0 B3R0.1 C(=O)CCl HMDB0013860 [0,0,0,0,0,0|1,1,1]=3 1 B3R0.1 C/C=N/O HMDB0003656 [0,0,0,0,0,0|1,1,1]=3 2 B3R0.1 CCC=O HMDB0003366 [0,0,0,0,0,0|0,1,1]=2 3 B3R0.1 CCCO HMDB0000820 [0,0,0,0,0,0|0,1,0]=1 4 B3R0.1 CCSC HMDB0031238 [0,0,0,0,0,0|2,0,0]=2 5 B3R0.1 CNC=O HMDB0001122 [0,0,0,0,0,0|1,1,1]=3 6 B3R0.1 COCCl HMDB0031332 [0,0,0,0,0,0|2,0,0]=2 7 B3R0.1 COOC HMDB0031430 [0,0,0,0,0,0|3,0,0]=3 8 B3R0.1 CSCS HMDB0032428 [0,0,0,0,0,0|1,0,0]=1 9 B3R0.1 CSSC HMDB0005879 [0,0,0,0,0,0|3,0,0]=3 10 B3R0.1 CS[Se]C HMDB0030879 [0,0,0,0,0,0|3,0,0]=3 11 B3R0.1 ClCCCl HMDB0029571 [0,0,0,0,0,0|2,0,0]=2 12 B3R0.1 NCCN HMDB0031225 [0,0,0,0,0,0|2,0,0]=2 13 B3R0.1 NCCO HMDB0000149 [0,0,0,0,0,0|1,1,0]=2 14 B3R0.1 NCCS HMDB0002991 [0,0,0,0,0,0|1,0,0]=1 15 B3R0.1 O=CC#C HMDB0006803 [0,0,0,0,0,0|0,1,3]=4 16 B3R0.1 OCC=C HMDB0031652 [0,0,0,0,0,0|0,1,2]=3 17 B3R0.1 OCC=O HMDB0003344 [0,0,0,0,0,0|1,1,1]=3 18 B3R0.1 OCCO HMDB0032262 [0,0,0,0,0,0|1,1,0]=2 19 B3R0.1 OSC#N HMDB0012974 [0,0,0,0,0,0|2,1,1]=4 20 B3R0.1 SCC=C HMDB0031635 [0,0,0,0,0,0|0,0,2]=2 21 B3R0.1 SCCS HMDB0031707 [0,0,0,0,0,0|1,0,0]=1 22 B3R0.1 [O-]ON=O HMDB0002179 [0,0,0,0,0,0|3,1,0]=4 23 B2R0.1 CC=O HMDB0000990 [1,0,0,0,0,0|0,1,1]=3 24 B2R0.1 CCC HMDB0031630 [1,0,0,0,0,0|0,0,0]=1 25 B2R0.1 CCN HMDB0013231 [1,0,0,0,0,0|1,0,0]=2 26 B2R0.1 CNC HMDB0000087 [1,0,0,0,0,0|1,0,0]=2 27 B2R0.1 CSC HMDB0002303 [1,0,0,0,0,0|1,0,0]=2 28 B2R0.1 ClCCl HMDB0031548 [1,0,0,0,0,0|2,0,0]=3 29 B2R0.1 NC=O HMDB0001536 [1,0,0,0,0,0|1,1,1]=4 30 B2R0.1 O=C=O HMDB0001967 [1,0,0,0,0,0|1,1,1]=4 31 B2R0.1 O=[Te]=O HMDB0012288 [1,0,0,0,0,0|2,1,0]=4 32 B2R0.1 [O-]C#N HMDB0002078 [1,0,0,0,0,0|1,1,1]=4 33 B2R0.1 [O-]N=O HMDB0002786 [1,0,0,0,0,0|2,1,0]=4 34 B2R0.1 [O-][Cl]=O HMDB0002077 [1,0,0,0,0,0|2,1,0]=4 35 B2R0.1 [S-]C#N HMDB0001453 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.1 CC(=C)C=C HMDB0032344 [0,1,0,0,0,0|1,0,2]=4 37 B4R0.1 CC(=O)C=O HMDB0001167 [0,1,0,0,0,0|0,1,2]=4 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|0,1,1]=3 