0 B4R0.2 C/C=C/SO HMDB0031636 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.2 C=CCC#N HMDB0031323 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.2 CCCC=O HMDB0003543 [0,0,0,0,0,0|3,0,0]=3 3 B4R0.2 CCCCC HMDB0029603 [0,0,0,0,0,0|2,0,0]=2 4 B4R0.2 CCCCN HMDB0031321 [0,0,0,0,0,0|3,0,0]=3 5 B4R0.2 CCCCO HMDB0004327 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.2 CCCCS HMDB0031322 [0,0,0,0,0,0|3,0,0]=3 7 B4R0.2 CCCSO HMDB0030299 [0,0,0,0,0,0|2,0,0]=2 8 B4R0.2 CCNCC HMDB0041878 [0,0,0,0,0,0|3,0,0]=3 9 B4R0.2 CCOC=O HMDB0031229 [0,0,0,0,0,0|4,0,0]=4 10 B4R0.2 CCON=O HMDB0031239 [0,0,0,0,0,0|4,0,0]=4 11 B4R0.2 CCSCC HMDB0031666 [0,0,0,0,0,0|3,0,0]=3 12 B4R0.2 CSCC=C HMDB0031653 [0,0,0,0,0,0|1,0,1]=2 13 B4R0.2 CSCC=O HMDB0031718 [0,0,0,0,0,0|2,0,0]=2 14 B4R0.2 CSCCO HMDB0032425 [0,0,0,0,0,0|2,0,0]=2 15 B4R0.2 CSCSC HMDB0031317 [0,0,0,0,0,0|0,0,0]=0 16 B4R0.2 CSSSC HMDB0013780 [0,0,0,0,0,0|1,0,0]=1 17 B4R0.2 CS[Se]SC HMDB0030876 [0,0,0,0,0,0|1,0,0]=1 18 B4R0.2 C[Se]CC=C HMDB0030878 [0,0,0,0,0,0|1,1,1]=3 19 B4R0.2 NCCC#N HMDB0004101 [0,0,0,0,0,0|4,0,0]=4 20 B4R0.2 NCCC=O HMDB0001106 [0,0,0,0,0,0|4,0,0]=4 21 B4R0.2 NCCCN HMDB0000002 [0,0,0,0,0,0|4,0,0]=4 22 B4R0.2 O=CCC#C HMDB0006853 [0,0,0,0,0,0|3,0,1]=4 23 B4R0.2 O=CCC=O HMDB0006112 [0,0,0,0,0,0|4,0,0]=4 24 B4R0.2 OCCC=C HMDB0031324 [0,0,0,0,0,0|3,0,1]=4 25 B4R0.2 OCCC=O HMDB0003453 [0,0,0,0,0,0|4,0,0]=4 26 B4R0.2 SCCCS HMDB0031632 [0,0,0,0,0,0|4,0,0]=4 27 B3R0.1 C(=O)CCl HMDB0013860 [1,0,0,0,0,0|3,0,0]=4 28 B3R0.1 C/C=N/O HMDB0003656 [1,0,0,0,0,0|2,0,1]=4 29 B3R0.1 CCC=O HMDB0003366 [1,0,0,0,0,0|2,0,0]=3 30 B3R0.1 CCCO HMDB0000820 [1,0,0,0,0,0|1,1,0]=3 31 B3R0.1 CCSC HMDB0031238 [1,0,0,0,0,0|0,0,0]=1 32 B3R0.1 CNC=O HMDB0001122 [1,0,0,0,0,0|1,1,1]=4 33 B3R0.1 COCCl HMDB0031332 [1,0,0,0,0,0|1,1,0]=3 34 B3R0.1 COOC HMDB0031430 [1,0,0,0,0,0|0,2,0]=3 35 B3R0.1 CSCS HMDB0032428 [1,0,0,0,0,0|0,0,0]=1 36 B3R0.1 CSSC HMDB0005879 [1,0,0,0,0,0|0,0,0]=1 37 B3R0.1 CS[Se]C HMDB0030879 [1,0,0,0,0,0|0,1,0]=2 38 B3R0.1 ClCCCl HMDB0029571 [1,0,0,0,0,0|3,0,0]=4 39 B3R0.1 NCCN HMDB0031225 [1,0,0,0,0,0|3,0,0]=4 40 B3R0.1 NCCO HMDB0000149 [1,0,0,0,0,0|2,1,0]=4 41 B3R0.1 NCCS HMDB0002991 [1,0,0,0,0,0|2,0,0]=3 42 B3R0.1 OCC=C HMDB0031652 [1,0,0,0,0,0|1,1,1]=4 43 B3R0.1 OCC=O HMDB0003344 [1,0,0,0,0,0|2,1,0]=4 44 B3R0.1 OCCO HMDB0032262 [1,0,0,0,0,0|2,1,0]=4 45 B3R0.1 OSC#N HMDB0012974 [1,0,0,0,0,0|2,0,1]=4 46 B3R0.1 SCC=C HMDB0031635 [1,0,0,0,0,0|1,0,1]=3 47 B3R0.1 SCCS HMDB0031707 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.1 C/C=C/C(C)=O HMDB0001184 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.1 CC(=C)CCO HMDB0030126 [0,1,0,0,0,0|3,0,0]=4 50 B5R0.1 CC(=O)CC=C HMDB0031606 [0,1,0,0,0,0|2,0,1]=4 51 B5R0.1 CC(C)CCN HMDB0031659 [0,1,0,0,0,0|3,0,0]=4 52 B5R0.1 CC(C)CCO HMDB0006007 [0,1,0,0,0,0|3,0,0]=4 53 B5R0.1 CC(O)CCO HMDB0031320 [0,1,0,0,0,0|3,0,0]=4 54 B5R0.1 CCCC(O)=O HMDB0000039 [0,1,0,0,0,0|3,0,0]=4 55 B5R0.1 CCNC(C)=O HMDB0031215 [0,1,0,0,0,0|3,0,0]=4 56 B5R0.1 CCOC(C)=O HMDB0031217 [0,1,0,0,0,0|3,0,0]=4 57 B5R0.1 CCSC(C)=O HMDB0031190 [0,1,0,0,0,0|3,0,0]=4 58 B5R0.1 CN(C)CCO HMDB0032231 [0,1,0,0,0,0|3,0,0]=4 59 B5R0.1 CNCC(O)=O HMDB0000271 [0,1,0,0,0,0|3,0,0]=4 60 B5R0.1 COCC(O)=O HMDB0041929 [0,1,0,0,0,0|2,1,0]=4 61 B5R0.2 C=CCSC#N HMDB0029755 [0,1,0,0,0,0|1,0,2]=4 62 B5R0.2 CC/C=C\CO HMDB0031604 [0,1,0,0,0,0|2,0,1]=4 63 B5R0.2 CCCCC=O HMDB0031206 [0,1,0,0,0,0|2,0,1]=4 64 B5R0.2 CCCCCC HMDB0029600 [0,1,0,0,0,0|2,0,0]=3 65 B5R0.2 CCCCCO HMDB0013036 [0,1,0,0,0,0|2,0,0]=3 66 B5R0.2 CCCCCS HMDB0032457 [0,1,0,0,0,0|2,0,0]=3 67 B5R0.2 CCCSSC HMDB0031872 [0,1,0,0,0,0|1,0,0]=2 68 B5R0.2 CCOCCO HMDB0031213 [0,1,0,0,0,0|2,1,0]=4 69 B5R0.2 CCSSCC HMDB0029572 [0,1,0,0,0,0|2,0,0]=3 70 B5R0.2 CSCCC=O HMDB0031857 [0,1,0,0,0,0|1,0,1]=3 71 B5R0.2 CSCCCO HMDB0031716 [0,1,0,0,0,0|1,0,0]=2 72 B5R0.2 CSCCSC HMDB0031708 [0,1,0,0,0,0|0,0,0]=1 73 B5R0.2 CSCSSC HMDB0031875 [0,1,0,0,0,0|0,0,0]=1 74 B5R0.2 C[Se]S/C=C/C HMDB0030880 [0,1,0,0,0,0|1,0,1]=3 75 B5R0.2 C[Se]SCC=C HMDB0030877 [0,1,0,0,0,0|1,0,1]=3 76 B5R0.2 NCCCC=O HMDB0001080 [0,1,0,0,0,0|3,0,0]=4 77 B5R0.2 NCCCCN HMDB0001414 [0,1,0,0,0,0|3,0,0]=4 78 B5R0.3 CCC(=O)OC HMDB0030062 [0,1,0,0,0,0|1,1,1]=4 79 B5R0.3 CCC(=O)SC HMDB0031192 [0,1,0,0,0,0|1,0,1]=3 80 B5R0.3 CCC(C)C=O HMDB0031526 [0,1,0,0,0,0|3,0,0]=4 81 B5R0.3 CCC(C)CN HMDB0032392 [0,1,0,0,0,0|3,0,0]=4 82 B5R0.3 