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=CCN=C=S HMDB0005843 [0,0,0,0,0,0|1,1,1]=3 3 B5R0.2 C=CCSC#N HMDB0029755 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.2 CC/C=C\C=O HMDB0031601 [0,0,0,0,0,0|0,0,4]=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 CCCCCO HMDB0013036 [0,0,0,0,0,0|0,0,4]=4 8 B5R0.2 CCCCCS HMDB0032457 [0,0,0,0,0,0|0,1,3]=4 9 B5R0.2 CSCCC=O HMDB0031857 [0,0,0,0,0,0|1,0,1]=2 10 B5R0.2 CSCCCO HMDB0031716 [0,0,0,0,0,0|1,0,3]=4 11 B5R0.2 CSCCSC HMDB0031708 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.2 C[Se]SCC=C HMDB0030877 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.2 NCCCC=O HMDB0001080 [0,0,0,0,0,0|1,0,1]=2 14 B5R0.2 NCCCCN HMDB0001414 [0,0,0,0,0,0|2,0,2]=4 15 B4R0.2 C=CCC#N HMDB0031323 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|0,0,1]=2 17 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|0,0,3]=4 18 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.2 CCCCO HMDB0004327 [1,0,0,0,0,0|0,0,3]=4 20 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|0,1,2]=4 21 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.2 ClC/C=C/Cl HMDB0013592 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 NCCC#N HMDB0004101 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.2 NCCC=O HMDB0001106 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.2 NCCCN HMDB0000002 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 O=CCC#C HMDB0006853 [1,0,0,0,0,0|0,0,2]=3 33 B4R0.2 O=CCC=O HMDB0006112 [1,0,0,0,0,0|1,0,0]=2 34 B4R0.2 OCCC=C HMDB0031324 [1,0,0,0,0,0|0,0,1]=2 35 B4R0.2 OCCC=O HMDB0003453 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|1,1,1]=4 37 B6R0.1 CC(CC=C)C=O HMDB0030332 [0,1,0,0,0,0|0,0,0]=1 38 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,0,0,0,0|0,0,2]=3 39 B6R0.1 CCCC(O)C=C HMDB0031503 [0,1,0,0,0,0|1,0,1]=3 40 B6R0.1 OC(CC#N)C=C HMDB0031339 [0,1,0,0,0,0|1,0,1]=3 41 B6R0.4 CC(C)CCC=O HMDB0001318 [0,1,0,0,0,0|0,0,2]=3 42 B6R0.4 CC(C)COC=O HMDB0031247 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.4 CCCCC(C)=O HMDB0005842 [0,1,0,0,0,0|0,0,2]=3 44 B6R0.4 CCCCC(O)=O HMDB0000892 [0,1,0,0,0,0|0,0,2]=3 45 B6R0.4 CCNCC(O)=O HMDB0041945 [0,1,0,0,0,0|1,0,2]=4 46 B6R0.4 CCOCC(O)=O HMDB0031212 [0,1,0,0,0,0|1,0,2]=4 47 B6R0.4 CSCCC(C)=O HMDB0031316 [0,1,0,0,0,0|1,0,1]=3 48 B6R0.4 CSCCC(O)=O HMDB0001527 [0,1,0,0,0,0|1,0,1]=3 49 B6R0.4 NCCCC(O)=O HMDB0000112 [0,1,0,0,0,0|1,0,1]=3 50 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,1,0,0,0,0|0,0,0]=1 51 B6R0.4 OC(=O)CCC=O HMDB0001259 [0,1,0,0,0,0|1,0,0]=2 52 B6R0.4 OCCCC(O)=O HMDB0000710 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.6 