0 B4R0.2 C/C=C/SO HMDB0031636 [0,0,0,0,0,0|2,1,1]=4 1 B4R0.2 CCCC=O HMDB0003543 [0,0,0,0,0,0|1,1,1]=3 2 B4R0.2 CCCCC HMDB0029603 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.2 CCCCN HMDB0031321 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.2 CCCCO HMDB0004327 [0,0,0,0,0,0|1,1,1]=3 5 B4R0.2 CCCCS HMDB0031322 [0,0,0,0,0,0|1,0,2]=3 6 B4R0.2 CCCSO HMDB0030299 [0,0,0,0,0,0|2,1,0]=3 7 B4R0.2 CCNCC HMDB0041878 [0,0,0,0,0,0|1,0,2]=3 8 B4R0.2 CCOC=O HMDB0031229 [0,0,0,0,0,0|1,1,1]=3 9 B4R0.2 CCON=O HMDB0031239 [0,0,0,0,0,0|2,1,0]=3 10 B4R0.2 CCSCC HMDB0031666 [0,0,0,0,0,0|2,0,1]=3 11 B4R0.2 CSCC=C HMDB0031653 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.2 CSCC=O HMDB0031718 [0,0,0,0,0,0|2,1,1]=4 13 B4R0.2 CSCCO HMDB0032425 [0,0,0,0,0,0|2,1,1]=4 14 B4R0.2 CSCSC HMDB0031317 [0,0,0,0,0,0|4,0,0]=4 15 B4R0.2 CSSSC HMDB0013780 [0,0,0,0,0,0|4,0,0]=4 16 B4R0.2 CS[Se]SC HMDB0030876 [0,0,0,0,0,0|4,0,0]=4 17 B4R0.2 C[Se]CC=C HMDB0030878 [0,0,0,0,0,0|3,0,1]=4 18 B4R0.2 ClC/C=C/Cl HMDB0013592 [0,0,0,0,0,0|3,0,1]=4 19 B4R0.2 NCCC#N HMDB0004101 [0,0,0,0,0,0|3,0,1]=4 20 B4R0.2 NCCC=O HMDB0001106 [0,0,0,0,0,0|2,1,1]=4 21 B4R0.2 NCCCN HMDB0000002 [0,0,0,0,0,0|3,0,1]=4 22 B4R0.2 OCCC=C HMDB0031324 [0,0,0,0,0,0|3,0,1]=4 23 B4R0.2 OCCC=O HMDB0003453 [0,0,0,0,0,0|2,1,1]=4 24 B4R0.2 SCCCS HMDB0031632 [0,0,0,0,0,0|2,0,2]=4 25 B3R0.1 C(=O)CCl HMDB0013860 [1,0,0,0,0,0|1,1,1]=4 26 B3R0.1 C/C=N/O HMDB0003656 [1,0,0,0,0,0|0,1,1]=3 27 B3R0.1 CCC=O HMDB0003366 [1,0,0,0,0,0|0,1,1]=3 28 B3R0.1 CCCO HMDB0000820 [1,0,0,0,0,0|0,1,1]=3 29 B3R0.1 CCSC HMDB0031238 [1,0,0,0,0,0|1,0,1]=3 30 B3R0.1 CNC=O HMDB0001122 [1,0,0,0,0,0|0,1,2]=4 31 B3R0.1 COCCl HMDB0031332 [1,0,0,0,0,0|2,0,1]=4 32 B3R0.1 COOC HMDB0031430 [1,0,0,0,0,0|2,0,1]=4 33 B3R0.1 CSCS HMDB0032428 [1,0,0,0,0,0|1,0,2]=4 34 B3R0.1 CSSC HMDB0005879 [1,0,0,0,0,0|2,0,1]=4 35 B3R0.1 CS[Se]C HMDB0030879 [1,0,0,0,0,0|2,0,1]=4 36 B3R0.1 ClCCCl HMDB0029571 [1,0,0,0,0,0|2,0,1]=4 