0 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,0,0,0,0,0|2,0,1]=3 1 B6R0.3 CCC(=O)C(C)C HMDB0005846 [0,0,0,0,0,0|1,0,0]=1 2 B6R0.3 CCC(=O)C(O)=O HMDB0000005 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.3 COC(=O)C(C)=C HMDB0032385 [0,0,0,0,0,0|0,0,2]=2 4 B6R0.3 COC(=O)C(C)C HMDB0031249 [0,0,0,0,0,0|0,0,0]=0 5 B5R0.1 C/C=C/C(C)=O HMDB0001184 [1,0,0,0,0,0|2,0,1]=4 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)CCN HMDB0031659 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.1 CC(C)CCO HMDB0006007 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.3 CCC(=O)C=C HMDB0031607 [1,0,0,0,0,0|1,0,1]=3 12 B5R0.3 CCC(=O)CO HMDB0031507 [1,0,0,0,0,0|2,0,0]=3 13 B5R0.3 CCC(=O)OC HMDB0030062 [1,0,0,0,0,0|0,0,0]=1 14 B5R0.3 CCC(=O)SC HMDB0031192 [1,0,0,0,0,0|0,1,0]=2 15 B5R0.3 CNC(=O)NC HMDB0029198 [1,0,0,0,0,0|2,0,0]=3 16 B5R0.3 COC(=O)OC HMDB0029580 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.3 COC(C)OC HMDB0030061 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.3 OCC(=O)CO HMDB0001882 [1,0,0,0,0,0|3,0,0]=4 19 B5R0.5 CC(=C)C(C)=O HMDB0031530 [1,0,0,0,0,0|0,0,2]=3 20 B5R0.5 CC(=O)C(C)=O HMDB0003407 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.5 CC(=O)C(O)=O HMDB0000243 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.5 CC(C)C(O)=O HMDB0001873 [1,0,0,0,0,0|0,0,0]=1 23 B5R0.5 CC(O)C(C)O HMDB0003156 [1,0,0,0,0,0|1,0,2]=4 24 B5R0.5 CC(S)C(C)S HMDB0031157 [1,0,0,0,0,0|1,1,1]=4 25 B5R0.5 CC(S)C(O)=O HMDB0031520 [1,0,0,0,0,0|1,0,0]=2 26 B5R0.5 C[C@@H](N)C(O)=O HMDB0001310 [1,0,0,0,0,0|1,0,0]=2 27 B5R0.5 C[C@@H](O)C(O)=O HMDB0001311 [1,0,0,0,0,0|1,0,0]=2 28 B5R0.5 C[C@H](N)C(O)=O HMDB0000161 [1,0,0,0,0,0|1,0,0]=2 29 B5R0.5 C[C@H](O)C(O)=O HMDB0000190 [1,0,0,0,0,0|1,0,0]=2 30 B5R0.5 OC(=O)C(O)=O HMDB0002329 [1,0,0,0,0,0|2,0,1]=4 31 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [0,1,0,0,0,0|2,0,1]=4 32 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,1,0,0,0,0|0,0,0]=1 33 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,1,0,0,0,0|1,0,0]=2 34 B7R0.5 CCOC(=O)C(O)=C HMDB0031643 [0,1,0,0,0,0|1,0,2]=4 35 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,1,0,0,0,0|2,0,1]=4 36 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,1,0,0,0,0|0,0,0]=1 37 B7R0.10 OC[C@H](O)C(=O)CO HMDB0006293 [0,1,0,0,0,0|3,0,0]=4 38 