0 B4R0.2 C/C=C/SO HMDB0031636 [0,0,0,0,0,0|1,1,2]=4 1 B4R0.2 C=CCC#N HMDB0031323 [0,0,0,0,0,0|1,0,3]=4 2 B4R0.2 CCCC=O HMDB0003543 [0,0,0,0,0,0|0,1,1]=2 3 B4R0.2 CCCCC HMDB0029603 [0,0,0,0,0,0|1,0,0]=1 4 B4R0.2 CCCCN HMDB0031321 [0,0,0,0,0,0|1,0,0]=1 5 B4R0.2 CCCCO HMDB0004327 [0,0,0,0,0,0|0,1,0]=1 6 B4R0.2 CCCCS HMDB0031322 [0,0,0,0,0,0|0,0,0]=0 7 B4R0.2 CCCSO HMDB0030299 [0,0,0,0,0,0|1,1,0]=2 8 B4R0.2 CCNCC HMDB0041878 [0,0,0,0,0,0|2,0,0]=2 9 B4R0.2 CCOC=O HMDB0031229 [0,0,0,0,0,0|1,1,1]=3 10 B4R0.2 CCON=O HMDB0031239 [0,0,0,0,0,0|2,1,0]=3 11 B4R0.2 CCSCC HMDB0031666 [0,0,0,0,0,0|2,0,0]=2 12 B4R0.2 CSCC=C HMDB0031653 [0,0,0,0,0,0|2,0,1]=3 13 B4R0.2 CSCC=O HMDB0031718 [0,0,0,0,0,0|1,1,1]=3 14 B4R0.2 CSCCO HMDB0032425 [0,0,0,0,0,0|1,1,0]=2 15 B4R0.2 CSCSC HMDB0031317 [0,0,0,0,0,0|3,0,0]=3 16 B4R0.2 CSSSC HMDB0013780 [0,0,0,0,0,0|4,0,0]=4 17 B4R0.2 CS[Se]SC HMDB0030876 [0,0,0,0,0,0|4,0,0]=4 18 B4R0.2 C[Se]CC=C HMDB0030878 [0,0,0,0,0,0|2,0,1]=3 19 B4R0.2 ClC/C=C/Cl HMDB0013592 [0,0,0,0,0,0|2,0,2]=4 20 B4R0.2 NCCC#N HMDB0004101 [0,0,0,0,0,0|2,0,1]=3 21 B4R0.2 NCCC=O HMDB0001106 [0,0,0,0,0,0|1,1,1]=3 22 B4R0.2 NCCCN HMDB0000002 [0,0,0,0,0,0|2,0,0]=2 23 B4R0.2 O=CCC#C HMDB0006853 [0,0,0,0,0,0|0,1,3]=4 24 B4R0.2 O=CCC=O HMDB0006112 [0,0,0,0,0,0|1,1,2]=4 25 B4R0.2 OCCC=C HMDB0031324 [0,0,0,0,0,0|0,1,2]=3 26 B4R0.2 OCCC=O HMDB0003453 [0,0,0,0,0,0|1,1,1]=3 27 B4R0.2 SCCCS HMDB0031632 [0,0,0,0,0,0|1,0,0]=1 28 B3R0.1 C(=O)CCl HMDB0013860 [1,0,0,0,0,0|1,1,1]=4 29 B3R0.1 C/C=N/O HMDB0003656 [1,0,0,0,0,0|1,1,1]=4 30 B3R0.1 CCC=O HMDB0003366 [1,0,0,0,0,0|0,1,1]=3 31 B3R0.1 CCCO HMDB0000820 [1,0,0,0,0,0|0,1,0]=2 32 B3R0.1 CCSC HMDB0031238 [1,0,0,0,0,0|1,0,0]=2 33 B3R0.1 CNC=O HMDB0001122 [1,0,0,0,0,0|1,1,1]=4 34 B3R0.1 COCCl HMDB0031332 [1,0,0,0,0,0|2,0,0]=3 35 B3R0.1 COOC HMDB0031430 [1,0,0,0,0,0|2,0,0]=3 36 B3R0.1 CSCS HMDB0032428 [1,0,0,0,0,0|1,0,0]=2 37 B3R0.1 CSSC HMDB0005879 [1,0,0,0,0,0|2,0,0]=3 