0 B4R0.1 CC(=C)C=C HMDB0032344 [0,0,0,0,0,0|2,0,0]=2 1 B4R0.1 CC(=O)CS HMDB0030025 [0,0,0,0,0,0|0,1,1]=2 2 B4R0.1 CC(=O)OO HMDB0031608 [0,0,0,0,0,0|1,0,1]=2 3 B4R0.1 CC(C)C=O HMDB0031243 [0,0,0,0,0,0|1,0,1]=2 4 B4R0.1 CC(C)CN HMDB0034198 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 CC(C)CS HMDB0031245 [0,0,0,0,0,0|1,1,2]=4 6 B4R0.1 CC(Cl)CO HMDB0031335 [0,0,0,0,0,0|1,0,3]=4 7 B4R0.1 CC(O)CO HMDB0001881 [0,0,0,0,0,0|0,0,4]=4 8 B4R0.1 CC(S)CS HMDB0031631 [0,0,0,0,0,0|0,2,2]=4 9 B4R0.1 CCC(C)N HMDB0032179 [0,0,0,0,0,0|2,0,2]=4 10 B4R0.1 CCC(O)=O HMDB0000237 [0,0,0,0,0,0|2,0,1]=3 11 B4R0.1 CN(C)N=O HMDB0031419 [0,0,0,0,0,0|3,0,0]=3 12 B4R0.1 CNC(S)=S HMDB0039221 [0,0,0,0,0,0|3,1,0]=4 13 B4R0.1 COC(C)=O HMDB0031523 [0,0,0,0,0,0|2,0,0]=2 14 B4R0.1 CSC(C)=O HMDB0031189 [0,0,0,0,0,0|2,0,0]=2 15 B4R0.1 CSC(C)C HMDB0040576 [0,0,0,0,0,0|3,0,1]=4 16 B4R0.1 CSS(C)=O HMDB0032739 [0,0,0,0,0,0|3,0,0]=3 17 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [0,0,0,0,0,0|3,0,0]=3 18 B4R0.1 NC(=O)C=C HMDB0032161 [0,0,0,0,0,0|2,0,0]=2 19 B4R0.1 OC(=O)C=C HMDB0031647 [0,0,0,0,0,0|2,0,0]=2 20 B4R0.1 OC(=O)CCl HMDB0031331 [0,0,0,0,0,0|2,0,1]=3 21 B3R0.1 C/C=C/S HMDB0040345 [1,0,0,0,0,0|0,1,0]=2 22 B3R0.1 CCCN HMDB0034006 [1,0,0,0,0,0|1,0,2]=4 23 B3R0.1 CCCS HMDB0034238 [1,0,0,0,0,0|0,1,2]=4 24 B3R0.1 CCSC HMDB0031238 [1,0,0,0,0,0|2,0,1]=4 25 B3R0.1 CN=C=S HMDB0034106 [1,0,0,0,0,0|1,1,1]=4 26 B3R0.1 COCCl HMDB0031332 [1,0,0,0,0,0|2,0,1]=4 27 B3R0.1 COOC HMDB0031430 [1,0,0,0,0,0|3,0,0]=4 28 B3R0.1 CSCS HMDB0032428 [1,0,0,0,0,0|1,1,1]=4 29 B3R0.1 CS[Se]C HMDB0030879 [1,0,0,0,0,0|3,0,0]=4 30 B3R0.1 C[Se][Se]C HMDB0033208 [1,0,0,0,0,0|3,0,0]=4 31 B3R0.1 OCC=C HMDB0031652 [1,0,0,0,0,0|0,0,3]=4 32 B3R0.1 SCC=C HMDB0031635 [1,0,0,0,0,0|0,1,2]=4 33 B3R0.2 CC(C)S HMDB0031634 [1,0,0,0,0,0|0,1,2]=4 34 B3R0.2 CC(N)=O HMDB0031645 [1,0,0,0,0,0|1,0,0]=2 35 B3R0.2 CC(S)=O HMDB0031188 [1,0,0,0,0,0|0,1,0]=2 36 B3R0.2 CC(S)S HMDB0032253 [1,0,0,0,0,0|0,2,1]=4 37 B3R0.2 CN(C)C HMDB0000906 [1,0,0,0,0,0|2,0,1]=4 38 B3R0.2 ClC(Cl)=C HMDB0032554 [1,0,0,0,0,0|2,0,0]=3 39 B3R0.2 NC(N)=S HMDB0034155 [1,0,0,0,0,0|2,1,0]=4 40 B3R0.2 OS(O)=O HMDB0034829 [1,0,0,0,0,0|2,0,1]=4 41 B3R0.2 [O-]C([O-])=O HMDB0031453 [1,0,0,0,0,0|1,0,1]=3 42 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,1,0,0,0,0|2,0,0]=3 43 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,1,0,0,0,0|2,0,0]=3 44 B5R0.1 CC(=C)CCO HMDB0030126 [0,1,0,0,0,0|1,0,2]=4 45 B5R0.1 CC(=O)CC=C HMDB0031606 [0,1,0,0,0,0|1,0,0]=2 46 B5R0.1 CC(=O)CCS