0 B5R0.2 C=C/C=C\C=O HMDB0031597 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.2 C=CCCC=O HMDB0032458 [0,0,0,0,0,0|0,0,0]=0 2 B5R0.2 C=CCSC#N HMDB0029755 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.2 CC/C=C\C=O HMDB0031601 [0,0,0,0,0,0|0,0,4]=4 4 B5R0.2 CCCCC#N HMDB0040173 [0,0,0,0,0,0|1,0,3]=4 5 B5R0.2 CCCCC=O HMDB0031206 [0,0,0,0,0,0|0,0,2]=2 6 B5R0.2 CCCCCC HMDB0029600 [0,0,0,0,0,0|1,0,3]=4 7 B5R0.2 CCCCCS HMDB0032457 [0,0,0,0,0,0|0,1,3]=4 8 B5R0.2 CCCOC=O HMDB0040253 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.2 CCSSC=C HMDB0033052 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.2 CSCCC=O HMDB0031857 [0,0,0,0,0,0|1,0,1]=2 11 B5R0.2 CSCCCO HMDB0031716 [0,0,0,0,0,0|1,0,3]=4 12 B5R0.2 CSCCSC HMDB0031708 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.2 CSSCC=C HMDB0041389 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.2 C[Se]SCC=C HMDB0030877 [0,0,0,0,0,0|3,0,0]=3 15 B4R0.2 C/C=C\C=O HMDB0034233 [1,0,0,0,0,0|0,0,2]=3 16 B4R0.2 C/C=C\CO HMDB0033858 [1,0,0,0,0,0|0,0,3]=4 17 B4R0.2 C=CCC#N HMDB0031323 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.2 C=CSC=C HMDB0033922 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.2 CCC=S=O HMDB0040346 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|0,0,3]=4 21 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|0,1,2]=4 23 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|0,0,1]=2 31 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|1,1,1]=4 32 B6R0.1 C/C=N\N(C)C=O HMDB0033952 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,1,0,0,0,0|0,0,0]=1 34 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,0,0,0,0|0,0,2]=3 35 B6R0.1 CCCC(O)C=C HMDB0031503 [0,1,0,0,0,0|1,0,1]=3 36 B6R0.1 CSC(C)CC=O HMDB0041491 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.1 CSS(=O)CC=C HMDB0032744 [0,1,0,0,0,0|3,0,0]=4 38 B6R0.1 OC(CC#N)C=C HMDB0031339 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.4 CC(=O)OCCN HMDB0038394 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.4 CC(C)COC=O HMDB0031247 [0,1,0,0,0,0|1,0,2]=4 41 B6R0.4 CCCCC(O)=O HMDB0000892 [0,1,0,0,0,0|0,0,2]=3 42 B6R0.4 CCCOC(C)=O HMDB0034237 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.4 CCCSC(C)=O HMDB0033856 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.4 CCOCC(O)=O HMDB0031212 [0,1,0,0,0,0|1,0,2]=4 45 B6R0.4 CS(=O)SCC=C HMDB0032745 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.4 CSCCC(C)=O HMDB0031316 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.4 CSCCC(O)=O HMDB0001527 [0,1,0,0,0,0|1,0,1]=3 48 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,1,0,0,0,0|0,0,0]=1 49 B6R0.4 OC(=O)CCC=O HMDB0001259 [0,1,0,0,0,0|1,0,0]=2 50 B6R0.6 C/C=C/C=C\C=O HMDB0034729 [0,1,0,0,0,0|0,0,2]=3 51 B6R0.6 C/C=C/CCC=O HMDB0040271 [0,1,0,0,0,0|0,0,0]=1 52 B6R0.6 C/C=C/S/C=C/C HMDB0040234 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.6 