38 B3R0.1 CS[Se]C HMDB0030879 [1,0,0,0,0,0|2,0,0]=3 39 B3R0.1 ClCCCl HMDB0029571 [1,0,0,0,0,0|2,0,0]=3 40 B3R0.1 NCCN HMDB0031225 [1,0,0,0,0,0|2,0,0]=3 41 B3R0.1 NCCO HMDB0000149 [1,0,0,0,0,0|1,1,0]=3 42 B3R0.1 NCCS HMDB0002991 [1,0,0,0,0,0|1,0,0]=2 43 B3R0.1 OCC=C HMDB0031652 [1,0,0,0,0,0|0,1,2]=4 44 B3R0.1 OCC=O HMDB0003344 [1,0,0,0,0,0|1,1,1]=4 45 B3R0.1 OCCO HMDB0032262 [1,0,0,0,0,0|1,1,0]=3 46 B3R0.1 SCC=C HMDB0031635 [1,0,0,0,0,0|0,0,2]=3 47 B3R0.1 SCCS HMDB0031707 [1,0,0,0,0,0|1,0,0]=2 48 B5R0.1 CC(=C)CCO HMDB0030126 [0,1,0,0,0,0|0,1,1]=3 49 B5R0.1 CC(=O)CC=C HMDB0031606 [0,1,0,0,0,0|1,0,2]=4 50 B5R0.1 CC(C)=CCO HMDB0030124 [0,1,0,0,0,0|0,1,2]=4 51 B5R0.1 CC(C)=CCS HMDB0031529 [0,1,0,0,0,0|0,0,2]=3 52 B5R0.1 CC(C)CCN HMDB0031659 [0,1,0,0,0,0|1,0,0]=2 53 B5R0.1 CC(C)CCO HMDB0006007 [0,1,0,0,0,0|0,1,0]=2 54 B5R0.1 CC(O)CCO HMDB0031320 [0,1,0,0,0,0|0,1,0]=2 55 B5R0.1 CCCC(O)=O HMDB0000039 [0,1,0,0,0,0|0,1,1]=3 56 B5R0.1 CCNC(C)=O HMDB0031215 [0,1,0,0,0,0|1,1,1]=4 57 B5R0.1 CCOC(C)=O HMDB0031217 [0,1,0,0,0,0|1,1,1]=4 58 B5R0.1 CCOC(N)=O HMDB0031219 [0,1,0,0,0,0|1,1,1]=4 59 B5R0.1 CCOC(O)=O HMDB0031232 [0,1,0,0,0,0|1,1,1]=4 60 B5R0.1 CCSC(C)=O HMDB0031190 [0,1,0,0,0,0|1,1,1]=4 61 B5R0.1 CN(C)CCO HMDB0032231 [0,1,0,0,0,0|1,1,0]=3 62 B5R0.1 CNCC(O)=O HMDB0000271 [0,1,0,0,0,0|1,1,1]=4 63 B5R0.1 COCC(O)=O HMDB0041929 [0,1,0,0,0,0|1,1,1]=4 64 B5R0.1 NCCC(O)=O HMDB0000056 [0,1,0,0,0,0|1,1,1]=4 65 B5R0.1 NCCS(O)=O HMDB0000965 [0,1,0,0,0,0|2,1,0]=4 66 B5R0.1 OC(=O)CCI HMDB0031252 [0,1,0,0,0,0|1,1,1]=4 67 B5R0.1 OCCC(O)=O HMDB0000700 [0,1,0,0,0,0|1,1,1]=4 68 B5R0.2 C=CCCC=O HMDB0032458 [0,1,0,0,0,0|0,1,2]=4 69 B5R0.2 CC/C=C\C=O HMDB0031601 [0,1,0,0,0,0|0,1,2]=4 70 B5R0.2 CC/C=C\CO HMDB0031604 [0,1,0,0,0,0|0,1,1]=3 71 B5R0.2 CCCCC=O HMDB0031206 [0,1,0,0,0,0|0,1,0]=2 72 B5R0.2 CCCCCC HMDB0029600 [0,1,0,0,0,0|1,0,0]=2 73 B5R0.2 CCCCCO HMDB0013036 [0,1,0,0,0,0|0,1,0]=2 74 B5R0.2 CCCCCS HMDB0032457 [0,1,0,0,0,0|0,0,0]=1 75 B5R0.2 CCCSSC HMDB0031872 [0,1,0,0,0,0|1,0,0]=2 76 B5R0.2 CCOCCO HMDB0031213 [0,1,0,0,0,0|0,1,0]=2 77 B5R0.2 CCSSCC HMDB0029572 [0,1,0,0,0,0|2,0,0]=3 78 B5R0.2 CSCCC=O HMDB0031857 [0,1,0,0,0,0|0,1,1]=3 79 B5R0.2 CSCCCO HMDB0031716 [0,1,0,0,0,0|0,1,0]=2 80 B5R0.2 CSCCSC HMDB0031708 [0,1,0,0,0,0|1,0,0]=2 81 B5R0.2 CSCSSC HMDB0031875 [0,1,0,0,0,0|2,0,0]=3 82 B5R0.2 C[Se]SCC=C HMDB0030877 [0,1,0,0,0,0|2,0,1]=4 83 B5R0.2 NCCCC=O HMDB0001080 [0,1,0,0,0,0|0,1,1]=3 84 B5R0.2 NCCCCN HMDB0001414 [0,1,0,0,0,0|1,0,0]=2 85 B5R0.3 CCC(=O)C=C HMDB0031607 [0,1,0,0,0,0|1,0,2]=4 86 B5R0.3 CCC(=O)CO HMDB0031507 [0,1,0,0,0,0|0,1,1]=3 87 B5R0.3 CCC(=O)OC HMDB0030062 [0,1,0,0,0,0|2,0,1]=4 88 B5R0.3 CCC(=O)SC HMDB0031192 [0,1,0,0,0,0|2,0,1]=4 89 B5R0.3 CCC(C)C=O HMDB0031526 [0,1,0,0,0,0|0,1,1]=3 90 B5R0.3 CCC(C)CN HMDB0032392 [0,1,0,0,0,0|1,0,0]=2 91 B5R0.3 CCC(C)CO HMDB0031527 [0,1,0,0,0,0|0,1,0]=2 92 B5R0.3 CCC(O)C=C HMDB0031605 [0,1,0,0,0,0|1,0,1]=3 93 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,1,0,0,0,0|0,1,1]=3 94 B5R0.3 COC(C)OC HMDB0030061 [0,1,0,0,0,0|3,0,0]=4 95 B5R0.3 OCC(=O)CO HMDB0001882 [0,1,0,0,0,0|1,1,1]=4 96 B5R0.3 OCC(O)C=O HMDB0001051 [0,1,0,0,0,0|1,1,1]=4 97 B5R0.3 OCC(O)CCl HMDB0031334 [0,1,0,0,0,0|1,1,0]=3 98 B5R0.3 OCC(O)CO HMDB0000131 [0,1,0,0,0,0|1,1,0]=3 99 B5R1.1 C1CC=NC1 HMDB0012497 [0,0,0,1,0,0|1,0,1]=3 100 B5R1.1 C1CCNC1 HMDB0031641 [0,0,0,1,0,0|1,0,0]=2 101 B5R1.1 C1CCOC1 HMDB0000246 [0,0,0,1,0,0|0,1,0]=2 102 B2R0.1 CC=O HMDB0000990 [2,0,0,0,0,0|0,1,1]=4 103 B2R0.1 CCC HMDB0031630 [2,0,0,0,0,0|0,0,0]=2 104 B2R0.1 CCN HMDB0013231 [2,0,0,0,0,0|1,0,0]=3 105 B2R0.1 CNC HMDB0000087 [2,0,0,0,0,0|1,0,0]=3 106 B2R0.1 CSC HMDB0002303 [2,0,0,0,0,0|1,0,0]=3 107 B2R0.1 ClCCl HMDB0031548 [2,0,0,0,0,0|2,0,0]=4 108 B4R0.1 CC(=O)CN HMDB0002134 [1,1,0,0,0,0|1,0,1]=4 109 B4R0.1 CC(=O)CO HMDB0006961 [1,1,0,0,0,0|0,1,1]=4 110 B4R0.1 CC(=O)CS HMDB0030025 [1,1,0,0,0,0|0,0,1]=3 