0 B6R0.3 BrC(Br)C(=O)CI HMDB0040189 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.3 CC(C)C(S)CO HMDB0039781 [0,0,0,0,0,0|2,1,1]=4 2 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.3 CCC(=O)C(C)S HMDB0035171 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,0,0,0,0,0|0,0,2]=2 5 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,0,0,0,0,0|0,0,0]=0 6 B5R0.1 CC(C)=CC=O HMDB0012157 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 CC(C)=CCO HMDB0030124 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.1 CC(C)=CCS HMDB0031529 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 CC(C)CC=O HMDB0006478 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.1 CC(C)CCN HMDB0031659 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.1 CC(C)CCS HMDB0033902 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 CC(C)OC=O HMDB0040579 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 CCCC(C)O HMDB0031599 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.1 CCCC(C)S HMDB0041010 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.3 BrCC(=O)CI HMDB0040190 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.3 C/C=C(\C)CO HMDB0034465 [1,0,0,0,0,0|3,0,0]=4 17 B5R0.3 CC/C(C)=C/S HMDB0040347 [1,0,0,0,0,0|3,0,0]=4 18 B5R0.3 CCC(=O)C=C HMDB0031607 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.3 CCC(=O)CO HMDB0031507 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.3 CCC(=O)OC HMDB0030062 [1,0,0,0,0,0|0,0,0]=1 21 B5R0.3 CCC(=O)SC HMDB0031192 [1,0,0,0,0,0|0,1,0]=2 22 B5R0.3 COC(=O)C=C HMDB0033977 [1,0,0,0,0,0|0,0,2]=3 23 B5R0.3 COC(=O)OC HMDB0029580 [1,0,0,0,0,0|1,0,0]=2 24 B5R0.3 COC(C)OC HMDB0030061 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,0,0,0,0,0|0,0,2]=3 26 B5R0.5 CC(=O)C(Br)Br HMDB0040188 [1,0,0,0,0,0|2,0,0]=3 27 B5R0.5 CC(C)C(C)O HMDB0033777 [1,0,0,0,0,0|0,0,2]=3 28 B5R0.5 CC(C)C(C)S HMDB0036180 [1,0,0,0,0,0|0,1,1]=3 29 B5R0.5 CC(O)C(C)=C HMDB0039779 [1,0,0,0,0,0|2,0,0]=3 30 B5R0.5 CC(O)C(C)S HMDB0040185 [1,0,0,0,0,0|1,0,2]=4 31 B5R0.5 CC(S)C(C)=O HMDB0031982 [1,0,0,0,0,0|1,0,0]=2 32 B5R0.5 CC(S)C(C)S HMDB0031157 [1,0,0,0,0,0|1,1,1]=4 33 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,0,0,0,0,0|1,0,0]=2 34 B5R0.5 C[C@@H](O)[C@@H](C)O HMDB0033007 [1,0,0,0,0,0|1,0,2]=4 35 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [0,1,0,0,0,0|2,0,1]=4 36 B7R0.5 CCCC(C)C(C)C HMDB0037617 [0,1,0,0,0,0|2,0,1]=4 37 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,1,0,0,0,0|0,0,0]=1 38 B7R0.5 CCOC(=O)C(C)O HMDB0040735 [0,1,0,0,0,0|1,0,0]=2 39 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,1,0,0,0,0|1,0,0]=2 40 B7R0.5 CCOC(=O)C(O)=C HMDB0031643 [0,1,0,0,0,0|1,0,2]=4 41 