0.5 CC(O)C(C)O HMDB0003156 [0,2,0,0,0,0|0,0,2]=4 177 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,2,0,0,0,0|0,0,0]=2 178 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [0,2,0,0,0,0|0,0,0]=2 179 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [0,2,0,0,0,0|0,0,0]=2 180 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [0,2,0,0,0,0|0,0,0]=2 181 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [0,2,0,0,0,0|0,0,0]=2 182 B5R0.5 OC(=O)C(O)=O HMDB0002329 [0,2,0,0,0,0|0,0,1]=3