CCC(C)CO HMDB0031527 [0,1,0,0,0,0|3,0,0]=4 83 B5R0.3 CCC(O)C=C HMDB0031605 [0,1,0,0,0,0|2,0,1]=4 84 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,1,0,0,0,0|3,0,0]=4 85 B5R0.3 CNC(=O)NC HMDB0029198 [0,1,0,0,0,0|2,0,1]=4 86 B5R0.3 COC(=O)OC HMDB0029580 [0,1,0,0,0,0|0,2,1]=4 87 B5R0.3 COC(C)OC HMDB0030061 [0,1,0,0,0,0|0,2,0]=3 88 B5R1.1 C1CC=NC1 HMDB0012497 [0,0,0,1,0,0|2,0,1]=4 89 B5R1.1 C1CCNC1 HMDB0031641 [0,0,0,1,0,0|2,0,0]=3 90 B5R1.1 C1CCOC1 HMDB0000246 [0,0,0,1,0,0|1,1,0]=3 91 B2R0.1 CC=O HMDB0000990 [2,0,0,0,0,0|0,1,1]=4 92 B2R0.1 CCC HMDB0031630 [2,0,0,0,0,0|0,0,0]=2 93 B2R0.1 CCN HMDB0013231 [2,0,0,0,0,0|1,0,0]=3 94 B2R0.1 CNC HMDB0000087 [2,0,0,0,0,0|1,0,0]=3 95 B2R0.1 CSC HMDB0002303 [2,0,0,0,0,0|0,0,0]=2 96 B2R0.1 ClCCl HMDB0031548 [2,0,0,0,0,0|2,0,0]=4 97 B4R0.1 CC(=O)CN HMDB0002134 [1,1,0,0,0,0|2,0,0]=4 98 B4R0.1 CC(=O)CO HMDB0006961 [1,1,0,0,0,0|1,1,0]=4 99 B4R0.1 CC(=O)CS HMDB0030025 [1,1,0,0,0,0|1,0,0]=3 100 B4R0.1 CC(C)C=O HMDB0031243 [1,1,0,0,0,0|2,0,0]=4 101 B4R0.1 CC(C)CO HMDB0006006 [1,1,0,0,0,0|1,1,0]=4 102 B4R0.1 CC(C)CS HMDB0031245 [1,1,0,0,0,0|1,0,0]=3 103 B4R0.1 CC(Cl)CO HMDB0031335 [1,1,0,0,0,0|1,1,0]=4 104 B4R0.1 CC(N)CN HMDB0013136 [1,1,0,0,0,0|2,0,0]=4 105 B4R0.1 CC(O)CN HMDB0012136 [1,1,0,0,0,0|2,0,0]=4 106 B4R0.1 CC(S)CS HMDB0031631 [1,1,0,0,0,0|1,0,0]=3 107 B4R0.1 CCC(C)=O HMDB0000474 [1,1,0,0,0,0|1,0,0]=3 108 B4R0.1 CCC(C)N HMDB0032179 [1,1,0,0,0,0|1,0,0]=3 109 B4R0.1 CCC(C)O HMDB0011469 [1,1,0,0,0,0|1,0,0]=3 110 B4R0.1 COC(C)=O HMDB0031523 [1,1,0,0,0,0|0,1,1]=4 111 B4R0.1 CSC(C)=O HMDB0031189 [1,1,0,0,0,0|0,0,1]=3 112 B4R0.1 C[C@@H](O)C=O HMDB0006458 [1,1,0,0,0,0|2,0,0]=4 113 B4R0.1 C[C@H](O)C=O HMDB0003052 [1,1,0,0,0,0|2,0,0]=4 114 B4R0.1 C[C@H](O)CO HMDB0006213 [1,1,0,0,0,0|1,1,0]=4 115 B6R0.1 CCCC(=O)CC HMDB0000753 [0,2,0,0,0,0|2,0,0]=4 116 B6R0.1 CCCC(=O)OC HMDB0033890 [0,2,0,0,0,0|1,1,0]=4 117 B6R0.1 CCCC(=O)SC HMDB0031191 [0,2,0,0,0,0|1,0,0]=3 118 B6R0.1 CCCC(C)C=O HMDB0031578 [0,2,0,0,0,0|2,0,0]=4 119 B6R0.1 CCCC(O)CC HMDB0031493 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.1 CCOC(C)CC HMDB0031326 [0,2,0,0,0,0|1,1,0]=4 121 B6R0.1 COC(=O)CSC HMDB0035646 [0,2,0,0,0,0|0,1,0]=3 122 