0 B3R0.1 C(=O)CCl HMDB0013860 [0,0,0,0,0,0|1,0,1]=2 1 B3R0.1 C/C=N/O HMDB0003656 [0,0,0,0,0,0|1,0,2]=3 2 B3R0.1 CCC=O HMDB0003366 [0,0,0,0,0,0|0,0,2]=2 3 B3R0.1 CCCO HMDB0000820 [0,0,0,0,0,0|0,0,4]=4 4 B3R0.1 CCSC HMDB0031238 [0,0,0,0,0,0|2,0,2]=4 5 B3R0.1 CNC=O HMDB0001122 [0,0,0,0,0,0|1,0,1]=2 6 B3R0.1 COCCl HMDB0031332 [0,0,0,0,0,0|2,0,2]=4 7 B3R0.1 COOC HMDB0031430 [0,0,0,0,0,0|3,0,1]=4 8 B3R0.1 CSCS HMDB0032428 [0,0,0,0,0,0|1,1,2]=4 9 B3R0.1 CSSC HMDB0005879 [0,0,0,0,0,0|3,0,1]=4 10 B3R0.1 CS[Se]C HMDB0030879 [0,0,0,0,0,0|3,0,1]=4 11 B3R0.1 ClCCCl HMDB0029571 [0,0,0,0,0,0|2,0,2]=4 12 B3R0.1 NCCN HMDB0031225 [0,0,0,0,0,0|2,0,2]=4 13 B3R0.1 NCCO HMDB0000149 [0,0,0,0,0,0|1,0,3]=4 14 B3R0.1 NCCS HMDB0002991 [0,0,0,0,0,0|1,1,2]=4 15 B3R0.1 O=CC#C HMDB0006803 [0,0,0,0,0,0|0,0,2]=2 16 B3R0.1 OCC=C HMDB0031652 [0,0,0,0,0,0|0,0,2]=2 17 B3R0.1 OCC=O HMDB0003344 [0,0,0,0,0,0|1,0,1]=2 18 B3R0.1 OCCO HMDB0032262 [0,0,0,0,0,0|1,0,3]=4 19 B3R0.1 OSC#N HMDB0012974 [0,0,0,0,0,0|2,0,2]=4 20 B3R0.1 SCC=C HMDB0031635 [0,0,0,0,0,0|0,1,1]=2 21 B3R0.1 SCCS HMDB0031707 [0,0,0,0,0,0|1,1,2]=4 22 B3R0.1 [O-]ON=O HMDB0002179 [0,0,0,0,0,0|3,0,0]=3 23 B2R0.1 CC=O HMDB0000990 [1,0,0,0,0,0|0,0,1]=2 24 B2R0.1 CCC HMDB0031630 [1,0,0,0,0,0|0,0,3]=4 25 B2R0.1 CCN HMDB0013231 [1,0,0,0,0,0|1,0,2]=4 26 B2R0.1 CNC HMDB0000087 [1,0,0,0,0,0|1,0,2]=4 27 B2R0.1 CSC HMDB0002303 [1,0,0,0,0,0|1,0,2]=4 28 B2R0.1 ClCCl HMDB0031548 [1,0,0,0,0,0|2,0,1]=4 29 B2R0.1 NC=O HMDB0001536 [1,0,0,0,0,0|1,0,0]=2 30 B2R0.1 O=C=O HMDB0001967 [1,0,0,0,0,0|1,0,1]=3 31 B2R0.1 O=[Te]=O HMDB0012288 [1,0,0,0,0,0|2,0,0]=3 32 B2R0.1 [O-]C#N HMDB0002078 [1,0,0,0,0,0|1,0,2]=4 33 B2R0.1 [O-]N=O HMDB0002786 [1,0,0,0,0,0|2,0,0]=3 34 B2R0.1 [O-][Cl]=O HMDB0002077 [1,0,0,0,0,0|2,0,0]=3 35 B2R0.1 [S-]C#N HMDB0001453 [1,0,0,0,0,0|1,1,1]=4 36 B4R0.1 CC(=C)C=C HMDB0032344 [0,1,0,0,0,0|1,0,0]=2 37 B4R0.1 CC(=O)C=O HMDB0001167 [0,1,0,0,0,0|0,0,1]=2 38 B4R0.1 CC(=O)CN HMDB0002134 [0,1,0,0,0,0|1,0,1]=3 39 B4R0.1 CC(=O)CO HMDB0006961 [0,1,0,0,0,0|1,0,1]=3 40 B4R0.1 CC(=O)CS HMDB0030025 [0,1,0,0,0,0|1,0,1]=3 41 B4R0.1 CC(=O)OO HMDB0031608 [0,1,0,0,0,0|2,0,0]=3 42 B4R0.1 CC(C)C=O HMDB0031243 [0,1,0,0,0,0|0,0,2]=3 43 B4R0.1 CCC(C)=O HMDB0000474 [0,1,0,0,0,0|0,0,2]=3 44 B4R0.1 CN(C)N=O HMDB0031419 [0,1,0,0,0,0|2,0,1]=4 