0 B3R0.1 C/C=C/S HMDB0040345 [0,0,0,0,0,0|0,1,2]=3 1 B3R0.1 CCCN HMDB0034006 [0,0,0,0,0,0|1,0,0]=1 2 B3R0.1 CCCS HMDB0034238 [0,0,0,0,0,0|0,1,0]=1 3 B3R0.1 CCSC HMDB0031238 [0,0,0,0,0,0|2,0,0]=2 4 B3R0.1 CN=C=S HMDB0034106 [0,0,0,0,0,0|1,1,1]=3 5 B3R0.1 COCCl HMDB0031332 [0,0,0,0,0,0|2,0,0]=2 6 B3R0.1 COOC HMDB0031430 [0,0,0,0,0,0|3,0,0]=3 7 B3R0.1 CSCS HMDB0032428 [0,0,0,0,0,0|1,1,0]=2 8 B3R0.1 CS[Se]C HMDB0030879 [0,0,0,0,0,0|3,0,0]=3 9 B3R0.1 C[Se][Se]C HMDB0033208 [0,0,0,0,0,0|3,0,0]=3 10 B3R0.1 ClCCCl HMDB0029571 [0,0,0,0,0,0|2,0,0]=2 11 B3R0.1 NCCN HMDB0031225 [0,0,0,0,0,0|2,0,0]=2 12 B3R0.1 OCC=C HMDB0031652 [0,0,0,0,0,0|0,0,2]=2 13 B3R0.1 OCCO HMDB0032262 [0,0,0,0,0,0|1,0,0]=1 14 B3R0.1 SCC=C HMDB0031635 [0,0,0,0,0,0|0,1,2]=3 15 B3R0.1 SCCS HMDB0031707 [0,0,0,0,0,0|1,1,0]=2 16 B2R0.1 CCC HMDB0031630 [1,0,0,0,0,0|0,0,0]=1 17 B2R0.1 CCO HMDB0000108 [1,0,0,0,0,0|0,0,0]=1 18 B2R0.1 C[Se]C HMDB0033212 [1,0,0,0,0,0|1,0,0]=2 19 B2R0.1 ClCCl HMDB0031548 [1,0,0,0,0,0|2,0,0]=3 20 B2R0.1 ClN=O HMDB0034825 [1,0,0,0,0,0|2,0,1]=4 21 B2R0.1 O=S=O HMDB0034834 [1,0,0,0,0,0|2,0,1]=4 22 B2R0.1 O=[Cl]=O HMDB0034826 [1,0,0,0,0,0|2,0,1]=4 23 B2R0.1 O=[Si]=O HMDB0035659 [1,0,0,0,0,0|1,1,1]=4 24 B2R0.1 OB=O HMDB0034769 [1,0,0,0,0,0|2,0,0]=3 25 B2R0.1 S=C=S HMDB0036574 [1,0,0,0,0,0|1,1,1]=4 26 B2R0.1 SCS HMDB0040184 [1,0,0,0,0,0|1,1,0]=3 27 B2R0.1 [O-][N+]#N HMDB0035807 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 CC(=C)C=C HMDB0032344 [0,1,0,0,0,0|1,0,2]=4 29 B4R0.1 CC(=O)CS HMDB0030025 [0,1,0,0,0,0|0,1,1]=3 30 B4R0.1 CC(=O)OO HMDB0031608 [0,1,0,0,0,0|1,0,1]=3 31 B4R0.1 CC(C)C=O HMDB0031243 [0,1,0,0,0,0|0,0,2]=3 32 B4R0.1 CC(C)CN HMDB0034198 [0,1,0,0,0,0|1,0,0]=2 33 B4R0.1 CC(C)CS HMDB0031245 [0,1,0,0,0,0|0,1,0]=2 34 B4R0.1 CC(Cl)CO HMDB0031335 [0,1,0,0,0,0|0,0,0]=1 35 B4R0.1 CC(O)CO HMDB0001881 [0,1,0,0,0,0|0,0,0]=1 36 B4R0.1 CC(S)CS HMDB0031631 [0,1,0,0,0,0|0,1,0]=2 37 B4R0.1 CCC(C)N HMDB0032179 [0,1,0,0,0,0|1,0,0]=2 38 B4R0.1 CCC(O)=O HMDB0000237 [0,1,0,0,0,0|0,0,1]=2 39 B4R0.1 CN(C)N=O HMDB0031419 [0,1,0,0,0,0|2,0,1]=4 40 B4R0.1 CNC(S)=S HMDB0039221 [0,1,0,0,0,0|1,1,1]=4 41 B4R0.1 COC(C)=O HMDB0031523 [0,1,0,0,0,0|1,0,2]=4 42 B4R0.1 CSC(C)=O HMDB0031189 [0,1,0,0,0,0|1,0,2]=4 43 B4R0.1 CSC(C)C HMDB0040576 [0,1,0,0,0,0|2,0,0]=3 44 B4R0.1 CSS(C)=O HMDB0032739 [0,1,0,0,0,0|2,0,1]=4 45 B4R0.1 OC(=O)C=C HMDB0031647 [0,1,0,0,0,0|0,0,3]=4 46 B4R0.1 OC(=O)CCl HMDB0031331 [0,1,0,0,0,0|1,0,1]=3 47 B4R0.2 C/C=C/SO HMDB0031636 [0,1,0,0,0,0|0,0,2]=3 48 B4R0.2 C/C=C\C=O HMDB0034233 [0,1,0,0,0,0|0,0,3]=4 49 B4R0.2 C/C=C\CO HMDB0033858 [0,1,0,0,0,0|0,0,1]=2 50 B4R0.2 C=CCC#N HMDB0031323 [0,1,0,0,0,0|1,0,2]=4 51 B4R0.2 CCC=S=O HMDB0040346 [0,1,0,0,0,0|0,0,2]=3 52 B4R0.2 CCCCC HMDB0029603 [0,1,0,0,0,0|1,0,0]=2 53 B4R0.2 CCCCN HMDB0031321 [0,1,0,0,0,0|1,0,0]=2 54 B4R0.2 CCCCS HMDB0031322 [0,1,0,0,0,0|0,1,0]=2 55 B4R0.2 CCCSO HMDB0030299 [0,1,0,0,0,0|0,0,0]=1 56 B4R0.2 CCOC=O HMDB0031229 [0,1,0,0,0,0|0,0,2]=3 57 B4R0.2 CCON=O HMDB0031239 [0,1,0,0,0,0|1,0,1]=3 58 B4R0.2 CCSCC HMDB0031666 [0,1,0,0,0,0|1,0,0]=2 59 B4R0.2 CCSSC HMDB0032912 [0,1,0,0,0,0|1,1,0]=3 60 B4R0.2 CSCC=C HMDB0031653 [0,1,0,0,0,0|1,0,1]=3 61 B4R0.2 CSCC=O HMDB0031718 [0,1,0,0,0,0|0,0,2]=3 62 B4R0.2 CSCCO HMDB0032425 [0,1,0,0,0,0|0,0,0]=1 63 B4R0.2 CSCSC HMDB0031317 [0,1,0,0,0,0|1,1,0]=3 64 B4R0.2 CS[Se]SC HMDB0030876 [0,1,0,0,0,0|2,1,0]=4 65 B4R0.2 C[Se]CC=C HMDB0030878 [0,1,0,0,0,0|1,0,1]=3 66 B4R0.2 OCCC=C HMDB0031324 [0,1,0,0,0,0|0,0,1]=2 67 B4R0.2 SCCCS HMDB0031632 [0,1,0,0,0,0|0,1,0]=2 68 B4R1.2 CC1CO1 HMDB0031558 [0,0,0,1,0,0|0,0,0]=1 69 B4R1.2 CC1CO1 HMDB0032263 [0,0,0,1,0,0|0,0,0]=1 70 B1R0.1 BrBr HMDB0031434 [2,0,0,0,0,0|2,0,0]=4 71 B1R0.1 C=C HMDB0029594 [2,0,0,0,0,0|0,0,2]=4 72 B1R0.1 CBr HMDB0031524 [2,0,0,0,0,0|1,0,0]=3 73 B1R0.1 II HMDB0000675 [2,0,0,0,0,0|2,0,0]=4 74 B1R0.1 [NH3+][O-] HMDB0032439 [2,0,0,0,0,0|1,0,1]=4 75 B3R0.2 CC(C)S HMDB0031634 [1,1,0,0,0,0|0,0,0]=2 76 B3R0.2 CC(N)=O HMDB0031645 [1,1,0,0,0,0|0,0,2]=4 77 B3R0.2 CC(S)=O HMDB0031188 [1,1,0,0,0,0|0,0,2]=4 78 B3R0.2 CC(S)S HMDB0032253 [1,1,0,0,0,0|0,1,0]=3 79 B3R0.2 CN(C)C HMDB0000906 [1,1,0,0,0,0|1,0,0]=3 80 B3R0.2 ClC(Cl)Cl HMDB0029596 [1,1,0,0,0,0|2,0,0]=4 81 B3R0.2 OB(O)O HMDB0035731 [1,1,0,0,0,0|2,0,0]=4 82 B3R0.2 OS(O)=O HMDB0034829 [1,1,0,0,0,0|2,0,0]=4 83 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,2,0,0,0,0|0,0,2]=4 84 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,2,0,0,0,0|0,0,2]=4 85 B5R0.1 CC(=C)CCO HMDB0030126 [0,2,0,0,0,0|0,0,0]=2 86 B5R0.1 