111 B4R0.1 CC(C)C=O HMDB0031243 [1,1,0,0,0,0|0,1,1]=4 112 B4R0.1 CC(C)CO HMDB0006006 [1,1,0,0,0,0|0,1,0]=3 113 B4R0.1 CC(C)CS HMDB0031245 [1,1,0,0,0,0|0,0,0]=2 114 B4R0.1 CC(Cl)CO HMDB0031335 [1,1,0,0,0,0|0,1,0]=3 115 B4R0.1 CC(N)CN HMDB0013136 [1,1,0,0,0,0|1,0,0]=3 116 B4R0.1 CC(O)CN HMDB0012136 [1,1,0,0,0,0|1,0,0]=3 117 B4R0.1 CC(S)CS HMDB0031631 [1,1,0,0,0,0|0,0,0]=2 118 B4R0.1 CCC(C)=O HMDB0000474 [1,1,0,0,0,0|0,0,1]=3 119 B4R0.1 CCC(C)N HMDB0032179 [1,1,0,0,0,0|0,0,0]=2 120 B4R0.1 CCC(C)O HMDB0011469 [1,1,0,0,0,0|0,0,0]=2 121 B4R0.1 COC(C)=O HMDB0031523 [1,1,0,0,0,0|1,0,1]=4 122 B4R0.1 CSC(C)=O HMDB0031189 [1,1,0,0,0,0|1,0,1]=4 123 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,1,0,0,0,0|0,1,1]=4 124 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,1,0,0,0,0|0,1,1]=4 125 B4R0.1 C[C@H](O)CO HMDB0006213 [1,1,0,0,0,0|0,1,0]=3 126 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,2,0,0,0,0|1,0,1]=4 127 B6R0.1 CCCC(=O)CC HMDB0000753 [0,2,0,0,0,0|1,0,0]=3 128 B6R0.1 CCCC(=O)OC HMDB0033890 [0,2,0,0,0,0|0,1,1]=4 129 B6R0.1 CCCC(=O)SC HMDB0031191 [0,2,0,0,0,0|0,0,1]=3 130 B6R0.1 CCCC(C)C=O HMDB0031578 [0,2,0,0,0,0|0,1,0]=3 131 B6R0.1 CCCC(O)C=C HMDB0031503 [0,2,0,0,0,0|0,1,0]=3 132 B6R0.1 CCCC(O)CC HMDB0031493 [0,2,0,0,0,0|0,1,0]=3 133 B6R0.1 CCOC(=O)CC HMDB0030058 [0,2,0,0,0,0|1,0,1]=4 134 B6R0.1 CCOC(C)CC HMDB0031326 [0,2,0,0,0,0|1,0,0]=3 135 B6R0.1 COC(=O)CSC HMDB0035646 [0,2,0,0,0,0|1,0,1]=4 136 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,2,0,0,0,0|0,0,2]=4 137 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,2,0,0,0,0|0,1,1]=4 138 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,2,0,0,0,0|0,1,1]=4 139 B6R0.2 CC(C)SC(C)C HMDB0029579 [0,2,0,0,0,0|2,0,0]=4 140 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,2,0,0,0,0|0,1,1]=4 141 B6R0.2 CC(O)CC(O)=O HMDB0000357 [0,2,0,0,0,0|0,1,1]=4 142 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,2,0,0,0,0|0,0,1]=3 