C/C=C\CCC=O HMDB0033549 [0,1,0,0,0,0|0,0,0]=1 54 B6R0.6 C/C=C\CCCO HMDB0031502 [0,1,0,0,0,0|0,0,2]=3 55 B6R0.6 C=CCCN=C=S HMDB0033867 [0,1,0,0,0,0|0,1,1]=3 56 B6R0.6 C=CCSCC=C HMDB0036491 [0,1,0,0,0,0|1,0,0]=2 57 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,1,0,0,0,0|0,0,2]=3 58 B6R0.6 CCC/C=C\C=O HMDB0040264 [0,1,0,0,0,0|0,0,3]=4 59 B6R0.6 CCC=CCC=O HMDB0031497 [0,1,0,0,0,0|0,0,2]=3 60 B6R0.6 CCCC=CC=O HMDB0031496 [0,1,0,0,0,0|0,0,3]=4 61 B6R0.6 CCCCOC=O HMDB0040575 [0,1,0,0,0,0|0,0,2]=3 62 B6R0.6 CCCCON=O HMDB0031329 [0,1,0,0,0,0|1,0,2]=4 63 B6R0.6 CCCS/C=C/C HMDB0040244 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.6 CSCCCC=O HMDB0037474 [0,1,0,0,0,0|0,0,2]=3 65 B6R0.6 CSSSCC=C HMDB0034416 [0,1,0,0,0,0|2,1,0]=4 66 B6R0.6 O=CCCCC=O HMDB0029599 [0,1,0,0,0,0|0,0,1]=2 67 B6R1.1 C1=CN=CC=N1 HMDB0034176 [0,0,0,1,0,0|2,0,1]=4 68 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [0,0,0,1,0,0|1,0,2]=4 69 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [0,0,0,1,0,0|1,0,2]=4 70 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [0,0,0,1,0,0|1,0,2]=4 71 B6R1.2 CC1=CC=CN1 HMDB0033114 [0,0,0,1,0,0|2,0,1]=4 72 B6R1.2 CC1=CC=CS1 HMDB0033118 [0,0,0,1,0,0|2,0,1]=4 73 B6R1.2 CC1=CCCS1 HMDB0033565 [0,0,0,1,0,0|2,0,1]=4 74 B6R1.2 CC1=COCC1 HMDB0040584 [0,0,0,1,0,0|2,0,0]=3 75 B6R1.2 CC1=CSC=C1 HMDB0033119 [0,0,0,1,0,0|2,0,1]=4 76 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|1,0,1]=3 77 B6R1.2 CC1CNC=C1 HMDB0033529 [0,0,0,1,0,0|2,0,1]=4 78 B6R1.2 CC1COC=C1 HMDB0037788 [0,0,0,1,0,0|2,0,1]=4 79 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,1,0,0|0,0,2]=3 80 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,1,0,0|1,0,1]=3 81 B6R1.2 O=C1CCON1 HMDB0039426 [0,0,0,1,0,0|2,0,0]=3 82 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|1,0,1]=3 83 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,1,0,0|1,0,0]=2 84 B6R1.2 S=C1SSC=C1 HMDB0035702 [0,0,0,1,0,0|2,1,0]=4 85 B6R1.2 SC1=CC=CS1 HMDB0029720 [0,0,0,1,0,0|1,1,1]=4 86 B3R0.1 C/C=C/S HMDB0040345 [2,0,0,0,0,0|0,1,1]=4 87 B3R0.1 CCCN HMDB0034006 [2,0,0,0,0,0|1,0,1]=4 88 B3R0.1 CCCS HMDB0034238 [2,0,0,0,0,0|0,1,1]=4 89 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,1]=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|2,0,0]=4 92 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,1]=3 93 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|1,0,1]=4 94 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,1,0]=3 95 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|1,1,0]=4 96 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,1,0,0,0,0|0,0,2]=4 97 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,1,0,0,0,0|0,0,2]=4 98 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|0,0,1]=3 99 B5R0.1 CC(=O)CC=C HMDB0031606 [1,1,0,0,0,0|0,0,0]=2 100 B5R0.1 CC(=O)CCS HMDB0041015 [1,1,0,0,0,0|1,0,0]=3 101 B5R0.1 