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,1,0,0,0,0|2,0,1]=4 42 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,1,0,0,0,0|0,0,0]=1 43 B7R0.10 CCC(S)C(C)CO HMDB0034878 [0,1,0,0,0,0|1,1,1]=4 44 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,1,0,0,0,0|1,0,0]=2 45 B7R0.16 CC(C)C(=O)C(C)C HMDB0031429 [0,1,0,0,0,0|1,0,0]=2 46 B7R0.16 CC(C)C(=O)C(O)=O HMDB0000019 [0,1,0,0,0,0|2,0,0]=3 47 B7R0.16 CC(O)C(=O)C(O)=O HMDB0039324 [0,1,0,0,0,0|3,0,0]=4 48 B7R1.4 CC1=C(S)CCO1 HMDB0040580 [0,0,0,1,0,0|2,0,1]=4 49 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,0,0,1,0,0|1,0,2]=4 50 B7R1.4 CC1CCOC1=O HMDB0035143 [0,0,0,1,0,0|0,0,0]=1 51 B7R1.4 CC1OCCC1=O HMDB0031178 [0,0,0,1,0,0|2,0,0]=3 52 B7R1.4 CC1OCCC1O HMDB0039799 [0,0,0,1,0,0|2,0,1]=4 53 B7R1.4 CC1OCCC1S HMDB0036138 [0,0,0,1,0,0|2,0,1]=4 54 B7R1.4 CC1SCCC1=O HMDB0038556 [0,0,0,1,0,0|2,0,0]=3 55 B7R1.4 NC1CCOC1=O HMDB0029387 [0,0,0,1,0,0|1,0,0]=2 56 B7R1.4 SC1COCC1=O HMDB0039786 [0,0,0,1,0,0|3,0,0]=4 57 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,0,0,0,0,1|1,0,0]=2 58 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,0,0,0,0,1|0,0,0]=1 59 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,0,0,0,0,1|1,0,0]=2 60 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,0,0,0,0,1|1,0,0]=2 61 B7R0.2 CSC(=O)CC(C)C HMDB0039843 [0,0,0,0,0,1|0,1,0]=2 62 B4R0.1 CC(=O)CS HMDB0030025 [2,0,0,0,0,0|1,0,0]=3 63 B4R0.1 CC(=O)OO HMDB0031608 [2,0,0,0,0,0|1,0,0]=3 64 B4R0.1 CC(C)C=O HMDB0031243 [2,0,0,0,0,0|0,0,0]=2 65 B4R0.1 CC(C)CN HMDB0034198 [2,0,0,0,0,0|1,0,1]=4 66 B4R0.1 CC(C)CS HMDB0031245 [2,0,0,0,0,0|0,1,1]=4 67 B4R0.1 CC(Cl)CO HMDB0031335 [2,0,0,0,0,0|1,0,1]=4 68 B4R0.1 CC(O)CO HMDB0001881 [2,0,0,0,0,0|1,0,1]=4 69 B4R0.1 CCC(C)N HMDB0032179 [2,0,0,0,0,0|1,0,1]=4 70 B4R0.1 CCC(O)=O HMDB0000237 [2,0,0,0,0,0|0,0,0]=2 71 B4R0.1 CN(C)N=O HMDB0031419 [2,0,0,0,0,0|2,0,0]=4 72 B4R0.1 COC(C)=O HMDB0031523 [2,0,0,0,0,0|0,0,0]=2 73 B4R0.1 CSC(C)=O HMDB0031189 [2,0,0,0,0,0|0,1,0]=3 74 B4R0.1 CSC(C)C HMDB0040576 [2,0,0,0,0,0|0,1,0]=3 75 B4R0.1 CSS(C)=O HMDB0032739 [2,0,0,0,0,0|1,1,0]=4 76 B4R0.1 OC(=O)C=C HMDB0031647 [2,0,0,0,0,0|0,0,2]=4 77 B4R0.1 OC(=O)CCl HMDB0031331 [2,0,0,0,0,0|1,0,0]=3 78 B4R0.2 C/C=C\CO HMDB0033858 [2,0,0,0,0,0|2,0,0]=4 79 B4R0.2 CCC=S=O HMDB0040346 [2,0,0,0,0,0|1,1,0]=4 80 B4R0.2 CCCCC HMDB0029603 [2,0,0,0,0,0|1,0,1]=4 81 B4R0.2 CCSCC HMDB0031666 [2,0,0,0,0,0|2,0,0]=4 82 B4R0.2 CCSSC HMDB0032912 [2,0,0,0,0,0|1,1,0]=4 83 B6R0.1 CCOC(C)CC HMDB0031326 [1,1,0,0,0,0|2,0,0]=4 84 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [1,1,0,0,0,0|1,0,1]=4 85 B6R0.2 CC(C)OC(C)=O HMDB0031241 [1,1,0,0,0,0|2,0,0]=4 86 B6R0.2 CC(C)SC(C)C HMDB0029579 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [1,1,0,0,0,0|1,0,1]=4 