40 B4R0.1 CC(=O)CS HMDB0030025 [0,1,0,0,0,0|0,0,1]=2 41 B4R0.1 CC(=O)OO HMDB0031608 [0,1,0,0,0,0|1,1,1]=4 42 B4R0.1 CC(C)C=O HMDB0031243 [0,1,0,0,0,0|0,1,1]=3 43 B4R0.1 CC(C)CO HMDB0006006 [0,1,0,0,0,0|0,1,0]=2 44 B4R0.1 CC(C)CS HMDB0031245 [0,1,0,0,0,0|0,0,0]=1 45 B4R0.1 CC(Cl)CO HMDB0031335 [0,1,0,0,0,0|0,1,0]=2 46 B4R0.1 CC(N)CN HMDB0013136 [0,1,0,0,0,0|1,0,0]=2 47 B4R0.1 CC(O)CN HMDB0012136 [0,1,0,0,0,0|1,0,0]=2 48 B4R0.1 CC(S)CS HMDB0031631 [0,1,0,0,0,0|0,0,0]=1 49 B4R0.1 CCC(C)=O HMDB0000474 [0,1,0,0,0,0|0,1,1]=3 50 B4R0.1 CCC(C)N HMDB0032179 [0,1,0,0,0,0|1,0,0]=2 51 B4R0.1 CCC(C)O HMDB0011469 [0,1,0,0,0,0|0,1,0]=2 52 B4R0.1 CN(C)N=O HMDB0031419 [0,1,0,0,0,0|2,1,0]=4 53 B4R0.1 CNC(N)=N HMDB0001522 [0,1,0,0,0,0|2,0,1]=4 54 B4R0.1 COC(C)=O HMDB0031523 [0,1,0,0,0,0|1,1,1]=4 55 B4R0.1 CSC(C)=O HMDB0031189 [0,1,0,0,0,0|1,1,1]=4 56 B4R0.1 C[C@@H](O)C=O HMDB0006458 [0,1,0,0,0,0|0,1,1]=3 57 B4R0.1 C[C@H](O)C=O HMDB0003052 [0,1,0,0,0,0|0,1,1]=3 58 B4R0.1 C[C@H](O)CO HMDB0006213 [0,1,0,0,0,0|0,1,0]=2 59 B4R0.1 NCC(O)=O HMDB0000123 [0,1,0,0,0,0|1,1,1]=4 60 B4R0.1 OC(=O)CCl HMDB0031331 [0,1,0,0,0,0|1,1,1]=4 61 B4R0.1 OCC(O)=O HMDB0000115 [0,1,0,0,0,0|1,1,1]=4 62 B4R0.2 C/C=C/SO HMDB0031636 [0,1,0,0,0,0|0,0,2]=3 63 B4R0.2 C=CCC#N HMDB0031323 [0,1,0,0,0,0|1,0,2]=4 64 B4R0.2 CCCC=O HMDB0003543 [0,1,0,0,0,0|0,1,0]=2 65 B4R0.2 CCCCC HMDB0029603 [0,1,0,0,0,0|1,0,0]=2 66 B4R0.2 CCCCN HMDB0031321 [0,1,0,0,0,0|1,0,0]=2 67 B4R0.2 CCCCO HMDB0004327 [0,1,0,0,0,0|0,1,0]=2 68 B4R0.2 CCCCS HMDB0031322 [0,1,0,0,0,0|0,0,0]=1 69 B4R0.2 CCCSO HMDB0030299 [0,1,0,0,0,0|0,0,0]=1 70 B4R0.2 CCNCC HMDB0041878 [0,1,0,0,0,0|1,0,0]=2 71 B4R0.2 CCOC=O HMDB0031229 [0,1,0,0,0,0|0,1,1]=3 72 B4R0.2 CCON=O HMDB0031239 [0,1,0,0,0,0|1,1,0]=3 73 B4R0.2 CCSCC HMDB0031666 [0,1,0,0,0,0|1,0,0]=2 74 B4R0.2 CSCC=C HMDB0031653 [0,1,0,0,0,0|0,0,2]=3 75 B4R0.2 CSCC=O HMDB0031718 [0,1,0,0,0,0|0,1,1]=3 76 B4R0.2 CSCCO HMDB0032425 [0,1,0,0,0,0|0,1,0]=2 77 B4R0.2 CSCSC HMDB0031317 [0,1,0,0,0,0|1,0,0]=2 