45 B4R0.1 CNC(N)=N HMDB0001522 [0,1,0,0,0,0|2,0,1]=4 46 B4R0.1 COC(C)=O HMDB0031523 [0,1,0,0,0,0|1,0,1]=3 47 B4R0.1 CSC(C)=O HMDB0031189 [0,1,0,0,0,0|1,0,1]=3 48 B4R0.1 C[C@@H](O)C=O HMDB0006458 [0,1,0,0,0,0|0,0,2]=3 49 B4R0.1 C[C@H](O)C=O HMDB0003052 [0,1,0,0,0,0|0,0,2]=3 50 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [0,1,0,0,0,0|2,0,0]=3 51 B4R0.1 NC(=O)C=C HMDB0004296 [0,1,0,0,0,0|0,0,0]=1 52 B4R0.1 NC(=O)C=C HMDB0032161 [0,1,0,0,0,0|0,0,0]=1 53 B4R0.1 NCC(O)=O HMDB0000123 [0,1,0,0,0,0|1,0,1]=3 54 B4R0.1 OC(=O)C#C HMDB0006804 [0,1,0,0,0,0|0,0,2]=3 55 B4R0.1 OC(=O)C=C HMDB0031647 [0,1,0,0,0,0|0,0,0]=1 56 B4R0.1 OC(=O)C=O HMDB0000119 [0,1,0,0,0,0|1,0,0]=2 57 B4R0.1 OC(=O)CCl HMDB0031331 [0,1,0,0,0,0|1,0,1]=3 58 B4R0.1 OCC(O)=O HMDB0000115 [0,1,0,0,0,0|1,0,1]=3 59 B4R0.2 C/C=C/SO HMDB0031636 [0,1,0,0,0,0|0,0,2]=3 60 B4R0.2 C=CCC#N HMDB0031323 [0,1,0,0,0,0|1,0,1]=3 61 B4R0.2 CCCC=O HMDB0003543 [0,1,0,0,0,0|0,0,2]=3 62 B4R0.2 CCOC=O HMDB0031229 [0,1,0,0,0,0|0,0,2]=3 63 B4R0.2 CCON=O HMDB0031239 [0,1,0,0,0,0|1,0,2]=4 64 B4R0.2 CSCC=C HMDB0031653 [0,1,0,0,0,0|0,1,1]=3 65 B4R0.2 CSCC=O HMDB0031718 [0,1,0,0,0,0|0,0,2]=3 66 B4R0.2 C[Se]CC=C HMDB0030878 [0,1,0,0,0,0|0,1,1]=3 67 B4R0.2 ClC/C=C/Cl HMDB0013592 [0,1,0,0,0,0|1,0,1]=3 68 B4R0.2 NCCC=O HMDB0001106 [0,1,0,0,0,0|0,0,2]=3 69 B4R0.2 O=CCC#C HMDB0006853 [0,1,0,0,0,0|0,0,2]=3 70 B4R0.2 O=CCC=O HMDB0006112 [0,1,0,0,0,0|0,0,1]=2 71 B4R0.2 OCCC=C HMDB0031324 [0,1,0,0,0,0|0,0,2]=3 72 B4R0.2 OCCC=O HMDB0003453 [0,1,0,0,0,0|0,0,2]=3 73 B1R0.1 BrBr HMDB0031434 [2,0,0,0,0,0|2,0,0]=4 74 B1R0.1 C#[N-] HMDB0002084 [2,0,0,0,0,0|1,0,1]=4 75 B1R0.1 C=C HMDB0029594 [2,0,0,0,0,0|0,0,0]=2 76 B1R0.1 C=O HMDB0001426 [2,0,0,0,0,0|0,0,0]=2 77 B1R0.1 CBr HMDB0031524 [2,0,0,0,0,0|1,0,1]=4 78 B1R0.1 CN HMDB0000164 [2,0,0,0,0,0|1,0,1]=4 79 B1R0.1 CS HMDB0003227 [2,0,0,0,0,0|0,1,1]=4 80 B1R0.1 Cl[Tl] HMDB0013724 [2,0,0,0,0,0|2,0,0]=4 81 B1R0.1 NN HMDB0012973 [2,0,0,0,0,0|2,0,0]=4 82 B1R0.1 NO HMDB0003338 [2,0,0,0,0,0|1,0,1]=4 83 B1R0.1 O=O HMDB0001377 [2,0,0,0,0,0|1,0,0]=3 84 B1R0.1 OO HMDB0003125 [2,0,0,0,0,0|1,0,1]=4 85 B1R0.1 [C-]#[O+] HMDB0001361 [2,0,0,0,0,0|0,0,2]=4 86 B1R0.1 [H][H] HMDB0001362 [2,0,0,0,0,0|2,0,0]=4 87 B1R0.1 [NH3+][O-] HMDB0032439 [2,0,0,0,0,0|1,0,1]=4 88 B1R0.1 [N]=O HMDB0003378 [2,0,0,0,0,0|1,0,0]=3 89 B1R0.1 [O-]Cl HMDB0001050 [2,0,0,0,0,0|1,0,1]=4 90 B1R0.1 [O][O-] HMDB0002168 [2,0,0,0,0,0|1,0,1]=4 91 B3R0.2 CC(C)=O HMDB0001659 [1,1,0,0,0,0|0,0,1]=3 92 B3R0.2 CC(N)=O HMDB0031645 [1,1,0,0,0,0|0,0,1]=3 93 B3R0.2 CC(O)=O HMDB0000042 [1,1,0,0,0,0|0,0,1]=3 94 B3R0.2 CC(S)=O HMDB0031188 [1,1,0,0,0,0|0,0,1]=3 95 B3R0.2 ClC(Cl)=C HMDB0032554 [1,1,0,0,0,0|1,0,0]=3 96 B3R0.2 NC(N)=N HMDB0001842 [1,1,0,0,0,0|2,0,0]=4 97 B3R0.2 NC(N)=O HMDB0000294 [1,1,0,0,0,0|1,0,0]=3 98 B3R0.2 NC(O)=O HMDB0003551 [1,1,0,0,0,0|1,0,0]=3 99 B3R0.2 OC(O)=O HMDB0003538 [1,1,0,0,0,0|1,0,0]=3 100 B3R0.2 OC([O-])=O HMDB0000595 [1,1,0,0,0,0|1,0,0]=3 101 B3R0.2 OS([O-])=O HMDB0001033 [1,1,0,0,0,0|2,0,0]=4 102 B3R0.2 [O-]C([O-])=O HMDB0031453 [1,1,0,0,0,0|1,0,0]=3 103 B3R0.2 [O-]S([O-])=O HMDB0000240 [1,1,0,0,0,0|2,0,0]=4 104 B3R0.2 [O-][Cl](=O)=O HMDB0002036 [1,1,0,0,0,0|2,0,0]=4 105 B3R0.2 [O-][I](=O)=O HMDB0001061 [1,1,0,0,0,0|2,0,0]=4 106 B3R0.2 [O-][N+]([O-])=O HMDB0002878 [1,1,0,0,0,0|2,0,0]=4 107 B3R0.2 [O-][Se]([O-])=O HMDB0011119 [1,1,0,0,0,0|2,0,0]=4 108 B5R0.1 C/C=C/C(C)=O HMDB0001184 [0,2,0,0,0,0|0,0,0]=2 109 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,2,0,0,0,0|0,0,0]=2 110 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,2,0,0,0,0|0,0,0]=2 111 B5R0.1 CC(=C)CCO HMDB0030126 [0,2,0,0,0,0|0,0,2]=4 112 B5R0.1 CC(=O)CC=C HMDB0031606 [0,2,0,0,0,0|0,0,0]=2 113 B5R0.1 CC(=O)OC=C HMDB0031209 [0,2,0,0,0,0|0,0,0]=2 114 B5R0.1 CC(C)=CC=O HMDB0012157 [0,2,0,0,0,0|0,0,0]=2 115 B5R0.1 CC(C)=CCO HMDB0030124 [0,2,0,0,0,0|0,0,2]=4 116 B5R0.1 CC(C)=CCS HMDB0031529 [0,2,0,0,0,0|0,1,1]=4 117 B5R0.1 CCCC(O)=O HMDB0000039 [0,2,0,0,0,0|0,0,2]=4 118 B5R0.1 CCNC(C)=O HMDB0031215 [0,2,0,0,0,0|0,0,2]=4 119 B5R0.1 CCOC(C)=O HMDB0031217 [0,2,0,0,0,0|0,0,2]=4 120 B5R0.1 CCOC(N)=O HMDB0031219 [0,2,0,0,0,0|0,0,2]=4 121 B5R0.1 CCOC(O)=O HMDB0031232 [0,2,0,0,0,0|0,0,2]=4 122 B5R0.1 CCSC(C)=O HMDB0031190 [0,2,0,0,0,0|0,0,2]=4 123 B5R0.1 CNCC(O)=O HMDB0000271 [0,2,0,0,0,0|0,0,2]=4 124 B5R0.1 COCC(O)=O HMDB0041929 [0,2,0,0,0,0|0,0,2]=4 125 B5R0.1 NCCC(O)=O HMDB0000056 [0,2,0,0,0,0|0,0,2]=4 126 B5R0.1 OC(=O)CC=O HMDB0011111 [0,2,0,0,0,0|0,0,1]=3 127 B5R0.1 OC(=O)CCI HMDB0031252 [0,2,0,0,0,0|0,0,2]=4 128 B5R0.1 OCCC(O)=O