143 B6R0.2 C[C@@H](O)CC(O)=O HMDB0000011 [0,2,0,0,0,0|0,1,1]=4 144 B6R0.2 C[C@H](O)CC(O)=O HMDB0000442 [0,2,0,0,0,0|0,1,1]=4 145 B6R0.3 CCC(=O)C(C)C HMDB0005846 [0,2,0,0,0,0|1,0,1]=4 146 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,2,0,0,0,0|0,1,1]=4 147 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,2,0,0,0,0|0,0,0]=2 148 B6R0.3 CCC(O)C(O)=O HMDB0000008 [0,2,0,0,0,0|0,1,1]=4 149 B6R0.3 CC[C@@H](N)C(O)=O HMDB0000650 [0,2,0,0,0,0|0,1,1]=4 150 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,2,0,0,0,0|0,1,1]=4 151 B6R0.3 CC[C@H](N)C(O)=O HMDB0000452 [0,2,0,0,0,0|0,1,1]=4 152 B6R0.3 N[C@@H](CS)C(O)=O HMDB0000574 [0,2,0,0,0,0|1,0,1]=4 153 B6R0.3 N[C@H](CS)C(O)=O HMDB0003417 [0,2,0,0,0,0|1,0,1]=4 154 B6R0.3 OC(CS)C(O)=O HMDB0002127 [0,2,0,0,0,0|1,0,1]=4 155 B6R0.4 CC(C)CCC=O HMDB0001318 [0,2,0,0,0,0|0,1,0]=3 156 B6R0.4 CC(C)CN=C=S HMDB0032345 [0,2,0,0,0,0|0,0,2]=4 157 B6R0.4 CC(C)COC=O HMDB0031247 [0,2,0,0,0,0|0,1,1]=4 158 B6R0.4 CCCCC(C)=O HMDB0005842 [0,2,0,0,0,0|0,1,0]=3 159 B6R0.4 CCCCC(O)=O HMDB0000892 [0,2,0,0,0,0|0,1,0]=3 160 B6R0.4 CCNCC(O)=O HMDB0041945 [0,2,0,0,0,0|0,1,1]=4 161 B6R0.4 CCOCC(O)=O HMDB0031212 [0,2,0,0,0,0|0,1,1]=4 162 B6R0.4 CSCCC(C)=O HMDB0031316 [0,2,0,0,0,0|0,0,1]=3 163 B6R0.4 CSCCC(O)=O HMDB0001527 [0,2,0,0,0,0|0,1,1]=4 164 B6R0.4 NCCCC(O)=O HMDB0000112 [0,2,0,0,0,0|0,1,1]=4 165 B6R0.4 OCCCC(O)=O HMDB0000710 [0,2,0,0,0,0|0,1,1]=4 166 B6R0.5 CCC[N+](C)(C)C HMDB0006509 [0,2,0,0,0,0|2,0,0]=4 167 B6R0.5 C[As+](C)(C)CCO HMDB0032683 [0,2,0,0,0,0|1,1,0]=4 168 B6R0.5 OS(=O)(=O)CCS HMDB0003745 [0,2,0,0,0,0|2,0,0]=4 169 B6R0.6 C/C=C\CCCO HMDB0031502 [0,2,0,0,0,0|0,1,0]=3 170 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,2,0,0,0,0|0,1,1]=4 171 B6R0.6 CC/C=C\CCO HMDB0030003 [0,2,0,0,0,0|0,1,0]=3 172 B6R0.6 CCC/C=C/CO HMDB0030952 [0,2,0,0,0,0|0,1,0]=3 173 B6R0.6 CCC=CCC=O HMDB0031497 [0,2,0,0,0,0|0,1,1]=4 174 B6R0.6 CCCC=CC=O