0 B4R1.2 CC1CO1 HMDB0031558 [0,0,0,0,0,0|0,0,0]=0 1 B4R1.2 CC1CO1 HMDB0032263 [0,0,0,0,0,0|0,0,0]=0 2 B3R0.1 C(=O)CCl HMDB0013860 [0,0,1,0,0,0|1,0,2]=4 3 B3R0.1 C/C=N/O HMDB0003656 [0,0,1,0,0,0|1,0,1]=3 4 B3R0.1 CCC=O HMDB0003366 [0,0,1,0,0,0|0,0,2]=3 5 B3R0.1 CCCO HMDB0000820 [0,0,1,0,0,0|0,0,0]=1 6 B3R0.1 CCSC HMDB0031238 [0,0,1,0,0,0|0,1,0]=2 7 B3R0.1 CNC=O HMDB0001122 [0,0,1,0,0,0|1,0,2]=4 8 B3R0.1 COCCl HMDB0031332 [0,0,1,0,0,0|1,0,0]=2 9 B3R0.1 COOC HMDB0031430 [0,0,1,0,0,0|1,0,0]=2 10 B3R0.1 CSCS HMDB0032428 [0,0,1,0,0,0|1,1,0]=3 11 B3R0.1 CSSC HMDB0005879 [0,0,1,0,0,0|1,1,0]=3 12 B3R0.1 CS[Se]C HMDB0030879 [0,0,1,0,0,0|1,1,0]=3 13 B3R0.1 ClCCCl HMDB0029571 [0,0,1,0,0,0|2,0,0]=3 14 B3R0.1 NCCN HMDB0031225 [0,0,1,0,0,0|2,0,0]=3 15 B3R0.1 NCCO HMDB0000149 [0,0,1,0,0,0|1,0,0]=2 16 B3R0.1 NCCS HMDB0002991 [0,0,1,0,0,0|1,1,0]=3 17 B3R0.1 OCC=C HMDB0031652 [0,0,1,0,0,0|0,0,2]=3 18 B3R0.1 OCC=O HMDB0003344 [0,0,1,0,0,0|1,0,1]=3 19 B3R0.1 OCCO HMDB0032262 [0,0,1,0,0,0|1,0,0]=2 20 B3R0.1 OSC#N HMDB0012974 [0,0,1,0,0,0|2,0,1]=4 21 B3R0.1 SCC=C HMDB0031635 [0,0,1,0,0,0|0,1,2]=4 22 B3R0.1 SCCS HMDB0031707 [0,0,1,0,0,0|1,1,0]=3 23 B3R0.1 [O-]ON=O HMDB0002179 [0,0,1,0,0,0|3,0,0]=4 24 B3R0.2 CC(C)=O HMDB0001659 [0,0,1,0,0,0|0,0,2]=3 25 B3R0.2 CC(C)O HMDB0000863 [0,0,1,0,0,0|0,0,0]=1 26 B3R0.2 CC(C)S HMDB0031634 [0,0,1,0,0,0|0,1,0]=2 27 B3R0.2 CC(N)=O HMDB0031645 [0,0,1,0,0,0|1,0,2]=4 28 B3R0.2 CC(O)=O HMDB0000042 [0,0,1,0,0,0|1,0,1]=3 29 B3R0.2 CC(S)=O HMDB0031188 [0,0,1,0,0,0|1,0,2]=4 30 B3R0.2 CC(S)S HMDB0032253 [0,0,1,0,0,0|1,1,0]=3 31 B3R0.2 C[As](C)O HMDB0012216 [0,0,1,0,0,0|1,0,0]=2 32 B3R0.2 C[As](O)O HMDB0012259 [0,0,1,0,0,0|2,0,0]=3 33 B3R0.2 C[S+](C)C HMDB0012295 [0,0,1,0,0,0|2,0,0]=3 34 B3R0.2 C[Se+](C)C HMDB0042052 [0,0,1,0,0,0|2,0,0]=3 35 B3R0.2 ClC(Cl)Cl HMDB0029596 [0,0,1,0,0,0|3,0,0]=4 36 B3R0.2 NC(O)=O