C/C=C\CCCO HMDB0031502 [0,1,0,0,0,0|0,0,2]=3 54 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,1,0,0,0,0|0,0,2]=3 55 B6R0.6 CCC=CCC=O HMDB0031497 [0,1,0,0,0,0|0,0,2]=3 56 B6R0.6 CCCC=CC=O HMDB0031496 [0,1,0,0,0,0|0,0,3]=4 57 B6R0.6 CCCCCC=O HMDB0005994 [0,1,0,0,0,0|0,0,2]=3 58 B6R0.6 CCCCON=O HMDB0031329 [0,1,0,0,0,0|1,0,2]=4 59 B6R0.6 NCCCCC=O HMDB0012815 [0,1,0,0,0,0|0,0,2]=3 60 B6R0.6 O=CCCCC=O HMDB0029599 [0,1,0,0,0,0|0,0,1]=2 61 B6R1.1 C1=CN=CN=C1 HMDB0003361 [0,0,0,1,0,0|2,0,1]=4 62 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [0,0,0,1,0,0|1,0,2]=4 63 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [0,0,0,1,0,0|1,0,2]=4 64 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [0,0,0,1,0,0|1,0,2]=4 65 B6R1.2 CC1=CC=CO1 HMDB0013749 [0,0,0,1,0,0|2,0,1]=4 66 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|1,0,1]=3 67 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,1,0,0|0,0,2]=3 68 B6R1.2 O=C1CCCN1 HMDB0002039 [0,0,0,1,0,0|1,0,1]=3 69 B6R1.2 O=C1CCCO1 HMDB0000549 [0,0,0,1,0,0|1,0,1]=3 70 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,1,0,0|1,0,1]=3 71 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,1,0,0|1,0,1]=3 72 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|1,0,1]=3 73 B6R1.2 O=C1CN=CN1 HMDB0004363 [0,0,0,1,0,0|2,0,0]=3 74 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,1,0,0|1,0,0]=2 75 B6R1.2 SC1=CC=CS1 HMDB0029720 [0,0,0,1,0,0|1,1,1]=4 76 B3R0.1 C(=O)CCl HMDB0013860 [2,0,0,0,0,0|1,0,0]=3 77 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|0,0,0]=2 78 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|0,0,2]=4 79 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|1,0,1]=4 80 B3R0.1 CNC=O HMDB0001122 [2,0,0,0,0,0|1,0,0]=3 81 B3R0.1 ClCCCl HMDB0029571 [2,0,0,0,0,0|2,0,0]=4 82 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|2,0,0]=4 83 B3R0.1 NCCO HMDB0000149 [2,0,0,0,0,0|1,0,1]=4 84 B3R0.1 NCCS HMDB0002991 [2,0,0,0,0,0|1,1,0]=4 85 B3R0.1 O=CC#C HMDB0006803 [2,0,0,0,0,0|0,0,2]=4 86 B3R0.1 OCC=C HMDB0031652 [2,0,0,0,0,0|0,0,1]=3 87 B3R0.1 OCC=O HMDB0003344 [2,0,0,0,0,0|1,0,0]=3 88 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|1,0,1]=4 89 B3R0.1 SCC=C HMDB0031635 [2,0,0,0,0,0|0,1,0]=3 90 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|1,1,0]=4 91 B5R0.1 C/C=C/C(C)=O HMDB0001184 [1,1,0,0,0,0|0,0,2]=4 92 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,1,0,0,0,0|0,0,2]=4 93 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,1,0,0,0,0|0,0,2]=4 94 B5R0.1 CC(=C)CCO HMDB0030126 [1,1,0,0,0,0|0,0,1]=3 95 B5R0.1 CC(=O)CC=C HMDB0031606 [1,1,0,0,0,0|0,0,0]=2 96 B5R0.1 CC(=O)OC=C