CC(=O)CC=C HMDB0031606 [0,2,0,0,0,0|1,0,1]=4 87 B5R0.1 CC(=O)CCS HMDB0041015 [0,2,0,0,0,0|0,1,0]=3 88 B5R0.1 CC(C)=CCO HMDB0030124 [0,2,0,0,0,0|0,0,1]=3 89 B5R0.1 CC(C)=CCS HMDB0031529 [0,2,0,0,0,0|0,1,1]=4 90 B5R0.1 CC(C)CC=O HMDB0006478 [0,2,0,0,0,0|0,0,1]=3 91 B5R0.1 CC(C)CCN HMDB0031659 [0,2,0,0,0,0|1,0,0]=3 92 B5R0.1 CC(C)CCS HMDB0033902 [0,2,0,0,0,0|0,1,0]=3 93 B5R0.1 CC(C)OC=O HMDB0040579 [0,2,0,0,0,0|0,0,2]=4 94 B5R0.1 CC(O)CCO HMDB0031320 [0,2,0,0,0,0|0,0,0]=2 95 B5R0.1 CC(O)CCS HMDB0041475 [0,2,0,0,0,0|0,0,0]=2 96 B5R0.1 CC(S)CCS HMDB0033552 [0,2,0,0,0,0|0,1,0]=3 97 B5R0.1 CCCC(C)=O HMDB0034235 [0,2,0,0,0,0|0,0,1]=3 98 B5R0.1 CCCC(C)O HMDB0031599 [0,2,0,0,0,0|0,0,0]=2 99 B5R0.1 CCCC(C)S HMDB0041010 [0,2,0,0,0,0|0,1,0]=3 100 B5R0.1 CCCC(N)=O HMDB0033870 [0,2,0,0,0,0|0,0,1]=3 101 B5R0.1 CCCC(O)=O HMDB0000039 [0,2,0,0,0,0|0,0,0]=2 102 B5R0.1 CCNC(C)=O HMDB0031215 [0,2,0,0,0,0|0,0,2]=4 103 B5R0.1 CCOC(C)=O HMDB0031217 [0,2,0,0,0,0|0,0,2]=4 104 B5R0.1 CCOC(N)=O HMDB0031219 [0,2,0,0,0,0|0,0,2]=4 105 B5R0.1 CCOC(O)=O HMDB0031232 [0,2,0,0,0,0|0,0,1]=3 106 B5R0.1 CCSC(C)=O HMDB0031190 [0,2,0,0,0,0|0,0,2]=4 107 B5R0.1 CN(C)CCO HMDB0032231 [0,2,0,0,0,0|0,0,0]=2 108 B5R0.1 CSCC(C)=O HMDB0040170 [0,2,0,0,0,0|0,0,2]=4 109 B5R0.1 OC(=O)CCI HMDB0031252 [0,2,0,0,0,0|0,0,1]=3 110 B5R0.1 OC(=O)CCS HMDB0041604 [0,2,0,0,0,0|0,0,1]=3 111 B5R0.3 BrCC(=O)CI HMDB0040190 [0,2,0,0,0,0|1,0,1]=4 112 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,2,0,0,0,0|0,0,1]=3 113 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,2,0,0,0,0|0,1,1]=4 114 B5R0.3 CCC(=O)C=C HMDB0031607 [0,2,0,0,0,0|0,0,2]=4 115 B5R0.3 CCC(=O)CO HMDB0031507 [0,2,0,0,0,0|0,0,0]=2 116 B5R0.3 CCC(=O)OC HMDB0030062 [0,2,0,0,0,0|0,0,1]=3 117 B5R0.3 CCC(=O)SC HMDB0031192 [0,2,0,0,0,0|0,0,2]=4 118 B5R0.3 CCC(C)C=O HMDB0031526 [0,2,0,0,0,0|0,0,1]=3 119 B5R0.3 CCC(C)CN HMDB0032392 [0,2,0,0,0,0|1,0,0]=3 120 B5R0.3 CCC(C)CO HMDB0031527 [0,2,0,0,0,0|0,0,0]=2 121 B5R0.3 CCC(C)CS HMDB0035418 [0,2,0,0,0,0|0,1,0]=3 122 B5R0.3 CCC(O)C=C HMDB0031605 [0,2,0,0,0,0|0,0,0]=2 123 B5R0.3 CCC(S)CS HMDB0041492 [0,2,0,0,0,0|0,1,0]=3 124 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,2,0,0,0,0|0,0,1]=3 125 B5R0.3 COC(=O)OC HMDB0029580 [0,2,0,0,0,0|1,0,1]=4 