0 B5R0.2 CC/C=C\C=O HMDB0031601 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.2 CC/C=C\CO HMDB0031604 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.2 CCCCC=O HMDB0031206 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.2 CCCCCC HMDB0029600 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.2 CCCCCO HMDB0013036 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.2 CCCCCS HMDB0032457 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.2 CCCSSC HMDB0031872 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.2 CCOCCO HMDB0031213 [0,0,0,0,0,0|2,1,0]=3 8 B5R0.2 CCSSCC HMDB0029572 [0,0,0,0,0,0|0,0,0]=0 9 B5R0.2 CSCCCO HMDB0031716 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.2 CSCCSC HMDB0031708 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.2 CSCSSC HMDB0031875 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.2 C[Se]S/C=C/C HMDB0030880 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.2 C[Se]SCC=C HMDB0030877 [0,0,0,0,0,0|2,0,2]=4 14 B5R0.2 NCCCCN HMDB0001414 [0,0,0,0,0,0|4,0,0]=4 15 B4R0.2 C/C=C/SO HMDB0031636 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 CCCC=O HMDB0003543 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 CCCCC HMDB0029603 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.2 CCCCN HMDB0031321 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.2 CCCCO HMDB0004327 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.2 CCCCS HMDB0031322 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.2 CCCSO HMDB0030299 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.2 CCNCC HMDB0041878 [1,0,0,0,0,0|1,0,0]=2 23 B4R0.2 CCOC=O HMDB0031229 [1,0,0,0,0,0|1,1,1]=4 24 B4R0.2 CCON=O HMDB0031239 [1,0,0,0,0,0|2,1,0]=4 25 B4R0.2 CCSCC HMDB0031666 [1,0,0,0,0,0|0,0,0]=1 26 B4R0.2 CSCC=C HMDB0031653 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.2 CSCC=O HMDB0031718 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 CSCCO HMDB0032425 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.2 CSCSC HMDB0031317 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.2 CSSSC HMDB0013780 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.2 CS[Se]SC HMDB0030876 [1,0,0,0,0,0|1,1,0]=3 32 B4R0.2 NCCCN HMDB0000002 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.2 SCCCS HMDB0031632 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.1 CCCC(=O)CC HMDB0000753 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,0,0,0,0|3,0,0]=4 37 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,0,0,0,0|1,1,0]=3 39 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,0,0,0,0|1,1,0]=3 40 B6R0.4 CCCCC(C)=O HMDB0005842 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.6 C/C=C\CCCO HMDB0031502 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.6 CC/C=C\CCO HMDB0030003 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.6 CCC/C=C/CO HMDB0030952 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.6 CCC=CCC=O HMDB0031497 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.6 CCCCCC=O HMDB0005994 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.6 CCCCCCC HMDB0031447 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.6 CCCCCCN HMDB0032323 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.6 CCCCCCO HMDB0012971 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.6 CCCCCSS HMDB0031160 [0,1,0,0,0,0|3,0,0]=4 51 B6R0.6 CCCSCCC HMDB0031431 [0,1,0,0,0,0|1,0,0]=2 52 B6R0.6 CCCSSSC HMDB0031871 [0,1,0,0,0,0|1,0,0]=2 53 B6R0.6 CNCCCCN HMDB0003661 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.6 CSCSCSC HMDB0032547 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.6 NCCCCCN HMDB0002322 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.6 NCCNCCN HMDB0031413 [0,1,0,0,0,0|3,0,0]=4 57 B6R0.6 OCCSCCO HMDB0042033 [0,1,0,0,0,0|2,0,0]=3 58 B6R1.1 C1CCCCC1 HMDB0029597 [0,0,0,1,0,0|2,0,0]=3 59 B6R1.1 C1COCCN1 HMDB0031581 [0,0,0,1,0,0|2,1,0]=4 60 B6R1.1 C1CSCCS1 HMDB0031474 [0,0,0,1,0,0|2,0,0]=3 61 B6R1.1 C1CSCSC1 HMDB0031473 [0,0,0,1,0,0|2,0,0]=3 62 B6R1.1 C1SSCSS1 HMDB0031185 [0,0,0,1,0,0|2,0,0]=3 63 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,1,0,0|2,0,1]=4 64 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,1,0,0|2,0,0]=3 65 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,1,0,0|2,0,0]=3 66 B6R1.2 CC1NCCS1 HMDB0031682 [0,0,0,1,0,0|2,0,0]=3 67 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,1,0,0|2,0,1]=4 68 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,1,0,0|2,0,1]=4 