HMDB0041015 [0,1,0,0,0,0|0,1,1]=3 47 B5R0.1 CC(=O)OC=C HMDB0031209 [0,1,0,0,0,0|1,0,0]=2 48 B5R0.1 CC(C)=CC=O HMDB0012157 [0,1,0,0,0,0|1,0,0]=2 49 B5R0.1 CC(C)=CCO HMDB0030124 [0,1,0,0,0,0|1,0,1]=3 50 B5R0.1 CC(C)=CCS HMDB0031529 [0,1,0,0,0,0|1,1,0]=3 51 B5R0.1 CC(C)CC=O HMDB0006478 [0,1,0,0,0,0|1,0,1]=3 52 B5R0.1 CC(C)OC=O HMDB0040579 [0,1,0,0,0,0|1,0,1]=3 53 B5R0.1 CCCC(C)=O HMDB0034235 [0,1,0,0,0,0|1,0,1]=3 54 B5R0.1 CCCC(N)=O HMDB0033870 [0,1,0,0,0,0|2,0,1]=4 55 B5R0.1 CCCC(O)=O HMDB0000039 [0,1,0,0,0,0|2,0,1]=4 56 B5R0.1 CCNC(C)=O HMDB0031215 [0,1,0,0,0,0|1,0,1]=3 57 B5R0.1 CCOC(C)=O HMDB0031217 [0,1,0,0,0,0|1,0,1]=3 58 B5R0.1 CCOC(N)=O HMDB0031219 [0,1,0,0,0,0|2,0,1]=4 59 B5R0.1 CCOC(O)=O HMDB0031232 [0,1,0,0,0,0|2,0,1]=4 60 B5R0.1 CCSC(C)=O HMDB0031190 [0,1,0,0,0,0|1,0,1]=3 61 B5R0.1 CSCC(C)=O HMDB0040170 [0,1,0,0,0,0|0,1,1]=3 62 B5R0.1 OC(=O)CCI HMDB0031252 [0,1,0,0,0,0|2,0,1]=4 63 B5R0.1 OC(=O)CCS HMDB0041604 [0,1,0,0,0,0|1,1,1]=4 64 B5R0.3 BrCC(=O)CI HMDB0040190 [0,1,0,0,0,0|1,0,1]=3 65 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,1,0,0,0,0|1,0,0]=2 66 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,1,0,0,0,0|1,0,1]=3 67 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,1,0,0,0,0|1,1,0]=3 68 B5R0.3 CCC(=O)C=C HMDB0031607 [0,1,0,0,0,0|1,0,0]=2 69 B5R0.3 CCC(=O)CO HMDB0031507 [0,1,0,0,0,0|0,0,2]=3 70 B5R0.3 CCC(=O)OC HMDB0030062 [0,1,0,0,0,0|1,0,1]=3 71 B5R0.3 CCC(=O)SC HMDB0031192 [0,1,0,0,0,0|1,0,1]=3 72 B5R0.3 CCC(C)C=O HMDB0031526 [0,1,0,0,0,0|1,0,1]=3 73 B5R0.3 CCC(O)C=C HMDB0031605 [0,1,0,0,0,0|1,0,2]=4 74 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,1,0,0,0,0|1,0,1]=3 75 B5R0.3 COC(=O)C=C HMDB0033977 [0,1,0,0,0,0|1,0,0]=2 76 B5R0.3 COC(=O)OC HMDB0029580 [0,1,0,0,0,0|2,0,0]=3 77 B5R0.3 OC(C=O)C=O HMDB0040261 [0,1,0,0,0,0|1,0,1]=3 78 B5R0.4 CC(C)(O)C=C HMDB0033854 [0,1,0,0,0,0|1,0,2]=4 79 B5R0.4 CSS(C)(=O)=O HMDB0031832 [0,1,0,0,0,0|3,0,0]=4 80 B5R0.4 C[N+](C)(C)C=C HMDB0031259 [0,1,0,0,0,0|3,0,0]=4 81 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,1,0,0,0,0|1,0,0]=2 82 B5R0.5 CC(=O)C(Br)Br HMDB0040188 [0,1,0,0,0,0|1,0,1]=3 83 B5R0.5 CC(O)C(C)=C HMDB0039779 [0,1,0,0,0,0|1,0,2]=4 84 B5R0.5 CC(S)C(C)=O HMDB0031982 [0,1,0,0,0,0|0,1,1]=3 85 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,1,0,0,0,0|0,1,1]=3 86 B5R0.5 [O-]S(=O)S([O-])=O HMDB0034906 [0,1,0,0,0,0|3,0,0]=4 87 B2R0.1 CCC HMDB0031630 [2,0,0,0,0,0|0,0,2]=4 88 B2R0.1 CCO HMDB0000108 [2,0,0,0,0,0|0,0,2]=4 89 B2R0.1 C[Se]C HMDB0033212 [2,0,0,0,0,0|1,0,1]=4 90 B2R0.1 