CC(=O)OC=C HMDB0031209 [1,1,0,0,0,0|1,0,0]=3 102 B5R0.1 CC(C)=CC=O HMDB0012157 [1,1,0,0,0,0|0,0,2]=4 103 B5R0.1 CC(C)CC=O HMDB0006478 [1,1,0,0,0,0|0,0,1]=3 104 B5R0.1 CC(C)OC=O HMDB0040579 [1,1,0,0,0,0|1,0,1]=4 105 B5R0.1 CCCC(C)=O HMDB0034235 [1,1,0,0,0,0|0,0,1]=3 106 B5R0.1 CCCC(N)=O HMDB0033870 [1,1,0,0,0,0|0,0,1]=3 107 B5R0.1 CCCC(O)=O HMDB0000039 [1,1,0,0,0,0|0,0,1]=3 108 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|1,0,1]=4 111 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|1,0,1]=4 112 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|1,0,1]=4 113 B5R0.1 CSCC(C)=O HMDB0040170 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.1 OC(=O)CCI HMDB0031252 [1,1,0,0,0,0|1,0,0]=3 115 B5R0.1 OC(=O)CCS HMDB0041604 [1,1,0,0,0,0|1,0,0]=3 116 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,1,0,0,0,0|0,0,2]=4 117 B5R0.3 CCC(=O)C=C HMDB0031607 [1,1,0,0,0,0|0,0,2]=4 118 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|0,0,1]=3 119 B5R0.3 CCC(O)C=C HMDB0031605 [1,1,0,0,0,0|0,0,1]=3 120 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|0,0,1]=3 121 B5R0.3 OC(C=O)C=O HMDB0040261 [1,1,0,0,0,0|1,0,0]=3 122 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,2,0,0,0,0|1,0,1]=4 123 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|0,0,2]=4 124 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|1,0,1]=4 125 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,2,0,0,0,0|1,0,0]=3 126 B7R0.3 CCC(=O)SCC=C HMDB0037493 [0,2,0,0,0,0|1,0,0]=3 127 B7R0.3 CCCCC(=O)CC HMDB0031482 [0,2,0,0,0,0|0,0,2]=4 128 B7R0.3 CCCCC(=O)OC HMDB0031207 [0,2,0,0,0,0|0,0,2]=4 129 B7R0.3 CCCCC(C)C=O HMDB0040191 [0,2,0,0,0,0|0,0,2]=4 130 B7R0.3 COC(=O)CCC=C HMDB0040328 [0,2,0,0,0,0|0,0,0]=2 131 B7R0.3 COC(=O)CCSC HMDB0034377 [0,2,0,0,0,0|1,0,1]=4 132 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [0,2,0,0,0,0|0,0,2]=4 133 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [0,2,0,0,0,0|0,0,0]=2 134 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [0,2,0,0,0,0|0,0,2]=4 135 B7R0.5 CSC[C@H](N)C(O)=O HMDB0002108 [0,2,0,0,0,0|1,0,1]=4 136 B7R0.5 C[Se]CC(N)C(O)=O HMDB0031466 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,2,0,0,0,0|0,0,2]=4 138 B7R0.10 CCC(S)C(C)C=O HMDB0035176 [0,2,0,0,0,0|0,0,2]=4 139 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,2,0,0,0,0|0,0,2]=4 140 B7R0.4 CC(=O)CCCC=O HMDB0033568 [0,2,0,0,0,0|0,0,1]=3 141 B7R0.4 CC(C)=CCOC=O HMDB0032490 [0,2,0,0,0,0|1,0,0]=3 142 B7R0.4 CC(C)CCOC=O HMDB0034163 [0,2,0,0,0,0|0,0,2]=4 143 B7R0.4 CC/C=C/CC(C)=O HMDB0031487 [0,2,0,0,0,0|0,0,2]=4 144 B7R0.4 CC/C=C\CC(O)=O HMDB0031501 [0,2,0,0,0,0|0,0,2]=4 145 B7R0.4 CCCCCC(O)=O HMDB0000535 [0,2,0,0,0,0|0,0,2]=4 146 B7R0.4 CCCCNC(C)=O HMDB0031651 [0,2,0,0,0,0|0,0,2]=4 147 B7R0.4 CCCCOC(C)=O HMDB0031325 [0,2,0,0,0,0|0,0,2]=4 148 B7R0.4 OC(=O)CCCC=O HMDB0012233 [0,2,0,0,0,0|0,0,1]=3 149 B7R0.6 CC(=C)CCC(C)=O