88 B6R0.4 CC(C)COC=O HMDB0031247 [1,1,0,0,0,0|0,0,2]=4 89 B6R0.4 CCSSC(C)C HMDB0033054 [1,1,0,0,0,0|1,1,0]=4 90 B6R0.8 COP(N)(=O)SC HMDB0031803 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.9 CCC(CC)C=O HMDB0031220 [1,1,0,0,0,0|1,0,1]=4 92 B6R0.7 CC(=O)C(Cl)(Br)Br HMDB0040187 [1,1,0,0,0,0|2,0,0]=4 93 B8R0.5 CCCC(=O)OC(C)C HMDB0039619 [0,1,0,0,0,1|1,0,0]=3 94 B8R0.5 CCOC(=O)CC(C)=O HMDB0031216 [0,1,0,0,0,1|1,0,1]=4 95 B8R0.5 CCOC(=O)CC(C)=O HMDB0031218 [0,1,0,0,0,1|1,0,1]=4 96 B8R0.5 CCOC(=O)CC(C)C HMDB0030028 [0,1,0,0,0,1|0,0,0]=2 97 B8R0.5 CCOC(=O)CC(C)O HMDB0040409 [0,1,0,0,0,1|1,0,0]=3 98 B8R0.5 CCOC(=O)CC(C)S HMDB0032271 [0,1,0,0,0,1|1,0,0]=3 99 B8R0.19 COC(=O)CC(C)SC HMDB0032410 [0,1,0,0,0,1|0,0,0]=2 100 B8R0.19 COC(=O)OC(=O)OC HMDB0032872 [0,1,0,0,0,1|1,0,1]=4 101 B8R0.23 CC(C)CC(=O)C(C)=O HMDB0031593 [0,1,0,0,0,1|1,0,0]=3 102 B8R0.23 CC(C)CC(=O)C(O)=O HMDB0000695 [0,1,0,0,0,1|2,0,0]=4 103 B8R0.23 CC(C)OC(=O)C(C)C HMDB0038227 [0,1,0,0,0,1|1,0,0]=3 104 B8R0.3 CCC(=C)C(=O)COC HMDB0030330 [0,2,0,0,0,0|0,0,2]=4 105 B8R0.3 CCC(C)C(=O)/C=C\C HMDB0035242 [0,2,0,0,0,0|1,0,0]=3 106 B8R0.3 CCCC(C)C(=O)OC HMDB0036237 [0,2,0,0,0,0|0,0,0]=2 107 B8R0.3 CCOC(=O)C(/C)=C/C HMDB0038962 [0,2,0,0,0,0|0,0,1]=3 108 B8R0.3 CCOC(=O)C(C)CC HMDB0033745 [0,2,0,0,0,0|0,0,0]=2 109 B8R0.8 C/C=C/CC(=C)C(C)C HMDB0037777 [0,2,0,0,0,0|2,0,0]=4 110 B8R0.8 CC(O)C(=O)NCCO HMDB0032356 [0,2,0,0,0,0|2,0,0]=4 111 B8R0.8 CCCCC(=O)C(C)C HMDB0032402 [0,2,0,0,0,0|1,0,0]=3 112 B8R0.8 CCCOC(=O)C(C)C HMDB0036209 [0,2,0,0,0,0|0,0,0]=2 113 B8R0.8 CCCOC(=O)C(C)S HMDB0032495 [0,2,0,0,0,0|1,0,0]=3 114 B8R0.20 CCC(SC)C(=O)OC HMDB0041306 [0,2,0,0,0,0|0,0,0]=2 115 B6R1.2 CC1=COCC1 HMDB0040584 [1,0,0,1,0,0|0,0,1]=3 116 B6R1.2 CC1CCC=C1 HMDB0031544 [1,0,0,1,0,0|1,0,0]=3 117 B6R1.2 CC1CCCC1 HMDB0031542 [1,0,0,1,0,0|1,0,1]=4 118 B6R1.2 CC1CNC=C1 HMDB0033529 [1,0,0,1,0,0|2,0,0]=4 119 B6R1.2 CC1COC=C1 HMDB0037788 [1,0,0,1,0,0|2,0,0]=4 120 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,0,0,1,0,1|1,0,1]=4 121 B8R1.4 CC1CCCC(=O)C1 HMDB0033667 [0,0,0,1,0,1|1,0,0]=3 122 B8R1.18 CC1OC(=O)C(C)=C1 HMDB0039778 [0,0,0,1,0,1|1,0,1]=4 123 B8R1.51 CC1(C)OC(=O)C=C1 HMDB0040260 [0,0,0,1,0,1|1,0,1]=4 124 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,1,0,1,0,0|1,0,0]=3 125 B8R1.7 CC(C)C1=CC=CO1 HMDB0040278 [0,1,0,1,0,0|1,0,1]=4 126 B8R1.11 CCC1SCCC1=O HMDB0040238 [0,1,0,1,0,0|2,0,0]=4 127 B8R1.50 CC1CCC(=O)C1=O HMDB0031543 [0,1,0,1,0,0|1,0,0]=3 128 B8R0.9 CCC(=O)OCC(C)C HMDB0034239 [0,0,0,0,0,2|1,0,0]=3 129 B8R0.9 COC(=O)CCC(C)=O HMDB0041602 [0,0,0,0,0,2|1,0,1]=4 130 B8R0.9 COC(=O)CCC(C)C HMDB0036238 [0,0,0,0,0,2|0,0,0]=2 131 B8R0.9 CSC(=O)CCC(C)C HMDB0039468 [0,0,0,0,0,2|0,1,0]=3