HMDB0003551 [0,0,1,0,0,0|2,0,1]=4 37 B3R0.2 OC(O)=O HMDB0003538 [0,0,1,0,0,0|2,0,1]=4 38 B3R0.2 OC([O-])=O HMDB0000595 [0,0,1,0,0,0|2,0,1]=4 39 B3R0.2 OS([O-])=O HMDB0001033 [0,0,1,0,0,0|3,0,0]=4 40 B2R0.1 CC=O HMDB0000990 [1,0,1,0,0,0|0,0,2]=4 41 B2R0.1 CCC HMDB0031630 [1,0,1,0,0,0|0,0,0]=2 42 B2R0.1 CCN HMDB0013231 [1,0,1,0,0,0|1,0,0]=3 43 B2R0.1 CNC HMDB0000087 [1,0,1,0,0,0|1,0,0]=3 44 B2R0.1 CSC HMDB0002303 [1,0,1,0,0,0|0,1,0]=3 45 B2R0.1 ClCCl HMDB0031548 [1,0,1,0,0,0|2,0,0]=4 46 B4R0.1 CC(=O)CN HMDB0002134 [0,1,1,0,0,0|1,0,1]=4 47 B4R0.1 CC(=O)CO HMDB0006961 [0,1,1,0,0,0|0,0,1]=3 48 B4R0.1 CC(=O)CS HMDB0030025 [0,1,1,0,0,0|0,1,1]=4 49 B4R0.1 CC(=O)OO HMDB0031608 [0,1,1,0,0,0|1,0,1]=4 50 B4R0.1 CC(C)C=O HMDB0031243 [0,1,1,0,0,0|0,0,2]=4 51 B4R0.1 CC(C)CO HMDB0006006 [0,1,1,0,0,0|0,0,0]=2 52 B4R0.1 CC(C)CS HMDB0031245 [0,1,1,0,0,0|0,1,0]=3 53 B4R0.1 CC(Cl)CO HMDB0031335 [0,1,1,0,0,0|0,0,0]=2 54 B4R0.1 CC(N)CN HMDB0013136 [0,1,1,0,0,0|1,0,0]=3 55 B4R0.1 CC(O)CN HMDB0012136 [0,1,1,0,0,0|1,0,0]=3 56 B4R0.1 CC(S)CS HMDB0031631 [0,1,1,0,0,0|0,1,0]=3 57 B4R0.1 CCC(C)=O HMDB0000474 [0,1,1,0,0,0|1,0,0]=3 58 B4R0.1 CCC(C)N HMDB0032179 [0,1,1,0,0,0|1,0,0]=3 59 B4R0.1 CCC(C)O HMDB0011469 [0,1,1,0,0,0|0,0,0]=2 60 B4R0.1 COC(C)=O HMDB0031523 [0,1,1,0,0,0|0,0,1]=3 61 B4R0.1 CSC(C)=O HMDB0031189 [0,1,1,0,0,0|0,1,1]=4 62 B4R0.1 C[C@@H](O)C=O HMDB0006458 [0,1,1,0,0,0|0,0,2]=4 63 B4R0.1 C[C@H](O)C=O HMDB0003052 [0,1,1,0,0,0|0,0,2]=4 64 B4R0.1 C[C@H](O)CO HMDB0006213 [0,1,1,0,0,0|0,0,0]=2 65 B4R0.1 NCC(O)=O HMDB0000123 [0,1,1,0,0,0|1,0,1]=4 66 B4R0.1 OC(=O)CCl HMDB0031331 [0,1,1,0,0,0|1,0,1]=4 67 B4R0.1 OCC(O)=O HMDB0000115 [0,1,1,0,0,0|1,0,1]=4 68 B4R0.2 C/C=C/SO HMDB0031636 [0,1,1,0,0,0|0,0,2]=4 69 B4R0.2 CCCC=O HMDB0003543 [0,1,1,0,0,0|0,0,1]=3 70 B4R0.2 CCCCC HMDB0029603 [0,1,1,0,0,0|1,0,0]=3 71 B4R0.2 CCCCN HMDB0031321 [0,1,1,0,0,0|1,0,0]=3 72 B4R0.2 CCCCO HMDB0004327 [0,1,1,0,0,0|0,0,0]=2 73 B4R0.2 CCCCS HMDB0031322 [0,1,1,0,0,0|0,1,0]=3 74 B4R0.2 CCCSO HMDB0030299 [0,1,1,0,0,0|0,0,0]=2 75 B4R0.2 CCNCC HMDB0041878 [0,1,1,0,0,0|1,0,0]=3 76 B4R0.2 CCOC=O HMDB0031229 [0,1,1,0,0,0|0,0,1]=3 77 B4R0.2 CCON=O HMDB0031239 [0,1,1,0,0,0|1,0,0]=3 78 B4R0.2 CCSCC HMDB0031666 [0,1,1,0,0,0|0,1,0]=3 79 B4R0.2 CSCC=C HMDB0031653 [0,1,1,0,0,0|0,1,1]=4 80 B4R0.2 CSCC=O HMDB0031718 [0,1,1,0,0,0|0,0,2]=4 81 B4R0.2 CSCCO HMDB0032425 [0,1,1,0,0,0|0,0,0]=2 82 B4R0.2 CSCSC HMDB0031317 [0,1,1,0,0,0|0,1,0]=3 83 B4R0.2 CSSSC HMDB0013780 [0,1,1,0,0,0|1,1,0]=4 84 B4R0.2 CS[Se]SC HMDB0030876 [0,1,1,0,0,0|1,1,0]=4 85 B4R0.2 C[Se]CC=C HMDB0030878 [0,1,1,0,0,0|0,1,1]=4 86 B4R0.2 NCCC#N HMDB0004101 [0,1,1,0,0,0|1,0,1]=4 87 B4R0.2 NCCC=O HMDB0001106 [0,1,1,0,0,0|0,0,2]=4 88 B4R0.2 NCCCN HMDB0000002 [0,1,1,0,0,0|1,0,0]=3 89 B4R0.2 OCCC=C HMDB0031324 [0,1,1,0,0,0|0,0,1]=3 90 B4R0.2 OCCC=O HMDB0003453 [0,1,1,0,0,0|0,0,1]=3 91 B4R0.2 SCCCS HMDB0031632 [0,1,1,0,0,0|0,1,0]=3 92 B4R0.3 CC(C)(C)O HMDB0031456 [0,1,1,0,0,0|0,0,0]=2 93 B4R0.3 CS(C)(=O)=O HMDB0004983 [0,1,1,0,0,0|1,0,1]=4 94 B4R0.3 C[As](C)([O-])=O HMDB0011625 [0,1,1,0,0,0|1,0,1]=4 95 B4R0.3 C[As](O)(O)=O HMDB0012258 [0,1,1,0,0,0|2,0,0]=4 96 B4R0.3 C[N+](C)(C)[O-] HMDB0000925 [0,1,1,0,0,0|1,0,1]=4 97 B6R1.2 CC1=CC=CO1 HMDB0013749 [0,0,0,0,0,2|0,0,2]=4 98 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,0,0,2|0,1,1]=4 99 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,0,0,2|1,0,0]=3 100 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,0,0,2|1,0,0]=3 101 B6R1.2 CC1NCCS1 HMDB0031682 [0,0,0,0,0,2|0,1,0]=3 102 B6R1.2 O=C1CCCO1 HMDB0000549 [0,0,0,0,0,2|1,0,1]=4 103 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,0,0,2|1,0,1]=4 104 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,0,0,2|1,0,1]=4