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|3,0,0]=3 2 B5R0.3 C/C=C(\C)CO HMDB0034465 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.3 CC/C(C)=C/S HMDB0040347 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.3 CCC(=O)C=C HMDB0031607 [0,0,0,0,0,0|1,0,0]=1 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|0,0,2]=2 7 B5R0.3 CCC(=O)SC HMDB0031192 [0,0,0,0,0,0|0,1,2]=3 8 B5R0.3 CCC(C)C=O HMDB0031526 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.3 CCC(O)C=C HMDB0031605 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.3 COC(=O)C=C HMDB0033977 [0,0,0,0,0,0|0,0,0]=0 12 B5R0.3 COC(=O)OC HMDB0029580 [0,0,0,0,0,0|1,0,1]=2 13 B5R0.3 COC(C)OC HMDB0030061 [0,0,0,0,0,0|2,0,2]=4 14 B4R0.1 CC(=C)C=C HMDB0032344 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.1 CC(=O)CS HMDB0030025 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 CC(=O)OO HMDB0031608 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 CC(C)C=O HMDB0031243 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 CCC(O)=O HMDB0000237 [1,0,0,0,0,0|0,0,2]=3 19 B4R0.1 CNC(S)=S HMDB0039221 [1,0,0,0,0,0|2,1,0]=4 20 B4R0.1 COC(C)=O HMDB0031523 [1,0,0,0,0,0|0,0,1]=2 21 B4R0.1 CSC(C)=O HMDB0031189 [1,0,0,0,0,0|0,1,1]=3 22 B4R0.1 CSS(C)=O HMDB0032739 [1,0,0,0,0,0|1,1,1]=4 23 B4R0.1 ClC=C(Cl)Cl HMDB0029593 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 NC(=O)C=C HMDB0032161 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 OC(=O)C=C HMDB0031647 [1,0,0,0,0,0|0,0,0]=1 26 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.2 C/C=C/SO HMDB0031636 [1,0,0,0,0,0|1,1,1]=4 28 B4R0.2 C/C=C\C=O HMDB0034233 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.2 C/C=C\CO HMDB0033858 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.2 C=CCC#N HMDB0031323 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.2 C=CSC=C HMDB0033922 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 CCC=S=O HMDB0040346 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|0,1,1]=3 35 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|1,1,1]=4 36 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|0,1,1]=3 37 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.1 CCC(=O)/C=C/C HMDB0035239 [0,1,0,0,0,0|1,0,0]=2 40 B6R0.1 CCC(=O)CSC HMDB0037193 [0,1,0,0,0,0|0,1,2]=4 41 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,0,0,0,0|0,0,2]=3 42 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,0,0,0,0|0,1,2]=4 43 B6R0.1 CCCC(O)C=C HMDB0031503 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.1 CCOC(=O)C=C HMDB0033978 [0,1,0,0,0,0|0,0,0]=1 45 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,0,0,0,0|0,0,2]=3 46 B6R0.1 COC(=O)CSC HMDB0035646 [0,1,0,0,0,0|0,0,2]=3 47 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,1,0,0,0,0|1,1,1]=4 48 B6R0.1 CSS(=O)/C=C\C HMDB0032746 [0,1,0,0,0,0|1,1,0]=3 49 B6R0.1 CSS(=O)CC=C HMDB0032744 [0,1,0,0,0,0|1,1,0]=3 50 B6R0.3 C/C=C(/C)C(O)=O HMDB0029608 [0,1,0,0,0,0|3,0,0]=4 51 B6R0.3 C/C=C(\C)C(O)=O HMDB0001470 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.3 CCC(=C)C(O)=O HMDB0001862 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.3 CCC(=O)C(C)S HMDB0035171 [0,1,0,0,0,0|1,0,2]=4 55 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,1,0,0,0,0|0,0,0]=1 56 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,1,0,0,0,0|0,0,2]=3 57 B6R0.8 COP(N)(=O)SC HMDB0031803 [0,1,0,0,0,0|2,0,1]=4 58 B6R1.2 CC1=CC=CN1 HMDB0033114 [0,0,0,1,0,0|2,0,1]=4 59 B6R1.2 CC1=CC=CS1 HMDB0033118 [0,0,0,1,0,0|1,1,1]=4 60 B6R1.2 CC1=CCCS1 HMDB0033565 [0,0,0,1,0,0|1,1,1]=4 61 B6R1.2 CC1=COCC1 HMDB0040584 [0,0,0,1,0,0|3,0,0]=4 62 B6R1.2 CC1=CSC=C1 HMDB0033119 [0,0,0,1,0,0|3,0,0]=4 63 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|2,0,1]=4 64 