B7R0.16 CC(C)C(=O)C(C)=O HMDB0031559 [0,1,0,0,0,0|1,0,0]=2 39 B7R0.16 CC(C)C(=O)C(C)C HMDB0031429 [0,1,0,0,0,0|1,0,0]=2 40 B7R0.16 CC(C)C(=O)C(O)=O HMDB0000019 [0,1,0,0,0,0|2,0,0]=3 41 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,0,0,1,0,0|1,0,2]=4 42 B7R1.4 NC1CCOC1=O HMDB0029387 [0,0,0,1,0,0|1,0,0]=2 43 B7R1.4 NC1CCSC1=O HMDB0002287 [0,0,0,1,0,0|1,1,0]=3 44 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,0,0,0,0,1|1,0,0]=2 45 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,0,0,0,0,1|1,0,0]=2 46 B7R0.2 COC(=O)CC(C)=O HMDB0000310 [0,0,0,0,0,1|1,0,1]=3 47 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,0,0,0,0,1|0,0,0]=1 48 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,0,0,0,0,1|1,0,0]=2 49 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,0,0,0,0,1|1,0,0]=2 50 B4R0.1 CC(=O)C=O HMDB0001167 [2,0,0,0,0,0|1,0,1]=4 51 B4R0.1 CC(=O)CN HMDB0002134 [2,0,0,0,0,0|1,0,0]=3 52 B4R0.1 CC(=O)CO HMDB0006961 [2,0,0,0,0,0|1,0,0]=3 53 B4R0.1 CC(=O)CS HMDB0030025 [2,0,0,0,0,0|1,0,0]=3 54 B4R0.1 CC(=O)OO HMDB0031608 [2,0,0,0,0,0|1,0,0]=3 55 B4R0.1 CC(C)C=O HMDB0031243 [2,0,0,0,0,0|0,0,0]=2 56 B4R0.1 CC(C)CO HMDB0006006 [2,0,0,0,0,0|0,0,1]=3 57 B4R0.1 CC(C)CS HMDB0031245 [2,0,0,0,0,0|0,1,1]=4 58 B4R0.1 CC(Cl)CO HMDB0031335 [2,0,0,0,0,0|1,0,1]=4 59 B4R0.1 CCC(C)=O HMDB0000474 [2,0,0,0,0,0|0,0,0]=2 60 B4R0.1 CCC(C)N HMDB0032179 [2,0,0,0,0,0|1,0,1]=4 61 B4R0.1 CCC(C)O HMDB0011469 [2,0,0,0,0,0|0,0,2]=4 62 B4R0.1 CN(C)N=O HMDB0031419 [2,0,0,0,0,0|2,0,0]=4 63 B4R0.1 COC(C)=O HMDB0031523 [2,0,0,0,0,0|0,0,0]=2 64 B4R0.1 CSC(C)=O HMDB0031189 [2,0,0,0,0,0|0,1,0]=3 65 B4R0.1 C[C@@H](O)C=O HMDB0006458 [2,0,0,0,0,0|1,0,0]=3 66 B4R0.1 C[C@H](O)C=O HMDB0003052 [2,0,0,0,0,0|1,0,0]=3 67 B4R0.1 C[C@H](O)CO HMDB0006213 [2,0,0,0,0,0|1,0,1]=4 68 B4R0.1 NCC(O)=O HMDB0000123 [2,0,0,0,0,0|1,0,0]=3 69 B4R0.1 OC(=O)C#C HMDB0006804 [2,0,0,0,0,0|0,0,2]=4 70 B4R0.1 OC(=O)C=C HMDB0031647 [2,0,0,0,0,0|0,0,2]=4 71 B4R0.1 OC(=O)C=O HMDB0000119 [2,0,0,0,0,0|1,0,1]=4 72 B4R0.1 OC(=O)CCl HMDB0031331 [2,0,0,0,0,0|1,0,0]=3 73 B4R0.1 OCC(O)=O HMDB0000115 [2,0,0,0,0,0|1,0,0]=3 74 B4R0.2 CCCCC HMDB0029603 [2,0,0,0,0,0|1,0,1]=4 75 B4R0.2 CCNCC HMDB0041878 [2,0,0,0,0,0|2,0,0]=4 76 B4R0.2 CCSCC HMDB0031666 [2,0,0,0,0,0|2,0,0]=4 77 B6R0.1 CCOC(C)CC HMDB0031326 [1,1,0,0,0,0|2,0,0]=4 78 