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,2,0,0,0,0|1,0,0]=3 123 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,2,0,0,0,0|2,0,0]=4 124 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,2,0,0,0,0|2,0,0]=4 125 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,2,0,0,0,0|2,0,0]=4 126 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,2,0,0,0,0|2,0,0]=4 127 B6R0.4 CCCCC(C)=O HMDB0005842 [0,2,0,0,0,0|2,0,0]=4 128 B6R0.4 CSCCC(C)=O HMDB0031316 [0,2,0,0,0,0|1,0,0]=3 129 B6R0.4 CSCCC(O)=O HMDB0001527 [0,2,0,0,0,0|1,0,1]=4 130 B6R0.5 CCC[N+](C)(C)C HMDB0006509 [0,2,0,0,0,0|2,0,0]=4 131 B6R0.6 C/C=C\CCCO HMDB0031502 [0,2,0,0,0,0|2,0,0]=4 132 B6R0.6 CCC/C=C/CO HMDB0030952 [0,2,0,0,0,0|2,0,0]=4 133 B6R0.6 CCCCCC=O HMDB0005994 [0,2,0,0,0,0|2,0,0]=4 134 B6R0.6 CCCCCCC HMDB0031447 [0,2,0,0,0,0|2,0,0]=4 135 B6R0.6 CCCCCCN HMDB0032323 [0,2,0,0,0,0|2,0,0]=4 136 B6R0.6 CCCCCCO HMDB0012971 [0,2,0,0,0,0|2,0,0]=4 137 B6R0.6 CCCCCSS HMDB0031160 [0,2,0,0,0,0|2,0,0]=4 138 B6R0.6 CCCSCCC HMDB0031431 [0,2,0,0,0,0|1,0,0]=3 139 B6R0.6 CCCSSSC HMDB0031871 [0,2,0,0,0,0|1,0,0]=3 140 B6R0.6 CNCCCCN HMDB0003661 [0,2,0,0,0,0|2,0,0]=4 141 B6R0.6 CSCSCSC HMDB0032547 [0,2,0,0,0,0|0,0,0]=2 142 B6R0.6 NCCCCCN HMDB0002322 [0,2,0,0,0,0|2,0,0]=4 143 B6R0.6 OCCSCCO HMDB0042033 [0,2,0,0,0,0|2,0,0]=4 144 B6R0.8 COP(N)(=O)SC HMDB0031803 [0,2,0,0,0,0|1,1,0]=4 145 B6R0.9 CCC(CC)C=O HMDB0031220 [0,2,0,0,0,0|2,0,0]=4 146 B4R1.2 CC1CO1 HMDB0031558 [1,0,0,1,0,0|0,1,0]=3 147 B4R1.2 CC1CO1 HMDB0032263 [1,0,0,1,0,0|0,1,0]=3 148 B6R1.2 CC1=NCCS1 HMDB0029555 [0,1,0,1,0,0|1,0,1]=4 149 B6R1.2 CC1CCCC1 HMDB0031542 [0,1,0,1,0,0|2,0,0]=4 150 B6R1.2 CC1NCCS1 HMDB0031682 [0,1,0,1,0,0|1,0,0]=3 151 B6R1.2 O=C1CCCC1 HMDB0031407 [0,1,0,1,0,0|2,0,0]=4 152 B6R1.2 O=C1CCCS1 HMDB0031253 [0,1,0,1,0,0|1,0,1]=4 153 B6R1.2 O=C1CCOC1 HMDB0002523 [0,1,0,1,0,0|1,1,0]=4 154 B6R1.2 O=C1CCSC1 HMDB0031242 [0,1,0,1,0,0|1,0,0]=3 155 B6R1.1 C1CCCCC1 HMDB0029597 [0,1,0,1,0,0|2,0,0]=4 156 B6R1.1 C1COCCN1 HMDB0031581 [0,1,0,1,0,0|1,1,0]=4 157 B6R1.1 C1CSCCS1 HMDB0031474 [0,1,0,1,0,0|0,0,0]=2 158 B6R1.1 C1CSCSC1 HMDB0031473 [0,1,0,1,0,0|0,0,0]=2 159 B6R1.1 C1SSCSS1 HMDB0031185 [0,1,0,1,0,0|1,0,0]=3