HMDB0031496 [0,2,0,0,0,0|0,1,1]=4 175 B6R0.6 CCCCCC=O HMDB0005994 [0,2,0,0,0,0|0,1,0]=3 176 B6R0.6 CCCCCCC HMDB0031447 [0,2,0,0,0,0|1,0,0]=3 177 B6R0.6 CCCCCCN HMDB0032323 [0,2,0,0,0,0|1,0,0]=3 178 B6R0.6 CCCCCCO HMDB0012971 [0,2,0,0,0,0|0,1,0]=3 179 B6R0.6 CCCCCSS HMDB0031160 [0,2,0,0,0,0|0,0,0]=2 180 B6R0.6 CCCCN=C=S HMDB0031328 [0,2,0,0,0,0|0,0,1]=3 181 B6R0.6 CCCCON=O HMDB0031329 [0,2,0,0,0,0|0,1,0]=3 182 B6R0.6 CCCSCCC HMDB0031431 [0,2,0,0,0,0|1,0,0]=3 183 B6R0.6 CCCSSSC HMDB0031871 [0,2,0,0,0,0|1,0,0]=3 184 B6R0.6 CNCCCCN HMDB0003661 [0,2,0,0,0,0|1,0,0]=3 185 B6R0.6 CSCSCSC HMDB0032547 [0,2,0,0,0,0|1,0,0]=3 186 B6R0.6 NCCCCC=O HMDB0012815 [0,2,0,0,0,0|0,1,0]=3 187 B6R0.6 NCCCCCN HMDB0002322 [0,2,0,0,0,0|1,0,0]=3 188 B6R0.6 NCCNCCN HMDB0031413 [0,2,0,0,0,0|1,0,0]=3 189 B6R0.6 O=CCCCC=O HMDB0029599 [0,2,0,0,0,0|0,1,1]=4 190 B6R0.6 OCCSCCO HMDB0042033 [0,2,0,0,0,0|0,1,0]=3 191 B6R0.9 CCC(CC)C=O HMDB0031220 [0,2,0,0,0,0|1,0,0]=3 192 B6R0.9 CCN(CC)CC HMDB0032539 [0,2,0,0,0,0|2,0,0]=4 193 B4R1.2 CC1CO1 HMDB0031558 [1,0,0,1,0,0|0,1,0]=3 194 B4R1.2 CC1CO1 HMDB0032263 [1,0,0,1,0,0|0,1,0]=3 195 B6R1.2 CC1=NCCS1 HMDB0029555 [0,1,0,1,0,0|0,0,1]=3 196 B6R1.2 CC1CCC=C1 HMDB0031544 [0,1,0,1,0,0|1,0,0]=3 197 B6R1.2 CC1CCCC1 HMDB0031542 [0,1,0,1,0,0|1,0,0]=3 198 B6R1.2 CC1NCCS1 HMDB0031682 [0,1,0,1,0,0|0,0,0]=2 199 B6R1.2 O=C1CCCC1 HMDB0031407 [0,1,0,1,0,0|0,1,0]=3 200 B6R1.2 O=C1CCCN1 HMDB0002039 [0,1,0,1,0,0|0,1,1]=4 201 B6R1.2 O=C1CCCO1 HMDB0000549 [0,1,0,1,0,0|0,1,1]=4 202 B6R1.2 O=C1CCCS1 HMDB0031253 [0,1,0,1,0,0|0,0,1]=3 203 B6R1.2 O=C1CCOC1 HMDB0002523 [0,1,0,1,0,0|0,1,1]=4 204 B6R1.2 O=C1CCSC1 HMDB0031242 [0,1,0,1,0,0|0,0,1]=3 205 B6R1.1 C1CCCCC1 HMDB0029597 [0,1,0,1,0,0|1,0,0]=3 206 B6R1.1 C1COCCN1 HMDB0031581 [0,1,0,1,0,0|0,1,0]=3 207 B6R1.1 C1CSCCS1 HMDB0031474 [0,1,0,1,0,0|0,0,0]=2 208 B6R1.1 C1CSCSC1 HMDB0031473 [0,1,0,1,0,0|0,0,0]=2 209 B6R1.1 C1SSCSS1 HMDB0031185 [0,1,0,1,0,0|2,0,0]=4