37 B3R0.1 NCCN HMDB0031225 [1,0,0,0,0,0|2,0,1]=4 38 B3R0.1 NCCO HMDB0000149 [1,0,0,0,0,0|1,1,1]=4 39 B3R0.1 NCCS HMDB0002991 [1,0,0,0,0,0|1,0,2]=4 40 B3R0.1 OCC=C HMDB0031652 [1,0,0,0,0,0|2,0,1]=4 41 B3R0.1 OCC=O HMDB0003344 [1,0,0,0,0,0|1,1,1]=4 42 B3R0.1 OCCO HMDB0032262 [1,0,0,0,0,0|1,1,1]=4 43 B3R0.1 SCC=C HMDB0031635 [1,0,0,0,0,0|2,0,1]=4 44 B3R0.1 SCCS HMDB0031707 [1,0,0,0,0,0|1,0,2]=4 45 B3R0.1 [O-]ON=O HMDB0002179 [1,0,0,0,0,0|2,1,0]=4 46 B5R0.1 CC(C)CCN HMDB0031659 [0,1,0,0,0,0|2,0,1]=4 47 B5R0.1 CC(C)CCO HMDB0006007 [0,1,0,0,0,0|1,1,1]=4 48 B5R0.1 CC(O)CCO HMDB0031320 [0,1,0,0,0,0|1,1,1]=4 49 B5R0.1 CCCC(O)=O HMDB0000039 [0,1,0,0,0,0|1,1,1]=4 50 B5R0.1 CCNC(C)=O HMDB0031215 [0,1,0,0,0,0|0,1,2]=4 51 B5R0.1 CCOC(C)=O HMDB0031217 [0,1,0,0,0,0|1,1,1]=4 52 B5R0.1 CCOC(N)=O HMDB0031219 [0,1,0,0,0,0|1,1,1]=4 53 B5R0.1 CCOC(O)=O HMDB0031232 [0,1,0,0,0,0|1,1,1]=4 54 B5R0.1 CCSC(C)=O HMDB0031190 [0,1,0,0,0,0|1,1,1]=4 55 B5R0.2 C=CCN=C=S HMDB0005843 [0,1,0,0,0,0|0,0,1]=2 56 B5R0.2 CC/C=C\C=O HMDB0031601 [0,1,0,0,0,0|1,1,1]=4 57 B5R0.2 CC/C=C\CO HMDB0031604 [0,1,0,0,0,0|1,1,1]=4 58 B5R0.2 CCCCC=O HMDB0031206 [0,1,0,0,0,0|1,1,1]=4 59 B5R0.2 CCCCCC HMDB0029600 [0,1,0,0,0,0|2,0,1]=4 60 B5R0.2 CCCCCO HMDB0013036 [0,1,0,0,0,0|1,1,1]=4 61 B5R0.2 CCCCCS HMDB0032457 [0,1,0,0,0,0|1,0,2]=4 62 B5R0.2 CCCSSC HMDB0031872 [0,1,0,0,0,0|2,0,1]=4 63 B5R0.2 CCOCCO HMDB0031213 [0,1,0,0,0,0|1,1,1]=4 64 B5R0.2 CCSSCC HMDB0029572 [0,1,0,0,0,0|2,0,1]=4 65 B5R0.2 CSCCC=O HMDB0031857 [0,1,0,0,0,0|1,1,1]=4 66 B5R0.2 CSCCCO HMDB0031716 [0,1,0,0,0,0|1,1,1]=4 67 B5R0.2 CSCCSC HMDB0031708 [0,1,0,0,0,0|3,0,0]=4 68 B5R0.2 CSCSSC HMDB0031875 [0,1,0,0,0,0|3,0,0]=4 69 B5R0.2 NCCCC=O HMDB0001080 [0,1,0,0,0,0|1,1,1]=4 70 B5R0.2 NCCCCN HMDB0001414 [0,1,0,0,0,0|2,0,1]=4 71 B5R0.3 CCC(=O)C=C HMDB0031607 [0,1,0,0,0,0|2,0,1]=4 72 B5R0.3 CCC(=O)CO HMDB0031507 [0,1,0,0,0,0|1,1,1]=4 73 B5R0.3 CCC(=O)OC HMDB0030062 [0,1,0,0,0,0|3,0,0]=4 74 B5R0.3 