0 B5R0.3 BrCC(=O)CI HMDB0040190 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.3 CCC(=O)C=C HMDB0031607 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.3 CCC(=O)CO HMDB0031507 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.3 CCC(=O)OC HMDB0030062 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.3 CCC(=O)SC HMDB0031192 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.3 CCC(C)C=O HMDB0031526 [0,0,0,0,0,0|1,0,1]=2 9 B5R0.3 CCC(C)CN HMDB0032392 [0,0,0,0,0,0|0,0,0]=0 10 B5R0.3 CCC(C)CO HMDB0031527 [0,0,0,0,0,0|1,0,0]=1 11 B5R0.3 CCC(C)CS HMDB0035418 [0,0,0,0,0,0|1,0,0]=1 12 B5R0.3 CCC(O)C=C HMDB0031605 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.3 CCC(S)CS HMDB0041492 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,0,0,0,0,0|1,0,1]=2 15 B5R0.3 COC(C)OC HMDB0030061 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.3 OCC(O)CCl HMDB0031334 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 CC(C)CN HMDB0034198 [1,0,0,0,0,0|0,0,0]=1 20 B4R0.1 CC(C)CS HMDB0031245 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 CC(O)CO HMDB0001881 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 CC(S)CS HMDB0031631 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 CCC(C)N HMDB0032179 [1,0,0,0,0,0|0,0,0]=1 25 B4R0.1 CCC(O)=O HMDB0000237 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 CN(C)N=O HMDB0031419 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 CSC(C)C HMDB0040576 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 CSS(C)=O HMDB0032739 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.2 C/C=C\CO HMDB0033858 [1,0,0,0,0,0|1,0,2]=4 32 B4R0.2 CCC=S=O HMDB0040346 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|1,0,0]=2 34 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|0,0,0]=1 35 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.2 CCSSC HMDB0032912 [1,0,0,0,0,0|3,0,0]=4 41 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.2 CSCSC HMDB0031317 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|1,0,2]=4 47 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|2,0,0]=3 48 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,1,0,0,0,0|1,0,2]=4 49 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.1 CCC(=O)CSC HMDB0037193 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.1 CCC(C)CCO HMDB0033676 [0,1,0,0,0,0|1,0,0]=2 52 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.1 CCCC(O)C=C HMDB0031503 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|1,0,0]=2 57 B6R0.1 CSC(C)CC=O HMDB0041491 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,1,0,0,0,0|1,0,2]=4 59 B6R0.3 CC(C)C(S)CO HMDB0039781 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.3 CC(O)C(O)CO HMDB0034778 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.3 CCC(=O)C(C)S HMDB0035171 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,1,0,0,0,0|1,0,0]=2 64 B6R0.3 CCC(O)C(C)=O HMDB0031516 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.3 CCC(S)C(C)=O HMDB0034896 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,1,0,0,0,0|1,0,1]=3 67 B6R0.3 CSC(C)C(C)=O HMDB0041558 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.9 CCC(CC)C=O HMDB0031220 [0,1,0,0,0,0|1,0,1]=3 69 B6R0.9 CCN(CC)CC HMDB0032539 [0,1,0,0,0,0|2,0,0]=3 70 B6R1.2 CC1=COCC1 HMDB0040584 [0,0,0,1,0,0|1,0,2]=4 71 B6R1.2 CC1CC=CS1 HMDB0033564 [0,0,0,1,0,0|2,0,1]=4 72 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|1,0,1]=3 