69 B3R0.1 CCC=O HMDB0003366 [2,0,0,0,0,0|1,0,1]=4 70 B3R0.1 CCCO HMDB0000820 [2,0,0,0,0,0|1,0,0]=3 71 B3R0.1 CCSC HMDB0031238 [2,0,0,0,0,0|0,0,0]=2 72 B3R0.1 COCCl HMDB0031332 [2,0,0,0,0,0|1,1,0]=4 73 B3R0.1 COOC HMDB0031430 [2,0,0,0,0,0|0,2,0]=4 74 B3R0.1 CSCS HMDB0032428 [2,0,0,0,0,0|1,0,0]=3 75 B3R0.1 CSSC HMDB0005879 [2,0,0,0,0,0|0,0,0]=2 76 B3R0.1 CS[Se]C HMDB0030879 [2,0,0,0,0,0|0,1,0]=3 77 B3R0.1 ClCCCl HMDB0029571 [2,0,0,0,0,0|2,0,0]=4 78 B3R0.1 NCCN HMDB0031225 [2,0,0,0,0,0|2,0,0]=4 79 B3R0.1 NCCO HMDB0000149 [2,0,0,0,0,0|2,0,0]=4 80 B3R0.1 NCCS HMDB0002991 [2,0,0,0,0,0|2,0,0]=4 81 B3R0.1 OCCO HMDB0032262 [2,0,0,0,0,0|2,0,0]=4 82 B3R0.1 SCCS HMDB0031707 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.1 CC(C)CCN HMDB0031659 [1,1,0,0,0,0|2,0,0]=4 84 B5R0.1 CC(C)CCO HMDB0006007 [1,1,0,0,0,0|2,0,0]=4 85 B5R0.1 CC(O)CCO HMDB0031320 [1,1,0,0,0,0|2,0,0]=4 86 B5R0.1 CCNC(C)=O HMDB0031215 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.1 CCOC(C)=O HMDB0031217 [1,1,0,0,0,0|0,1,1]=4 88 B5R0.1 CCSC(C)=O HMDB0031190 [1,1,0,0,0,0|0,0,1]=3 89 B5R0.3 CCC(=O)CO HMDB0031507 [1,1,0,0,0,0|2,0,0]=4 90 B5R0.3 CCC(=O)OC HMDB0030062 [1,1,0,0,0,0|1,1,0]=4 91 B5R0.3 CCC(=O)SC HMDB0031192 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.3 CCC(C)CN HMDB0032392 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.3 CCC(C)CO HMDB0031527 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,2,0,0,0,0|2,0,0]=4 95 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,2,0,0,0,0|1,1,0]=4 96 B7R0.3 CCCCC(=O)CC HMDB0031482 [0,2,0,0,0,0|2,0,0]=4 97 B7R0.3 CCCCC(C)CC HMDB0031583 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,2,0,0,0,0|1,1,0]=4 99 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,2,0,0,0,0|1,1,0]=4 100 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,2,0,0,0,0|1,1,0]=4 101 B7R0.7 CCCC(=O)CCC HMDB0004814 [0,2,0,0,0,0|2,0,0]=4 102 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,2,0,0,0,0|1,1,0]=4 103 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,2,0,0,0,0|1,1,0]=4 104 B7R0.7 CCOC(C)OCC HMDB0031644 [0,2,0,0,0,0|0,2,0]=4 105 B7R0.7 CCSC(C)CCO HMDB0032277 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.11 CCCC(C)(C)CC HMDB0031418 [0,2,0,0,0,0|2,0,0]=4 108 B7R0.4 CC(O)CCCCO HMDB0031490 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.4 CC/C=C\CC(C)O HMDB0041320 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.4 CCCCCC(C)=O HMDB0003671 [0,2,0,0,0,0|2,0,0]=4 111 B7R0.4 CCCCCC(C)O HMDB0033908 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.4 CCCCCC(C)S HMDB0032303 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.4 CCCNCC(C)C HMDB0031244 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.4 CSSCCC(C)C HMDB0032408 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.6 CC(C)SSC(C)C HMDB0029578 [0,2,0,0,0,0|0,0,0]=2 116 B7R0.1 CC/C=C\CCC=O HMDB0031483 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.1 CC/C=C\CCCO HMDB0031405 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.1 CCCCCCC=C HMDB0032449 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.1 CCCCCCC=O HMDB0031475 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.1 CCCCCCCC HMDB0001485 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.1 CCCCCCCO HMDB0031479 [0,2,0,0,0,0|2,0,0]=4 122 B7R0.1 CCCCCCCS HMDB0032304 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.1 CCCCCCOC HMDB0032407 [0,2,0,0,0,0|2,0,0]=4 124 B7R0.1 CCCCCSSC HMDB0031161 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.1 CCCCOCCO HMDB0031327 [0,2,0,0,0,0|1,1,0]=4 126 B7R0.1 CCCCSSCC HMDB0032180 [0,2,0,0,0,0|0,0,0]=2 127 B7R0.1 CCCSSCCC HMDB0031472 [0,2,0,0,0,0|0,0,0]=2 128 B7R0.1 SCCCCCCS HMDB0031709 [0,2,0,0,0,0|2,0,0]=4 129 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,1,0,0|1,0,1]=4 130 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,1,0,0|1,0,0]=3 131 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,1,0,0|0,1,0]=3 132 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,1,0,0|1,1,0]=4 133 B7R1.2 CC1SSC(C)S1 HMDB0031470 [0,1,0,1,0,0|0,0,0]=2 134 B7R1.3 CC1CCCCN1 HMDB0032416 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.3 NC1CCCCC1 HMDB0031404 [0,1,0,1,0,0|2,0,0]=4 136 B7R1.3 O=C1CCCCC1 HMDB0003315 [0,1,0,1,0,0|2,0,0]=4 137 B7R1.3 O=C1CCCCN1 HMDB0011749 [0,1,0,1,0,0|2,0,0]=4 138 B7R1.4 NC1CCSC1=O HMDB0002287 [0,1,0,1,0,0|2,0,0]=4 139 B7R1.24 C1SCSSCS1 HMDB0031719 [0,1,0,1,0,0|1,0,0]=3 140 B7R1.24 C1SSCSSS1 HMDB0031258 [0,1,0,1,0,0|2,0,0]=4