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,1,0,0|1,0,2]=4 65 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,1,0,0|0,1,2]=4 66 B6R1.2 O=C1CCON1 HMDB0039426 [0,0,0,1,0,0|3,0,0]=4 67 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|2,0,1]=4 68 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,1,0,0|0,0,0]=1 69 B6R1.2 S=C1SSC=C1 HMDB0035702 [0,0,0,1,0,0|1,2,0]=4 70 B6R1.2 SC1=CC=CS1 HMDB0029720 [0,0,0,1,0,0|0,2,1]=4 71 B3R0.1 C/C=C/S HMDB0040345 [2,0,0,0,0,0|1,0,0]=3 72 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|1,0,1]=4 73 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|1,0,1]=4 74 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,1]=3 75 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,1,1]=4 76 B3R0.2 CC(N)=O HMDB0031645 [2,0,0,0,0,0|1,0,0]=3 77 B3R0.2 CC(S)=O HMDB0031188 [2,0,0,0,0,0|1,0,0]=3 78 B3R0.2 ClC(Cl)=C HMDB0032554 [2,0,0,0,0,0|2,0,0]=4 79 B3R0.2 OS(O)=O HMDB0034829 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.2 [O-]C([O-])=O HMDB0031453 [2,0,0,0,0,0|1,0,1]=4 81 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,1,0,0,0,0|0,0,0]=2 82 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,1,0,0,0,0|0,0,0]=2 83 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|2,0,0]=4 84 B5R0.1 CC(=O)CC=C HMDB0031606 [1,1,0,0,0,0|0,0,0]=2 85 B5R0.1 CC(=O)CCS HMDB0041015 [1,1,0,0,0,0|0,0,2]=4 86 B5R0.1 CC(=O)OC=C HMDB0031209 [1,1,0,0,0,0|0,0,0]=2 87 B5R0.1 CC(C)=CC=O HMDB0012157 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.1 CC(C)=CCO HMDB0030124 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.1 CC(C)=CCS HMDB0031529 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.1 CCCC(C)=O HMDB0034235 [1,1,0,0,0,0|0,0,2]=4 91 B5R0.1 CCCC(N)=O HMDB0033870 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.1 CCCC(O)=O HMDB0000039 [1,1,0,0,0,0|0,0,2]=4 93 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|0,0,2]=4 94 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|0,0,1]=3 95 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|1,0,0]=3 96 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|1,0,0]=3 97 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|0,0,2]=4 98 B5R0.1 CSCC(C)=O HMDB0040170 [1,1,0,0,0,0|0,0,2]=4 99 B5R0.1 OC(=O)CCI HMDB0031252 [1,1,0,0,0,0|0,0,2]=4 100 B5R0.1 OC(=O)CCS HMDB0041604 [1,1,0,0,0,0|0,0,2]=4 101 B5R0.4 CC(C)(O)C=C HMDB0033854 [1,1,0,0,0,0|0,0,2]=4 102 B5R0.4 C[N+](C)(C)C=C HMDB0031259 [1,1,0,0,0,0|2,0,0]=4 103 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,1,0,0,0,0|0,0,0]=2 104 B5R0.5 CC(=O)C(Br)Br HMDB0040188 [1,1,0,0,0,0|1,0,1]=4 105 B5R0.5 CC(O)C(C)=C HMDB0039779 [1,1,0,0,0,0|0,0,2]=4 106 B5R0.5 CC(S)C(C)=O HMDB0031982 [1,1,0,0,0,0|0,0,2]=4 107 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,1,0,0,0,0|0,0,2]=4 108 B5R0.2 C=C/C=C\C=O HMDB0031597 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.2 CC/C=C/SC HMDB0038892 [1,1,0,0,0,0|0,1,1]=4 110 B5R0.2 CC/C=C\C=O HMDB0031601 [1,1,0,0,0,0|1,0,0]=3 111 B5R0.2 CC/C=C\CO HMDB0031604 [1,1,0,0,0,0|1,0,1]=4 112 B5R0.2 CCSSC=C HMDB0033052 [1,1,0,0,0,0|1,1,0]=4 113 B5R0.2 CSS/C=C\C HMDB0041391 [1,1,0,0,0,0|0,1,1]=4 114 B5R0.2 CSSCC=C HMDB0041389 [1,1,0,0,0,0|0,1,1]=4 115 B5R0.2 C[Se]S/C=C/C HMDB0030880 [1,1,0,0,0,0|0,1,1]=4 116 B5R0.2 C[Se]SCC=C HMDB0030877 [1,1,0,0,0,0|0,1,1]=4 117 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,2,0,0,0,0|0,0,2]=4 118 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,2,0,0,0,0|0,0,2]=4 119 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,2,0,0,0,0|0,0,2]=4 120 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,2,0,0,0,0|0,0,2]=4 121 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,2,0,0,0,0|1,0,0]=3 122 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,2,0,0,0,0|1,0,0]=3 123 B7R0.3 