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [1,1,0,0,0,0|1,0,1]=4 79 B6R0.2 CC(C)CC(C)=O HMDB0002939 [1,1,0,0,0,0|1,0,1]=4 80 B6R0.2 CC(C)OC(C)=O HMDB0031241 [1,1,0,0,0,0|2,0,0]=4 81 B6R0.2 CC(C)SC(C)C HMDB0029579 [1,1,0,0,0,0|2,0,0]=4 82 B6R0.4 CC(C)/C=C\C=O HMDB0031196 [1,1,0,0,0,0|1,0,1]=4 83 B6R0.4 CC(C)COC=O HMDB0031247 [1,1,0,0,0,0|0,0,2]=4 84 B6R0.8 COP(N)(=O)SC HMDB0031803 [1,1,0,0,0,0|2,0,0]=4 85 B6R0.9 CCC(CC)C=O HMDB0031220 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.7 CC(C)(C)C(O)=O HMDB0041992 [1,1,0,0,0,0|0,0,0]=2 87 B6R0.7 CC(C)(N)C(O)=O HMDB0001906 [1,1,0,0,0,0|0,0,0]=2 88 B6R0.7 OC(=O)C(Cl)(Cl)Cl HMDB0042048 [1,1,0,0,0,0|2,0,0]=4 89 B6R0.7 OC(=O)C(F)(F)F HMDB0014118 [1,1,0,0,0,0|2,0,0]=4 90 B8R0.5 CCCC(=O)OC(C)C HMDB0039619 [0,1,0,0,0,1|1,0,0]=3 91 B8R0.5 CCOC(=O)CC(C)=O HMDB0031216 [0,1,0,0,0,1|1,0,1]=4 92 B8R0.5 CCOC(=O)CC(C)=O HMDB0031218 [0,1,0,0,0,1|1,0,1]=4 93 B8R0.5 CCOC(=O)CC(C)C HMDB0030028 [0,1,0,0,0,1|0,0,0]=2 94 B8R0.5 CCOC(=O)CC(C)S HMDB0032271 [0,1,0,0,0,1|1,0,0]=3 95 B8R0.19 COC(=O)CC(C)SC HMDB0032410 [0,1,0,0,0,1|0,0,0]=2 96 B8R0.23 CC(C)CC(=O)C(C)=O HMDB0031593 [0,1,0,0,0,1|1,0,0]=3 97 B8R0.23 CC(C)CC(=O)C(O)=O HMDB0000695 [0,1,0,0,0,1|2,0,0]=4 98 B8R0.3 CCC(=C)C(=O)COC HMDB0030330 [0,2,0,0,0,0|0,0,2]=4 99 B8R0.3 CCCC(C)C(=O)OC HMDB0036237 [0,2,0,0,0,0|0,0,0]=2 100 B8R0.3 CCOC(=O)C(/C)=C/C HMDB0038962 [0,2,0,0,0,0|0,0,1]=3 101 B8R0.3 CCOC(=O)C(C)CC HMDB0033745 [0,2,0,0,0,0|0,0,0]=2 102 B8R0.8 CC(O)C(=O)NCCO HMDB0032356 [0,2,0,0,0,0|2,0,0]=4 103 B8R0.8 CCCCC(=O)C(C)C HMDB0032402 [0,2,0,0,0,0|1,0,0]=3 104 B8R0.8 CCCOC(=O)C(C)S HMDB0032495 [0,2,0,0,0,0|1,0,0]=3 105 B8R0.20 CCC(SC)C(=O)OC HMDB0041306 [0,2,0,0,0,0|0,0,0]=2 106 B6R1.2 CC1CCC=C1 HMDB0031544 [1,0,0,1,0,0|1,0,0]=3 107 B6R1.2 CC1CCCC1 HMDB0031542 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,0,0,1,0,1|1,0,1]=4 109 B8R1.4 CC1CCCC(=O)O1 HMDB0000453 [0,0,0,1,0,1|1,0,0]=3 110 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,1,0,1,0,0|1,0,0]=3 111 B8R1.5 NC1CCCNC1=O HMDB0000323 [0,1,0,1,0,0|2,0,0]=4 112 B8R1.50 CC1CCC(=O)C1=O HMDB0031543 [0,1,0,1,0,0|1,0,0]=3 113 B8R1.50 O[C@@H]1COC(=O)[C@@H]1O HMDB0000349 [0,1,0,1,0,0|1,0,0]=3 114 B8R1.50 O[C@H]1COC(=O)[C@@H]1O HMDB0000940 [0,1,0,1,0,0|1,0,0]=3 115 B8R0.9 COC(=O)CCC(C)C HMDB0036238 [0,0,0,0,0,2|0,0,0]=2