ClN=O HMDB0034825 [2,0,0,0,0,0|2,0,0]=4 91 B2R0.1 O=S=O HMDB0034834 [2,0,0,0,0,0|1,0,0]=3 92 B2R0.1 O=[Cl]=O HMDB0034826 [2,0,0,0,0,0|1,0,0]=3 93 B2R0.1 O=[Si]=O HMDB0035659 [2,0,0,0,0,0|0,1,0]=3 94 B2R0.1 OB=O HMDB0034769 [2,0,0,0,0,0|1,0,1]=4 95 B4R0.2 C/C=C/SO HMDB0031636 [1,1,0,0,0,0|0,0,1]=3 96 B4R0.2 C/C=C\C=O HMDB0034233 [1,1,0,0,0,0|0,0,0]=2 97 B4R0.2 C/C=C\CO HMDB0033858 [1,1,0,0,0,0|0,0,1]=3 98 B4R0.2 C=CSC=C HMDB0033922 [1,1,0,0,0,0|1,0,1]=4 99 B4R0.2 CCC=S=O HMDB0040346 [1,1,0,0,0,0|0,0,1]=3 100 B4R0.2 CCOC=O HMDB0031229 [1,1,0,0,0,0|0,0,1]=3 101 B4R0.2 CCON=O HMDB0031239 [1,1,0,0,0,0|1,0,1]=4 102 B4R0.2 CSCC=C HMDB0031653 [1,1,0,0,0,0|1,0,1]=4 103 B4R0.2 CSCC=O HMDB0031718 [1,1,0,0,0,0|0,0,1]=3 104 B4R0.2 C[Se]CC=C HMDB0030878 [1,1,0,0,0,0|1,0,1]=4 105 B4R0.2 OCCC=C HMDB0031324 [1,1,0,0,0,0|1,0,1]=4 106 B4R0.3 NS(O)(=O)=O HMDB0034830 [1,1,0,0,0,0|2,0,0]=4 107 B6R0.1 C/C=N\N(C)C=O HMDB0033952 [0,2,0,0,0,0|2,0,0]=4 108 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,2,0,0,0,0|1,0,1]=4 109 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,2,0,0,0,0|1,0,0]=3 110 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [0,2,0,0,0,0|1,0,0]=3 111 B6R0.1 CCC(=O)CSC HMDB0037193 [0,2,0,0,0,0|0,1,1]=4 112 B6R0.1 CCCC(=O)OC HMDB0033890 [0,2,0,0,0,0|1,0,1]=4 113 B6R0.1 CCCC(=O)SC HMDB0031191 [0,2,0,0,0,0|1,0,1]=4 114 B6R0.1 CCCC(C)C=O HMDB0031578 [0,2,0,0,0,0|1,0,1]=4 115 B6R0.1 CCOC(=O)C=C HMDB0033978 [0,2,0,0,0,0|1,0,0]=3 116 B6R0.1 CCOC(=O)CC HMDB0030058 [0,2,0,0,0,0|1,0,1]=4 117 B6R0.1 COC(=O)CSC HMDB0035646 [0,2,0,0,0,0|0,1,1]=4 118 B6R0.1 CSC(C)CC=O HMDB0041491 [0,2,0,0,0,0|0,1,1]=4 119 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,2,0,0,0,0|1,1,0]=4 120 B6R0.1 CSS(=O)/C=C\C HMDB0032746 [0,2,0,0,0,0|2,0,0]=4 121 B6R0.1 CSS(=O)CC=C HMDB0032744 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,2,0,0,0,0|1,0,0]=3 123 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,2,0,0,0,0|1,0,0]=3 124 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,2,0,0,0,0|0,0,0]=2 125 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,2,0,0,0,0|0,0,0]=2 126 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,2,0,0,0,0|1,0,0]=3 127 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [0,2,0,0,0,0|1,0,0]=3 128 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,2,0,0,0,0|1,0,1]=4 129 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,2,0,0,0,0|1,0,1]=4 130 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,2,0,0,0,0|1,0,1]=4 131 