HMDB0000700 [0,2,0,0,0,0|0,0,2]=4 129 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,2,0,0,0,0|0,0,0]=2 130 B5R0.3 CCC(=O)C=C HMDB0031607 [0,2,0,0,0,0|0,0,0]=2 131 B5R0.3 CCC(=O)CO HMDB0031507 [0,2,0,0,0,0|0,0,2]=4 132 B5R0.3 CCC(=O)OC HMDB0030062 [0,2,0,0,0,0|0,0,2]=4 133 B5R0.3 CCC(=O)SC HMDB0031192 [0,2,0,0,0,0|0,0,2]=4 134 B5R0.3 CCC(C)C=O HMDB0031526 [0,2,0,0,0,0|0,0,2]=4 135 B5R0.3 CCC(O)C=C HMDB0031605 [0,2,0,0,0,0|0,0,2]=4 136 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,2,0,0,0,0|0,0,2]=4 137 B5R0.3 CNC(=O)NC HMDB0029198 [0,2,0,0,0,0|1,0,1]=4 138 B5R0.3 COC(=O)OC HMDB0029580 [0,2,0,0,0,0|1,0,1]=4 139 B5R0.3 OCC(=O)CO HMDB0001882 [0,2,0,0,0,0|1,0,1]=4 140 B5R0.3 OCC(O)C=O HMDB0001051 [0,2,0,0,0,0|0,0,2]=4 141 B5R0.4 C[N+](C)(C)C=C HMDB0031259 [0,2,0,0,0,0|2,0,0]=4 142 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,2,0,0,0,0|0,0,0]=2 143 B5R0.5 CC(=O)C(C)=O HMDB0003407 [0,2,0,0,0,0|0,0,1]=3 144 B5R0.5 CC(=O)C(O)=O HMDB0000243 [0,2,0,0,0,0|0,0,1]=3 145 B5R0.5 CC(C)C(O)=O HMDB0001873 [0,2,0,0,0,0|0,0,2]=4 146 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,2,0,0,0,0|0,0,2]=4 147 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [0,2,0,0,0,0|0,0,2]=4 148 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [0,2,0,0,0,0|0,0,2]=4 149 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [0,2,0,0,0,0|0,0,2]=4 150 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [0,2,0,0,0,0|0,0,2]=4 151 B5R0.5 OC(=O)C(O)=O HMDB0002329 [0,2,0,0,0,0|1,0,0]=3 152 B5R0.2 C=C/C=C\C=O HMDB0031597 [0,2,0,0,0,0|0,0,0]=2 153 B5R0.2 C=CCCC=O HMDB0032458 [0,2,0,0,0,0|0,0,0]=2 154 B5R0.2 C=CCN=C=S HMDB0005843 [0,2,0,0,0,0|0,1,1]=4 155 B5R0.2 C=CCSC#N HMDB0029755 [0,2,0,0,0,0|0,1,1]=4 156 B5R0.2 CC/C=C\C=O HMDB0031601 [0,2,0,0,0,0|0,0,0]=2 157 B5R0.2 CC/C=C\CO HMDB0031604 [0,2,0,0,0,0|0,0,2]=4 158 B5R0.2 CCCCC=O HMDB0031206 [0,2,0,0,0,0|0,0,2]=4 159 B5R0.2 CSCCC=O HMDB0031857 [0,2,0,0,0,0|0,0,2]=4 160 B5R0.2 C[Se]S/C=C/C HMDB0030880 [0,2,0,0,0,0|0,1,1]=4 161 B5R0.2 C[Se]SCC=C HMDB0030877 [0,2,0,0,0,0|0,1,1]=4 162 B5R0.2 NCCCC=O HMDB0001080 [0,2,0,0,0,0|0,0,2]=4 163 B5R1.1 O1C=CC=C1 HMDB0013785 [0,1,0,1,0,0|0,0,1]=3 164 B5R1.1 S1C=CC=C1 HMDB0029718 [0,1,0,1,0,0|0,1,0]=3 165 B5R1.1 S1C=CN=C1 HMDB0029713 [0,1,0,1,0,0|0,1,0]=3