CCC(=O)SC HMDB0031192 [0,1,0,0,0,0|3,0,0]=4 75 B5R0.3 CCC(C)C=O HMDB0031526 [0,1,0,0,0,0|1,1,1]=4 76 B5R0.3 CCC(C)CN HMDB0032392 [0,1,0,0,0,0|2,0,1]=4 77 B5R0.3 CCC(C)CO HMDB0031527 [0,1,0,0,0,0|1,1,1]=4 78 B5R0.3 CCC(O)C=C HMDB0031605 [0,1,0,0,0,0|2,0,1]=4 79 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,1,0,0,0,0|1,1,1]=4 80 B5R1.1 C1CC=NC1 HMDB0012497 [0,0,0,1,0,0|1,0,1]=3 81 B5R1.1 C1CCNC1 HMDB0031641 [0,0,0,1,0,0|1,0,2]=4 82 B5R1.1 C1CCOC1 HMDB0000246 [0,0,0,1,0,0|1,1,1]=4 83 B2R0.1 CC=O HMDB0000990 [2,0,0,0,0,0|0,1,1]=4 84 B2R0.1 CCC HMDB0031630 [2,0,0,0,0,0|0,0,1]=3 85 B2R0.1 CCN HMDB0013231 [2,0,0,0,0,0|0,0,1]=3 86 B2R0.1 CNC HMDB0000087 [2,0,0,0,0,0|0,0,2]=4 87 B2R0.1 CSC HMDB0002303 [2,0,0,0,0,0|1,0,1]=4 88 B2R0.1 ClCCl HMDB0031548 [2,0,0,0,0,0|2,0,0]=4 89 B2R0.1 O=C=O HMDB0001967 [2,0,0,0,0,0|1,1,0]=4 90 B2R0.1 [O-]N=O HMDB0002786 [2,0,0,0,0,0|1,1,0]=4 91 B4R0.1 CC(C)C=O HMDB0031243 [1,1,0,0,0,0|0,1,1]=4 92 B4R0.1 CC(C)CO HMDB0006006 [1,1,0,0,0,0|0,1,1]=4 93 B4R0.1 CC(C)CS HMDB0031245 [1,1,0,0,0,0|0,0,2]=4 94 B4R0.1 CC(Cl)CO HMDB0031335 [1,1,0,0,0,0|0,1,1]=4 95 B4R0.1 CC(N)CN HMDB0013136 [1,1,0,0,0,0|1,0,1]=4 96 B4R0.1 CC(O)CN HMDB0012136 [1,1,0,0,0,0|1,0,1]=4 97 B4R0.1 CC(S)CS HMDB0031631 [1,1,0,0,0,0|0,0,2]=4 98 B4R0.1 CCC(C)=O HMDB0000474 [1,1,0,0,0,0|0,1,1]=4 99 B4R0.1 CCC(C)N HMDB0032179 [1,1,0,0,0,0|1,0,1]=4 100 B4R0.1 CCC(C)O HMDB0011469 [1,1,0,0,0,0|0,1,1]=4 101 B4R0.1 CN(C)N=O HMDB0031419 [1,1,0,0,0,0|1,1,0]=4 102 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,1,0,0,0,0|0,1,1]=4 103 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,1,0,0,0,0|0,1,1]=4 104 B4R0.1 C[C@H](O)CO HMDB0006213 [1,1,0,0,0,0|0,1,1]=4 105 B6R0.4 CC(C)CN=C=S HMDB0032345 [0,2,0,0,0,0|0,0,0]=2 106 B6R0.6 CCCCN=C=S HMDB0031328 [0,2,0,0,0,0|0,0,0]=2 107 B4R1.2 CC1CO1 HMDB0031558 [1,0,0,1,0,0|0,1,1]=4 108 B4R1.2 CC1CO1 HMDB0032263 [1,0,0,1,0,0|0,1,1]=4 109 B6R1.2 CC1=NCCS1 HMDB0029555 [0,1,0,1,0,0|0,0,2]=4