HMDB0031551 [0,2,0,0,0,0|0,0,0]=2 150 B7R0.6 CC(=O)COC(C)=O HMDB0034466 [0,2,0,0,0,0|1,0,1]=4 151 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [0,2,0,0,0,0|0,0,2]=4 152 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [0,2,0,0,0,0|0,0,2]=4 153 B7R0.6 OC(=O)CCN(=O)=O HMDB0034259 [0,2,0,0,0,0|2,0,0]=4 154 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [0,2,0,0,0,0|0,0,2]=4 155 B7R0.1 C/C=C\SSCC=C HMDB0041393 [0,2,0,0,0,0|1,0,1]=4 156 B7R0.1 C=CCCCN=C=S HMDB0034300 [0,2,0,0,0,0|0,1,1]=4 157 B7R0.1 C=CCSSCC=C HMDB0033966 [0,2,0,0,0,0|1,0,0]=3 158 B7R0.1 CC/C=C\CCC=O HMDB0031483 [0,2,0,0,0,0|0,0,0]=2 159 B7R0.1 CC/C=C\CCCO HMDB0031405 [0,2,0,0,0,0|0,0,2]=4 160 B7R0.1 CCCC/C=C/C=C HMDB0040966 [0,2,0,0,0,0|1,0,1]=4 161 B7R0.1 CCCC/C=C/C=O HMDB0033827 [0,2,0,0,0,0|0,0,2]=4 162 B7R0.1 CCCCCCC=C HMDB0032449 [0,2,0,0,0,0|1,0,1]=4 163 B7R0.1 CCCCCCC=O HMDB0031475 [0,2,0,0,0,0|0,0,2]=4 164 B7R0.1 CCCCCOC=O HMDB0040327 [0,2,0,0,0,0|0,0,2]=4 165 B7R0.1 CCCSSCC=C HMDB0033912 [0,2,0,0,0,0|1,0,1]=4 166 B7R0.1 O=C/C=C/C=C\C=O HMDB0031180 [0,2,0,0,0,0|0,0,2]=4 167 B5R1.1 C1CC=CS1 HMDB0033875 [1,0,0,1,0,0|0,1,0]=3 168 B5R1.1 N1C=CC=C1 HMDB0035924 [1,0,0,1,0,0|1,0,1]=4 169 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,1,0,0|0,1,1]=4 170 B5R1.1 S1C=CN=C1 HMDB0029713 [1,0,0,1,0,0|1,1,0]=4 171 B7R1.1 O=CC1=CC=CN1 HMDB0036057 [0,1,0,1,0,0|0,0,2]=4 172 B7R1.1 O=CC1=CC=CO1 HMDB0032914 [0,1,0,1,0,0|0,0,2]=4 173 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,1,0,1,0,0|0,0,2]=4 174 B7R1.1 O=CN1CCCC1 HMDB0034587 [0,1,0,1,0,0|0,0,2]=4 175 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,1,0,0|0,0,0]=2 176 B7R1.2 CC1CC(S)=CS1 HMDB0039796 [0,1,0,1,0,0|1,1,0]=4 177 B7R1.2 CC1CCC(=O)O1 HMDB0033840 [0,1,0,1,0,0|0,0,2]=4 178 B7R1.2 CC1CCC(=O)S1 HMDB0040150 [0,1,0,1,0,0|0,0,2]=4 179 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,1,0,0|1,0,0]=3 180 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,1,0,1,0,0|1,0,0]=3 181 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,1,0,1,0,0|1,0,1]=4 182 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,1,0,1,0,0|1,0,0]=3 183 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,1,0,1,0,0|1,0,0]=3 184 B7R1.3 O=C1CCC=CO1 HMDB0040145 [0,1,0,1,0,0|0,0,0]=2 185 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [0,1,0,1,0,0|0,1,1]=4 186 B7R1.4 CC1=C(S)CCS1 HMDB0039792 [0,1,0,1,0,0|0,1,1]=4 187 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,1,0,0|0,0,0]=2 188 B7R1.4 CC1CCOC1=O HMDB0035143 [0,1,0,1,0,0|0,0,2]=4 189 B7R1.4 CC1OCCC1=O HMDB0031178 [0,1,0,1,0,0|0,0,2]=4 190 B7R1.4 CC1SCCC1=O HMDB0038556 [0,1,0,1,0,0|0,0,2]=4 191 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|1,0,1]=4 192 B7R1.4 SC1COCC1=O HMDB0039786 [0,1,0,1,0,0|1,0,1]=4 193 B7R1.18 CC(=O)C1CCS1 HMDB0040258 [0,1,0,1,0,0|1,0,1]=4 194 B7R1.18 OC(=O)C1CCN1 HMDB0029615 [0,1,0,1,0,0|1,0,1]=4