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,2,0,0,0,0|0,1,1]=4 132 B6R0.3 BrC(Br)C(=O)CI HMDB0040189 [0,2,0,0,0,0|1,0,1]=4 133 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,2,0,0,0,0|1,0,0]=3 134 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,2,0,0,0,0|1,0,0]=3 135 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,2,0,0,0,0|1,0,0]=3 136 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,2,0,0,0,0|0,0,0]=2 137 B6R0.3 CCC(=O)C(C)S HMDB0035171 [0,2,0,0,0,0|0,1,1]=4 138 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,2,0,0,0,0|1,0,1]=4 139 B6R0.3 CCC(O)C(C)=O HMDB0031516 [0,2,0,0,0,0|0,0,2]=4 140 B6R0.3 CCC(S)C(C)=O HMDB0034896 [0,2,0,0,0,0|0,1,1]=4 141 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,2,0,0,0,0|1,0,1]=4 142 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,2,0,0,0,0|1,0,0]=3 143 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,2,0,0,0,0|1,0,1]=4 144 B6R0.3 CSC(C)C(C)=O HMDB0041558 [0,2,0,0,0,0|0,1,1]=4 145 B6R0.3 OCC(O)C(O)=O HMDB0031818 [0,2,0,0,0,0|0,0,2]=4 146 B6R0.4 C/C=C\SS(C)=O HMDB0032747 [0,2,0,0,0,0|2,0,0]=4 147 B6R0.4 CC(=O)OCCN HMDB0038394 [0,2,0,0,0,0|1,0,1]=4 148 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [0,2,0,0,0,0|1,0,1]=4 149 B6R0.4 CC(C)COC=O HMDB0031247 [0,2,0,0,0,0|1,0,1]=4 150 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,2,0,0,0,0|2,0,0]=4 151 B6R0.4 CCCOC(C)=O HMDB0034237 [0,2,0,0,0,0|1,0,1]=4 152 B6R0.4 CCCSC(C)=O HMDB0033856 [0,2,0,0,0,0|1,0,1]=4 153 B6R0.4 CS(=O)SCC=C HMDB0032745 [0,2,0,0,0,0|2,0,0]=4 154 B6R0.4 CSCCC(C)=O HMDB0031316 [0,2,0,0,0,0|0,1,1]=4 155 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,2,0,0,0,0|2,0,0]=4 156 B6R0.4 OC(=O)CCC=O HMDB0001259 [0,2,0,0,0,0|1,0,0]=3 157 B6R0.9 CCC(CC)C=O HMDB0031220 [0,2,0,0,0,0|1,0,1]=4 158 B6R0.7 CC(=O)C(Cl)(Br)Br HMDB0040187 [0,2,0,0,0,0|1,0,1]=4 159 B6R1.2 CC1=CC=CN1 HMDB0033114 [0,1,0,1,0,0|2,0,0]=4 160 B6R1.2 CC1=CC=CS1 HMDB0033118 [0,1,0,1,0,0|1,1,0]=4 161 B6R1.2 CC1=CCCS1 HMDB0033565 [0,1,0,1,0,0|1,1,0]=4 162 B6R1.2 CC1=CN=CS1 HMDB0033117 [0,1,0,1,0,0|1,1,0]=4 163 B6R1.2 CC1=COCC1 HMDB0040584 [0,1,0,1,0,0|1,0,1]=4 164 B6R1.2 CC1=CSC=C1 HMDB0033119 [0,1,0,1,0,0|1,1,0]=4 165 B6R1.2 CC1=CSC=N1 HMDB0033116 [0,1,0,1,0,0|1,1,0]=4 166 B6R1.2 O=C1CCCC1 HMDB0031407 [0,1,0,1,0,0|1,0,1]=4 167 B6R1.2 O=C1CCCS1 HMDB0031253 [0,1,0,1,0,0|1,0,1]=4 168 B6R1.2 O=C1CCON1 HMDB0039426 [0,1,0,1,0,0|1,0,1]=4 169 B6R1.2 O=C1CCSC1 HMDB0031242 [0,1,0,1,0,0|0,1,1]=4 170 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,1,0,1,0,0|1,0,0]=3