73 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|1,0,0]=2 74 B6R1.2 CC1CNC=C1 HMDB0033529 [0,0,0,1,0,0|0,0,2]=3 75 B6R1.2 CC1COC=C1 HMDB0037788 [0,0,0,1,0,0|1,0,2]=4 76 B6R1.2 CC1NCCS1 HMDB0031682 [0,0,0,1,0,0|3,0,0]=4 77 B6R1.2 CC1SCCS1 HMDB0036179 [0,0,0,1,0,0|3,0,0]=4 78 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,1,0,0|2,0,1]=4 79 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|2,0,1]=4 80 B6R1.2 SC1CCCC1 HMDB0039771 [0,0,0,1,0,0|2,0,0]=3 81 B6R1.2 SC1CCCS1 HMDB0040250 [0,0,0,1,0,0|3,0,0]=4 82 B3R0.1 CCCN HMDB0034006 [2,0,0,0,0,0|0,0,0]=2 83 B3R0.1 CCCS HMDB0034238 [2,0,0,0,0,0|1,0,0]=3 84 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,0]=3 85 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|2,0,0]=4 86 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|2,0,0]=4 87 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|2,0,0]=4 88 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|2,0,0]=4 89 B3R0.1 C[Se][Se]C HMDB0033208 [2,0,0,0,0,0|2,0,0]=4 90 B3R0.1 ClCCCl HMDB0029571 [2,0,0,0,0,0|2,0,0]=4 91 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|1,0,0]=3 92 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|2,0,0]=4 93 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|2,0,0]=4 94 B3R0.2 CC(C)S HMDB0031634 [2,0,0,0,0,0|1,0,0]=3 95 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,0,1]=4 96 B3R0.2 CC(S)S HMDB0032253 [2,0,0,0,0,0|2,0,0]=4 97 B3R0.2 CN(C)C HMDB0000906 [2,0,0,0,0,0|1,0,0]=3 98 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|0,0,2]=4 99 B5R0.1 CC(=O)CCS HMDB0041015 [1,1,0,0,0,0|1,0,1]=4 100 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|0,0,2]=4 101 B5R0.1 CC(C)=CCS HMDB0031529 [1,1,0,0,0,0|0,0,2]=4 102 B5R0.1 CC(C)CC=O HMDB0006478 [1,1,0,0,0,0|0,0,1]=3 103 B5R0.1 CC(C)CCN HMDB0031659 [1,1,0,0,0,0|0,0,0]=2 104 B5R0.1 CC(C)CCS HMDB0033902 [1,1,0,0,0,0|0,0,0]=2 105 B5R0.1 CC(C)OC=O HMDB0040579 [1,1,0,0,0,0|1,0,1]=4 106 B5R0.1 CC(O)CCO HMDB0031320 [1,1,0,0,0,0|1,0,0]=3 107 B5R0.1 CC(O)CCS HMDB0041475 [1,1,0,0,0,0|1,0,0]=3 108 B5R0.1 CC(S)CCS HMDB0033552 [1,1,0,0,0,0|1,0,0]=3 109 B5R0.1 CCCC(C)=O HMDB0034235 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.1 CCCC(C)O HMDB0031599 [1,1,0,0,0,0|1,0,0]=3 111 B5R0.1 CCCC(C)S HMDB0041010 [1,1,0,0,0,0|1,0,0]=3 112 B5R0.1 CCCC(N)=O HMDB0033870 [1,1,0,0,0,0|1,0,1]=4 113 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|1,0,1]=4 115 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|1,0,1]=4 116 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|1,0,1]=4 117 B5R0.1 CN(C)CCO HMDB0032231 [1,1,0,0,0,0|1,0,0]=3 118 B5R0.1 CSCC(C)=O HMDB0040170 [1,1,0,0,0,0|1,0,1]=4 119 B5R0.4 CC(C)(O)C=C HMDB0033854 [1,1,0,0,0,0|0,0,2]=4 120 B5R0.4 CCC(C)(C)O HMDB0033772 [1,1,0,0,0,0|0,0,0]=2 121 B5R0.5 CC(C)C(C)O HMDB0033777 [1,1,0,0,0,0|0,0,0]=2 122 B5R0.5 CC(C)C(C)S HMDB0036180 [1,1,0,0,0,0|0,0,0]=2 123 B5R0.5 CC(O)C(C)=C HMDB0039779 [1,1,0,0,0,0|0,0,2]=4 124 B5R0.5 CC(O)C(C)S HMDB0040185 [1,1,0,0,0,0|1,0,0]=3 125 B5R0.5 CC(S)C(C)=O HMDB0031982 [1,1,0,0,0,0|1,0,1]=4 126 B5R0.5 CC(S)C(C)S HMDB0031157 [1,1,0,0,0,0|1,0,0]=3 127 B5R0.5 C[C@@H](O)[C@@H](C)O HMDB0033007 [1,1,0,0,0,0|1,0,0]=3 128 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.2 CCCCC#N HMDB0040173 [1,1,0,0,0,0|0,0,1]=3 130 B5R0.2 CCCCC=O HMDB0031206 [1,1,0,0,0,0|1,0,0]=3 131 B5R0.2 CCCCCC HMDB0029600 [1,1,0,0,0,0|1,0,0]=3 132 B5R0.2 CCCCCS HMDB0032457 [1,1,0,0,0,0|1,0,0]=3 133 B5R0.2 CCCOC=O HMDB0040253 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.2 CCCSSC HMDB0031872 [1,1,0,0,0,0|2,0,0]=4 135 B5R0.2 CCOCCO HMDB0031213 [1,1,0,0,0,0|1,0,0]=3 136 B5R0.2 CCSSCC HMDB0029572 [1,1,0,0,0,0|2,0,0]=4 137 B5R0.2 CSCCC=O HMDB0031857 [1,1,0,0,0,0|1,0,1]=4 138 B5R0.2 CSCCCO HMDB0031716 [1,1,0,0,0,0|1,0,0]=3 139 B5R0.2 CSCCSC HMDB0031708 [1,1,0,0,0,0|2,0,0]=4 140 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|1,0,0]=3 142 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|2,0,0]=4 143 B7R0.3 CCCCC(C)C=O HMDB0040191 [0,2,0,0,0,0|1,0,1]=4 144 B7R0.3 CCCCC(C)CC HMDB0031583 [0,2,0,0,0,0|1,0,0]=3 145 B7R0.3 CCCCC(O)CC HMDB0031481 [0,2,0,0,0,0|2,0,0]=4 146 B7R0.3 CCCSC(S)CC HMDB0040056 [0,2,0,0,0,0|2,0,0]=4 147 B7R0.3 CCSSC(C)SC HMDB0033046 [0,2,0,0,0,0|2,0,0]=4 148 B7R0.5 CCCC(C)C(C)C HMDB0037617 [0,2,0,0,0,0|1,0,0]=3 149 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [0,2,0,0,0,0|1,0,1]=4 150 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,2,0,0,0,0|1,0,0]=3 151 B7R0.7 CCCC(S)CCO HMDB0040152 [0,2,0,0,0,0|2,0,0]=4 152 B7R0.7 CCOC(C)OCC HMDB0031644 [0,2,0,0,0,0|1,0,0]=3 153 B7R0.7 CCSC(C)CCO HMDB0032277 [0,2,0,0,0,0|1,0,0]=3 154 B7R0.7 CCSC(C)SSC HMDB0033057 [0,2,0,0,0,0|2,0,0]=4 155 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,2,0,0,0,0|1,0,1]=4 156 B7R0.10 CCC(S)C(C)C=O HMDB0035176 [0,2,0,0,0,0|1,0,1]=4 157 B7R0.10 CCC(S)C(C)CO HMDB0034878 [0,2,0,0,0,0|1,0,0]=3 158 B7R0.11 CCCC(C)(C)CC HMDB0031418 [0,2,0,0,0,0|1,0,0]=3 159 B7R0.11 CCCC(C)(S)CO HMDB0032374 [0,2,0,0,0,0|1,0,0]=3 160 B7R0.12 CCC(SC)SSC HMDB0033042 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.12 CCN(CC)CCO HMDB0033971 [0,2,0,0,0,0|2,0,0]=4 162 B7R0.13 CCC(C)(O)C(O)=O HMDB0001987 [0,2,0,0,0,0|1,0,1]=4 163 B7R0.15 CCC(CC)C(O)=O HMDB0031221 [0,2,0,0,0,0|1,0,1]=4 164 B5R1.3 ClCC1CO1 HMDB0034232 [1,0,0,1,0,0|2,0,0]=4 165 B5R1.4 C[C@H]1S[C@H]1C HMDB0039807 [1,0,0,1,0,0|1,0,0]=3 166 B5R1.5 CC1(C)CO1 HMDB0034431 [1,0,0,1,0,0|1,0,0]=3 167 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,1,0,0|0,0,0]=2 168 B7R1.1 OCC1CCCO1 HMDB0031175 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.2 CC1CCC(=O)S1 HMDB0040150 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.2 CC1CN=C(C)N1 HMDB0037787 [0,1,0,1,0,0|0,0,2]=4 172 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,1,0,0|1,0,0]=3 173 B7R1.2 CC1OCC(C)=N1 HMDB0040518 [0,1,0,1,0,0|1,0,1]=4 174 B7R1.2 CC1SCC(C)=N1 HMDB0040331 [0,1,0,1,0,0|1,0,1]=4 175 B7R1.2 CC1SSC(C)S1 HMDB0031470 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.3 CC1CCCCN1 HMDB0032416 [0,1,0,1,0,0|1,0,0]=3 177 B7R1.3 CC1OCCCS1 HMDB0039826 [0,1,0,1,0,0|2,0,0]=4 178 B7R1.3 CC1SCCSS1 HMDB0037290 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.3 NC1CCCCC1 HMDB0031404 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.4 CC1CCOC1=O HMDB0035143 [0,1,0,1,0,0|1,0,1]=4 181 B7R1.4 CC1OCCC1=O HMDB0031178 [0,1,0,1,0,0|1,0,1]=4 182 B7R1.4 CC1OCCC1O HMDB0039799 [0,1,0,1,0,0|1,0,0]=3 183 B7R1.4 CC1OCCC1S HMDB0036138 [0,1,0,1,0,0|1,0,0]=3 184 B7R1.4 CC1SCCC1=O HMDB0038556 [0,1,0,1,0,0|1,0,1]=4 185 B7R1.4 CC1SCCC1O HMDB0035244 [0,1,0,1,0,0|1,0,0]=3 186 B7R1.4 CC1SCCC1S HMDB0039790 [0,1,0,1,0,0|1,0,0]=3 187 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|1,0,1]=4 188 B7R1.14 CC1(C)CCSS1 HMDB0038974 [0,1,0,1,0,0|2,0,0]=4 189 B7R1.14 CC1(S)CCCS1 HMDB0039789 [0,1,0,1,0,0|2,0,0]=4