CCC(=O)SCC=C HMDB0037493 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.3 CCCCC(=O)OC HMDB0031207 [0,2,0,0,0,0|0,0,2]=4 125 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,2,0,0,0,0|0,0,2]=4 126 B7R0.3 COC(=O)CCC=C HMDB0040328 [0,2,0,0,0,0|0,0,0]=2 127 B7R0.3 COC(=O)CCSC HMDB0034377 [0,2,0,0,0,0|0,0,2]=4 128 B7R0.5 CC(=O)C(/C)=C\C=O HMDB0033569 [0,2,0,0,0,0|2,0,0]=4 129 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [0,2,0,0,0,0|1,0,1]=4 130 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|0,0,2]=4 131 B7R0.5 CCOC(=O)C(C)O HMDB0040735 [0,2,0,0,0,0|0,0,2]=4 132 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,2,0,0,0,0|0,0,2]=4 133 B7R0.5 CCOC(=O)C(O)=C HMDB0031643 [0,2,0,0,0,0|0,0,0]=2 134 B7R0.5 OCCC(=O)C(O)=O HMDB0031204 [0,2,0,0,0,0|2,0,0]=4 135 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [0,2,0,0,0,0|1,0,0]=3 136 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,2,0,0,0,0|0,0,2]=4 137 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [0,2,0,0,0,0|0,0,0]=2 138 B7R0.7 CCOC(=O)CCS HMDB0040410 [0,2,0,0,0,0|0,0,2]=4 139 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,2,0,0,0,0|0,0,2]=4 140 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,2,0,0,0,0|0,0,2]=4 142 B7R0.12 CSC/C(=C/C)C=O HMDB0031370 [0,2,0,0,0,0|0,1,1]=4 143 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,2,0,0,0,0|1,0,1]=4 144 B7R0.16 CC(C)C(=O)C(O)=O HMDB0000019 [0,2,0,0,0,0|2,0,0]=4 145 B7R0.16 CC(O)C(=O)C(O)=O HMDB0039324 [0,2,0,0,0,0|2,0,0]=4 146 B5R1.1 C1CC=CS1 HMDB0033875 [1,0,0,1,0,0|0,1,1]=4 147 B5R1.1 N1C=CC=C1 HMDB0035924 [1,0,0,1,0,0|1,0,1]=4 148 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,1,0,0|0,1,1]=4 149 B7R1.1 CCC1=CC=CO1 HMDB0040587 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.1 CCC1=CC=CS1 HMDB0035384 [0,1,0,1,0,0|1,1,0]=4 151 B7R1.1 CCC1=COC=C1 HMDB0040588 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.1 CCC1=CSC=C1 HMDB0035385 [0,1,0,1,0,0|1,1,0]=4 153 B7R1.1 CCC1=NC=CS1 HMDB0040036 [0,1,0,1,0,0|1,1,0]=4 154 B7R1.1 CSC1=CSC=C1 HMDB0032939 [0,1,0,1,0,0|0,2,0]=4 155 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [0,1,0,1,0,0|1,0,1]=4 156 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [0,1,0,1,0,0|0,0,1]=3 157 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,1,0,1,0,0|0,1,1]=4 158 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,1,0,1,0,0|0,0,2]=4 159 B7R1.1 SCC1=CC=CO1 HMDB0032915 [0,1,0,1,0,0|0,1,1]=4 160 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,1,0,0|1,0,0]=3 161 B7R1.2 CC1=CC(C)=CO1 HMDB0032965 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.2 CC1=CC(S)=CO1 HMDB0039798 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.2 CC1=CC=C(C)N1 HMDB0032973 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.2 CC1=CC=C(C)O1 HMDB0033182 [0,1,0,1,0,0|1,0,0]=3 165 B7R1.2 CC1=CC=C(C)S1 HMDB0032979 [0,1,0,1,0,0|1,1,0]=4 166 B7R1.2 CC1=CN=C(C)O1 HMDB0032969 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [0,1,0,1,0,0|0,0,2]=4 168 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,1,0,0|0,0,0]=2 169 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.3 O=C1CCC=CO1 HMDB0040145 [0,1,0,1,0,0|1,0,0]=3 174 B7R1.4 CC1=C(C)C=CS1 HMDB0032977 [0,1,0,1,0,0|2,0,0]=4 175 B7R1.4 CC1=C(S)C=CO1 HMDB0036611 [0,1,0,1,0,0|1,0,1]=4 176 B7R1.4 CC1=C(S)C=CS1 HMDB0039787 [0,1,0,1,0,0|1,1,0]=4 177 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [0,1,0,1,0,0|1,0,1]=4 178 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,1,0,0|1,0,0]=3 179 B7R1.4 CC1=CSC=C1C HMDB0032980 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.4 CC1CCOC1=O HMDB0035143 [0,1,0,1,0,0|0,0,2]=4 181 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|0,0,2]=4 182 B7R1.4 SC1COCC1=O HMDB0039786 [0,1,0,1,0,0|1,0,1]=4