HMDB0031209 [1,1,0,0,0,0|1,0,0]=3 97 B5R0.1 CC(C)=CC=O HMDB0012157 [1,1,0,0,0,0|0,0,2]=4 98 B5R0.1 CCCC(O)=O HMDB0000039 [1,1,0,0,0,0|0,0,1]=3 99 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|1,0,1]=4 100 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.1 CCOC(N)=O HMDB0031219 [1,1,0,0,0,0|1,0,1]=4 102 B5R0.1 CCOC(O)=O HMDB0031232 [1,1,0,0,0,0|1,0,1]=4 103 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|1,0,1]=4 104 B5R0.1 CNCC(O)=O HMDB0000271 [1,1,0,0,0,0|1,0,1]=4 105 B5R0.1 COCC(O)=O HMDB0041929 [1,1,0,0,0,0|1,0,1]=4 106 B5R0.1 NCCC(O)=O HMDB0000056 [1,1,0,0,0,0|1,0,0]=3 107 B5R0.1 NCCS(O)=O HMDB0000965 [1,1,0,0,0,0|2,0,0]=4 108 B5R0.1 OC(=O)CC=O HMDB0011111 [1,1,0,0,0,0|1,0,0]=3 109 B5R0.1 OC(=O)CCI HMDB0031252 [1,1,0,0,0,0|1,0,0]=3 110 B5R0.1 OCCC(O)=O HMDB0000700 [1,1,0,0,0,0|1,0,0]=3 111 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,1,0,0,0,0|0,0,2]=4 112 B5R0.3 CCC(=O)C=C HMDB0031607 [1,1,0,0,0,0|0,0,2]=4 113 B5R0.3 CCC(C)C=O HMDB0031526 [1,1,0,0,0,0|0,0,1]=3 114 B5R0.3 CCC(O)C=C HMDB0031605 [1,1,0,0,0,0|0,0,1]=3 115 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,1,0,0,0,0|0,0,1]=3 116 B5R0.3 OCC(O)C=O HMDB0001051 [1,1,0,0,0,0|1,0,0]=3 117 B7R0.2 CC(CO)CC(O)=O HMDB0002011 [0,2,0,0,0,0|1,0,1]=4 118 B7R0.2 CCC(C)CC(O)=O HMDB0033774 [0,2,0,0,0,0|0,0,2]=4 119 B7R0.2 CCC(O)CC(O)=O HMDB0000531 [0,2,0,0,0,0|0,0,2]=4 120 B7R0.2 CSC(C)CC(C)=O HMDB0032430 [0,2,0,0,0,0|1,0,1]=4 121 B7R0.2 OCC(O)CC(O)=O HMDB0000337 [0,2,0,0,0,0|1,0,1]=4 122 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,2,0,0,0,0|1,0,0]=3 123 B7R0.3 CCCCC(=O)CC HMDB0031482 [0,2,0,0,0,0|0,0,2]=4 124 B7R0.3 CCCCC(=O)OC HMDB0031207 [0,2,0,0,0,0|0,0,2]=4 125 B7R0.3 COC(=O)CCC=C HMDB0040328 [0,2,0,0,0,0|0,0,0]=2 126 B7R0.3 COC(=O)CCSC HMDB0034377 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.5 C/C=C\C(C)C(O)=O HMDB0031562 [0,2,0,0,0,0|0,0,2]=4 128 B7R0.5 CC(CC=C)C(O)=O HMDB0031158 [0,2,0,0,0,0|0,0,0]=2 129 B7R0.5 CCCC(C)C(O)=O HMDB0031580 [0,2,0,0,0,0|0,0,2]=4 130 B7R0.5 CCCC(O)C(O)=O HMDB0001863 [0,2,0,0,0,0|0,0,2]=4 131 B7R0.5 CCC[C@@H](N)C(O)=O HMDB0013716 [0,2,0,0,0,0|0,0,2]=4 132 B7R0.5 C[Se]CC(N)C(O)=O HMDB0031466 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.5 C[Se]C[C@H](N)C(O)=O HMDB0004113 [0,2,0,0,0,0|1,0,1]=4 134 B7R0.5 NC(CCS)C(O)=O HMDB0000742 [0,2,0,0,0,0|1,0,1]=4 135 B7R0.5 NC(CC[SeH])C(O)=O HMDB0004119 [0,2,0,0,0,0|1,0,1]=4 136 B7R0.5 NCC[C@H](N)C(O)=O HMDB0006284 [0,2,0,0,0,0|1,0,1]=4 137 B7R0.5 N[C@@H](CC=O)C(O)=O HMDB0012249 [0,2,0,0,0,0|1,0,0]=3 138 B7R0.5 N[C@@H](CCO)C(O)=O HMDB0000719 [0,2,0,0,0,0|1,0,1]=4 139 B7R0.5 N[C@H](CSS)C(O)=O