126 B5R0.3 COC(C)OC HMDB0030061 [0,2,0,0,0,0|1,0,0]=3 127 B5R0.3 OC(C=O)C=O HMDB0040261 [0,2,0,0,0,0|1,0,1]=4 128 B5R0.3 OCC(O)CCl HMDB0031334 [0,2,0,0,0,0|0,0,0]=2 129 B5R0.4 CC(C)(O)C=C HMDB0033854 [0,2,0,0,0,0|0,0,2]=4 130 B5R0.4 CCC(C)(C)O HMDB0033772 [0,2,0,0,0,0|0,0,0]=2 131 B5R0.5 CC(=O)C(Br)Br HMDB0040188 [0,2,0,0,0,0|1,0,1]=4 132 B5R0.5 CC(C)C(C)O HMDB0033777 [0,2,0,0,0,0|0,0,0]=2 133 B5R0.5 CC(C)C(C)S HMDB0036180 [0,2,0,0,0,0|0,1,0]=3 134 B5R0.5 CC(O)C(C)=C HMDB0039779 [0,2,0,0,0,0|0,0,1]=3 135 B5R0.5 CC(O)C(C)S HMDB0040185 [0,2,0,0,0,0|0,0,0]=2 136 B5R0.5 CC(S)C(C)=O HMDB0031982 [0,2,0,0,0,0|0,0,2]=4 137 B5R0.5 CC(S)C(C)S HMDB0031157 [0,2,0,0,0,0|0,1,0]=3 138 B5R0.5 CC(S)C(O)=O HMDB0031520 [0,2,0,0,0,0|0,0,1]=3 139 B5R0.5 C[C@@H](O)[C@@H](C)O HMDB0033007 [0,2,0,0,0,0|0,0,0]=2 140 B5R0.2 C=CCCC=O HMDB0032458 [0,2,0,0,0,0|0,0,2]=4 141 B5R0.2 CC/C=C/SC HMDB0038892 [0,2,0,0,0,0|0,1,1]=4 142 B5R0.2 CC/C=C\C=O HMDB0031601 [0,2,0,0,0,0|0,0,2]=4 143 B5R0.2 CC/C=C\CO HMDB0031604 [0,2,0,0,0,0|0,0,0]=2 144 B5R0.2 CCCCC#N HMDB0040173 [0,2,0,0,0,0|1,0,0]=3 145 B5R0.2 CCCCC=O HMDB0031206 [0,2,0,0,0,0|0,0,1]=3 146 B5R0.2 CCCCCC HMDB0029600 [0,2,0,0,0,0|1,0,0]=3 147 B5R0.2 CCCCCS HMDB0032457 [0,2,0,0,0,0|0,1,0]=3 148 B5R0.2 CCCOC=O HMDB0040253 [0,2,0,0,0,0|0,0,0]=2 149 B5R0.2 CCCSSC HMDB0031872 [0,2,0,0,0,0|0,1,0]=3 150 B5R0.2 CCOCCO HMDB0031213 [0,2,0,0,0,0|0,0,0]=2 151 B5R0.2 CCSSC=C HMDB0033052 [0,2,0,0,0,0|1,0,1]=4 152 B5R0.2 CCSSCC HMDB0029572 [0,2,0,0,0,0|1,0,0]=3 153 B5R0.2 CCSSSC HMDB0038891 [0,2,0,0,0,0|1,1,0]=4 154 B5R0.2 CSCCC=O HMDB0031857 [0,2,0,0,0,0|0,0,1]=3 155 B5R0.2 CSCCCO HMDB0031716 [0,2,0,0,0,0|0,0,0]=2 156 B5R0.2 CSCCSC HMDB0031708 [0,2,0,0,0,0|0,1,0]=3 157 B5R0.2 CSCSSC HMDB0031875 [0,2,0,0,0,0|1,1,0]=4 158 B5R0.2 CSSCC=C HMDB0041389 [0,2,0,0,0,0|1,0,1]=4 159 B5R0.2 C[Se]SCC=C HMDB0030877 [0,2,0,0,0,0|1,0,1]=4 160 B3R1.1 O1OO1 HMDB0035409 [1,0,0,1,0,0|2,0,0]=4 161 B5R1.3 ClCC1CO1 HMDB0034232 [0,1,0,1,0,0|0,0,0]=2 162 B5R1.4 C[C@H]1S[C@H]1C HMDB0039807 [0,1,0,1,0,0|0,1,0]=3 163 B5R1.5 CC1(C)CO1 HMDB0034431 [0,1,0,1,0,0|0,0,0]=2 164 B5R1.1 C1CC=CS1 HMDB0033875 [0,1,0,1,0,0|0,1,1]=4 165 B5R1.1 C1CCNC1 HMDB0031641 [0,1,0,1,0,0|1,0,0]=3 166 B5R1.1 C1SCSS1 HMDB0039433 [0,1,0,1,0,0|1,1,0]=4