78 B4R0.2 CSSSC HMDB0013780 [0,1,0,0,0,0|2,0,0]=3 79 B4R0.2 CS[Se]SC HMDB0030876 [0,1,0,0,0,0|2,0,0]=3 80 B4R0.2 C[Se]CC=C HMDB0030878 [0,1,0,0,0,0|1,0,1]=3 81 B4R0.2 ClC/C=C/Cl HMDB0013592 [0,1,0,0,0,0|1,0,2]=4 82 B4R0.2 NCCC#N HMDB0004101 [0,1,0,0,0,0|1,0,1]=3 83 B4R0.2 NCCC=O HMDB0001106 [0,1,0,0,0,0|0,1,1]=3 84 B4R0.2 NCCCN HMDB0000002 [0,1,0,0,0,0|1,0,0]=2 85 B4R0.2 O=CCC#C HMDB0006853 [0,1,0,0,0,0|0,1,2]=4 86 B4R0.2 O=CCC=O HMDB0006112 [0,1,0,0,0,0|0,1,2]=4 87 B4R0.2 OCCC=C HMDB0031324 [0,1,0,0,0,0|0,1,1]=3 88 B4R0.2 OCCC=O HMDB0003453 [0,1,0,0,0,0|0,1,1]=3 89 B4R0.2 SCCCS HMDB0031632 [0,1,0,0,0,0|0,0,0]=1 90 B4R1.2 CC1CO1 HMDB0031558 [0,0,0,1,0,0|0,1,0]=2 91 B4R1.2 CC1CO1 HMDB0032263 [0,0,0,1,0,0|0,1,0]=2 92 B1R0.1 BrBr HMDB0031434 [2,0,0,0,0,0|2,0,0]=4 93 B1R0.1 C#[N-] HMDB0002084 [2,0,0,0,0,0|1,0,1]=4 94 B1R0.1 C=C HMDB0029594 [2,0,0,0,0,0|0,0,2]=4 95 B1R0.1 C=O HMDB0001426 [2,0,0,0,0,0|0,1,1]=4 96 B1R0.1 CBr HMDB0031524 [2,0,0,0,0,0|1,0,0]=3 97 B1R0.1 CN HMDB0000164 [2,0,0,0,0,0|1,0,0]=3 98 B1R0.1 CS HMDB0003227 [2,0,0,0,0,0|0,0,0]=2 99 B1R0.1 Cl[Tl] HMDB0013724 [2,0,0,0,0,0|2,0,0]=4 100 B1R0.1 NN HMDB0012973 [2,0,0,0,0,0|2,0,0]=4 101 B1R0.1 NO HMDB0003338 [2,0,0,0,0,0|1,1,0]=4 102 B1R0.1 O=O HMDB0001377 [2,0,0,0,0,0|1,1,0]=4 103 B1R0.1 OO HMDB0003125 [2,0,0,0,0,0|1,1,0]=4 104 B1R0.1 [C-]#[O+] HMDB0001361 [2,0,0,0,0,0|0,1,1]=4 105 B1R0.1 [H][H] HMDB0001362 [2,0,0,0,0,0|2,0,0]=4 106 B1R0.1 [NH3+][O-] HMDB0032439 [2,0,0,0,0,0|1,1,0]=4 107 B1R0.1 [N]=O HMDB0003378 [2,0,0,0,0,0|1,1,0]=4 108 B1R0.1 [O-]Cl HMDB0001050 [2,0,0,0,0,0|1,1,0]=4 109 B1R0.1 [O][O-] HMDB0002168 [2,0,0,0,0,0|1,1,0]=4 110 B3R0.2 CC(C)=O HMDB0001659 [1,1,0,0,0,0|0,0,1]=3 111 B3R0.2 CC(C)O HMDB0000863 [1,1,0,0,0,0|0,0,0]=2 112 B3R0.2 CC(C)S HMDB0031634 [1,1,0,0,0,0|0,0,0]=2 113 B3R0.2 CC(N)=O HMDB0031645 [1,1,0,0,0,0|0,1,1]=4 114 B3R0.2 CC(O)=O HMDB0000042 [1,1,0,0,0,0|0,1,1]=4 115 B3R0.2 CC(S)=O HMDB0031188 [1,1,0,0,0,0|0,0,1]=3 116 B3R0.2 CC(S)S HMDB0032253 [1,1,0,0,0,0|0,0,0]=2 117 B3R0.2 C[As](C)O HMDB0012216 [1,1,0,0,0,0|1,0,0]=3 118 B3R0.2 C[As](O)O HMDB0012259 [1,1,0,0,0,0|1,1,0]=4 119 B3R0.2 C[S+](C)C HMDB0012295 [1,1,0,0,0,0|1,0,0]=3 120 B3R0.2 C[Se+](C)C HMDB0042052 [1,1,0,0,0,0|1,0,0]=3 121 B3R0.2 ClC(Cl)Cl HMDB0029596 [1,1,0,0,0,0|2,0,0]=4 122 B5R0.1 CC(=C)CCO HMDB0030126 [0,2,0,0,0,0|0,1,0]=3 123 B5R0.1 CC(=O)CC=C HMDB0031606 [0,2,0,0,0,0|1,0,1]=4 124 B5R0.1 CC(C)=CCO HMDB0030124 [0,2,0,0,0,0|0,1,1]=4 125 B5R0.1 CC(C)=CCS HMDB0031529 [0,2,0,0,0,0|0,0,1]=3 126 B5R0.1 CC(C)CCN HMDB0031659 [0,2,0,0,0,0|1,0,0]=3 127 B5R0.1 CC(C)CCO HMDB0006007 [0,2,0,0,0,0|0,1,0]=3 128 B5R0.1 CC(O)CCO HMDB0031320 [0,2,0,0,0,0|0,1,0]=3 129 B5R0.1 CCCC(O)=O HMDB0000039 [0,2,0,0,0,0|0,1,0]=3 130 B5R0.1 CCNC(C)=O HMDB0031215 [0,2,0,0,0,0|0,1,1]=4 131 B5R0.1 CCOC(C)=O HMDB0031217 [0,2,0,0,0,0|0,1,1]=4 132 B5R0.1 CCOC(N)=O HMDB0031219 [0,2,0,0,0,0|0,1,1]=4 133 B5R0.1 CCOC(O)=O HMDB0031232 [0,2,0,0,0,0|0,1,1]=4 134 B5R0.1 CCSC(C)=O HMDB0031190 [0,2,0,0,0,0|0,1,1]=4 135 B5R0.1 CN(C)CCO HMDB0032231 [0,2,0,0,0,0|0,1,0]=3 136 B5R0.1 CNCC(O)=O HMDB0000271 [0,2,0,0,0,0|0,1,1]=4 137 B5R0.1 COCC(O)=O HMDB0041929 [0,2,0,0,0,0|0,1,1]=4 138 B5R0.1 NCCC(O)=O HMDB0000056 [0,2,0,0,0,0|0,1,1]=4 139 B5R0.1 NCCS(O)=O HMDB0000965 [0,2,0,0,0,0|1,0,1]=4 140 B5R0.1 OC(=O)CCI HMDB0031252 [0,2,0,0,0,0|0,1,1]=4 141 B5R0.1 OCCC(O)=O HMDB0000700 [0,2,0,0,0,0|0,1,1]=4 142 B5R0.3 CCC(=O)C=C HMDB0031607 [0,2,0,0,0,0|0,1,1]=4 143 B5R0.3 CCC(=O)CO HMDB0031507 [0,2,0,0,0,0|0,1,0]=3 144 B5R0.3 CCC(=O)OC HMDB0030062 [0,2,0,0,0,0|0,1,1]=4 145 B5R0.3 CCC(=O)SC HMDB0031192 [0,2,0,0,0,0|0,0,1]=3 146 B5R0.3 CCC(C)C=O HMDB0031526 [0,2,0,0,0,0|0,1,0]=3 147 B5R0.3 CCC(C)CN HMDB0032392 [0,2,0,0,0,0|1,0,0]=3 148 B5R0.3 CCC(C)CO HMDB0031527 [0,2,0,0,0,0|0,1,0]=3 149 B5R0.3 CCC(O)C=C HMDB0031605 [0,2,0,0,0,0|0,1,0]=3 150 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,2,0,0,0,0|0,1,0]=3 151 B5R0.3 COC(C)OC HMDB0030061 [0,2,0,0,0,0|1,1,0]=4 152 B5R0.3 OCC(=O)CO HMDB0001882 [0,2,0,0,0,0|0,1,1]=4 153 B5R0.3 OCC(O)C=O HMDB0001051 [0,2,0,0,0,0|0,1,1]=4 154 B5R0.3 OCC(O)CCl HMDB0031334 [0,2,0,0,0,0|0,1,0]=3 155 B5R0.3 OCC(O)CO HMDB0000131 [0,2,0,0,0,0|0,1,0]=3 156 B5R0.4 OCC(Cl)(Cl)Cl HMDB0041796 [0,2,0,0,0,0|1,1,0]=4 157 B5R0.5 CC(C)C(O)=O HMDB0001873 [0,2,0,0,0,0|0,1,1]=4 158 B5R0.5 CC(O)C(C)O HMDB0003156 [0,2,0,0,0,0|0,1,0]=3 159 B5R0.5 CC(S)C(C)S HMDB0031157 [0,2,0,0,0,0|0,0,0]=2 160 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,2,0,0,0,0|0,1,1]=4 161 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [0,2,0,0,0,0|0,1,1]=4 162 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [0,2,0,0,0,0|0,1,1]=4 163 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [0,2,0,0,0,0|0,1,1]=4 164 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [0,2,0,0,0,0|0,1,1]=4 165 B5R0.2 C=CCCC=O HMDB0032458 [0,2,0,0,0,0|0,1,1]=4 166 B5R0.2 C=CCSC#N HMDB0029755 [0,2,0,0,0,0|0,0,2]=4 167 B5R0.2 CC/C=C\C=O HMDB0031601 [0,2,0,0,0,0|0,1,1]=4 168 B5R0.2 CC/C=C\CO HMDB0031604 [0,2,0,0,0,0|0,1,0]=3 169 B5R0.2 CCCCC=O HMDB0031206 [0,2,0,0,0,0|0,1,0]=3 170 B5R0.2 CCCCCC HMDB0029600 [0,2,0,0,0,0|1,0,0]=3 171 B5R0.2 CCCCCO HMDB0013036 [0,2,0,0,0,0|0,1,0]=3 172 B5R0.2 CCCCCS HMDB0032457 [0,2,0,0,0,0|0,0,0]=2 173 B5R0.2 CCCSSC HMDB0031872 [0,2,0,0,0,0|0,0,0]=2 174 B5R0.2 CCOCCO HMDB0031213 [0,2,0,0,0,0|0,1,0]=3 175 B5R0.2 CCSSCC HMDB0029572 [0,2,0,0,0,0|1,0,0]=3 176 B5R0.2 CSCCC=O HMDB0031857 [0,2,0,0,0,0|0,0,1]=3 177 B5R0.2 CSCCCO HMDB0031716 [0,2,0,0,0,0|0,0,0]=2 178 B5R0.2 CSCCSC HMDB0031708 [0,2,0,0,0,0|0,0,0]=2 179 B5R0.2 CSCSSC HMDB0031875 [0,2,0,0,0,0|1,0,0]=3 180 B5R0.2 C[Se]S/C=C/C HMDB0030880 [0,2,0,0,0,0|0,0,2]=4 181 B5R0.2 C[Se]SCC=C HMDB0030877 [0,2,0,0,0,0|0,0,2]=4 182 B5R0.2 NCCCC=O HMDB0001080 [0,2,0,0,0,0|0,1,0]=3 183 B5R0.2 NCCCCN HMDB0001414 [0,2,0,0,0,0|1,0,0]=3 184 B5R1.1 C1CC=NC1 HMDB0012497 [0,1,0,1,0,0|1,0,0]=3 185 B5R1.1 C1CCNC1 HMDB0031641 [0,1,0,1,0,0|1,0,0]=3 186 B5R1.1 C1CCOC1 HMDB0000246 [0,1,0,1,0,0|0,1,0]=3