HMDB0003585 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.5 OCCC(O)C(O)=O HMDB0000360 [0,2,0,0,0,0|1,0,1]=4 141 B7R0.7 CCCC(C)CC=O HMDB0032405 [0,2,0,0,0,0|0,0,2]=4 142 B7R0.4 C/C=C/C=C/C(O)=O HMDB0029581 [0,2,0,0,0,0|0,0,2]=4 143 B7R0.4 CC(=O)NCCC=O HMDB0012880 [0,2,0,0,0,0|0,0,1]=3 144 B7R0.4 CC(C)=CCOC=O HMDB0032490 [0,2,0,0,0,0|1,0,0]=3 145 B7R0.4 CCCCCC(C)=O HMDB0003671 [0,2,0,0,0,0|0,0,2]=4 146 B7R0.4 CCCCCC(O)=O HMDB0000535 [0,2,0,0,0,0|0,0,2]=4 147 B7R0.4 CCCCNC(C)=O HMDB0031651 [0,2,0,0,0,0|0,0,2]=4 148 B7R0.4 CCCCOC(C)=O HMDB0031325 [0,2,0,0,0,0|0,0,2]=4 149 B7R0.4 NCCCCC(N)=O HMDB0012176 [0,2,0,0,0,0|0,0,2]=4 150 B7R0.4 NCCCCC(O)=O HMDB0003355 [0,2,0,0,0,0|0,0,2]=4 151 B7R0.4 OC(=O)CCCC=O HMDB0012233 [0,2,0,0,0,0|0,0,1]=3 152 B7R0.6 CC(=C)CCC(C)=O HMDB0031551 [0,2,0,0,0,0|0,0,0]=2 153 B7R0.6 CC(=O)CCC(O)=O HMDB0000720 [0,2,0,0,0,0|0,0,1]=3 154 B7R0.6 CC(=O)NCC(O)=O HMDB0000532 [0,2,0,0,0,0|1,0,1]=4 155 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [0,2,0,0,0,0|0,0,2]=4 156 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [0,2,0,0,0,0|0,0,2]=4 157 B7R0.6 NC(=N)NCC(O)=O HMDB0000128 [0,2,0,0,0,0|2,0,0]=4 158 B7R0.6 OC(=O)CCC(O)=O HMDB0000254 [0,2,0,0,0,0|1,0,0]=3 159 B7R0.1 C/C=C\C/C=C/CO HMDB0040339 [0,2,0,0,0,0|0,0,2]=4 160 B7R0.1 CC/C=C\CCC=O HMDB0031483 [0,2,0,0,0,0|0,0,0]=2 161 B7R0.1 CC/C=C\CCCO HMDB0031405 [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 O=C/C=C/C=C\C=O HMDB0031180 [0,2,0,0,0,0|0,0,2]=4 165 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,1,0,0|1,0,1]=4 166 B5R1.1 O1C=CC=C1 HMDB0013785 [1,0,0,1,0,0|0,0,2]=4 167 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,1,0,0|0,1,1]=4 168 B5R1.1 S1C=CN=C1 HMDB0029713 [1,0,0,1,0,0|1,1,0]=4 169 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,1,0,1,0,0|0,0,2]=4 170 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,1,0,0|0,0,0]=2 171 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,1,0,0|1,0,0]=3 173 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,1,0,1,0,0|1,0,0]=3 174 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,1,0,1,0,0|1,0,1]=4 175 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,1,0,1,0,0|1,0,0]=3 176 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,1,0,1,0,0|1,0,0]=3 177 B7R1.3 O=C1CCCCC1 HMDB0003315 [0,1,0,1,0,0|0,0,2]=4 178 B7R1.3 O=C1CCCCN1 HMDB0011749 [0,1,0,1,0,0|0,0,2]=4 179 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,1,0,0|0,0,0]=2 180 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,1,0,0|1,0,1]=4 181 B7R1.4 NC1CCSC1=O HMDB0002287 [0,1,0,1,0,0|1,0,1]=4 182 B7R1.18 OC(=O)C1CCN1 HMDB0029615 [0,1,0,1,0,0|1,0,1]=4