0 B7R0.3 CCC(=O)CCSC YMDB01450 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.3 COC(=O)CCSC YMDB01750 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.1 CCC(C)CCO YMDB01428 [1,0,0,0,0,0|2,0,1]=4 3 B6R0.1 CCCC(=O)OC YMDB01743 [1,0,0,0,0,0|1,0,0]=2 4 B6R0.1 CCOC(=O)CC YMDB01331 [1,0,0,0,0,0|1,0,0]=2 5 B6R0.4 CC(C)CCCO YMDB01348 [1,0,0,0,0,0|2,0,1]=4 6 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,0,0,0,0|1,0,0]=2 7 B6R0.4 CCCCC(C)O YMDB01793 [1,0,0,0,0,0|0,0,2]=3 8 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.4 O=CCCC(=O)O YMDB00236 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.6 CCCCCC=O YMDB01759 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.6 CCCCCCO YMDB01473 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.6 CCC\C=C/C=O YMDB01655 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.6 CCC\C=C\CO YMDB01676 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.6 CCOCCCO YMDB01423 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.6 CC\C=C/CCO YMDB01420 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.6 CC\C=C\CCO YMDB01421 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.6 NCCCCCN YMDB02303 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.1 CCCCC(=O)OCC YMDB01342 [0,1,0,0,0,0|0,0,0]=1 20 B8R0.1 CCCOC(=O)CCC YMDB01397 [0,1,0,0,0,0|1,0,0]=2 21 B8R0.1 CCOC(=O)CCCO YMDB01419 [0,1,0,0,0,0|1,0,0]=2 22 B8R0.6 C=CC(=O)CCCCC YMDB01444 [0,1,0,0,0,0|0,0,2]=3 23 B8R0.6 CCCCCC(=O)OC YMDB01333 [0,1,0,0,0,0|1,0,0]=2 24 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.9 C=CC(=O)OCC(C)C YMDB01746 [0,1,0,0,0,0|1,0,2]=4 26 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [0,1,0,0,0,0|2,0,1]=4 27 B8R0.11 CCCCC(CC)CO YMDB01330 [0,1,0,0,0,0|0,0,2]=3 28 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,0,0,1,0,0|1,0,0]=2 29 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,0,0,1,0,0|1,0,2]=4 30 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|1,0,0]=3 31 B5R0.1 CCCC([O-])=S YMDB01781 [2,0,0,0,0,0|1,0,1]=4 32 B5R0.1 CCOC(C)=O YMDB00569 [2,0,0,0,0,0|1,0,0]=3 33 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|2,0,0]=4 34 B5R0.2 CCCCCO YMDB01470 [2,0,0,0,0,0|1,0,0]=3 35 B5R0.2 CCSSCC YMDB01671 [2,0,0,0,0,0|2,0,0]=4 36 B5R0.2 CSCCC=O YMDB01466 [2,0,0,0,0,0|1,0,0]=3 37 B5R0.2 CSCCCO YMDB01427 [2,0,0,0,0,0|2,0,0]=4 38 B5R0.2 NCCCC=O YMDB00587 [2,0,0,0,0,0|1,0,0]=3 39 B5R0.2 NCCCCN YMDB00132 [2,0,0,0,0,0|2,0,0]=4 40 B5R0.3 O=C(CO)CO YMDB00018 [2,0,0,0,0,0|2,0,0]=4 41 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [1,1,0,0,0,0|1,0,1]=4 42 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [1,1,0,0,0,0|0,0,1]=3 43 B7R0.5 CCOC(=O)C(C)O YMDB01429 [1,1,0,0,0,0|1,0,0]=3 44 B7R0.7 CCCC(=O)OCC YMDB01385 [1,1,0,0,0,0|0,0,0]=2 45 B7R0.7 CCCC(S)CCO YMDB01417 [1,1,0,0,0,0|0,1,1]=4 46 B7R0.10 CCC(=O)C(O)CC YMDB00804 [1,1,0,0,0,0|0,0,0]=2 47 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [1,1,0,0,0,0|1,0,1]=4 48 B7R0.4 CC(=O)NCCC=O YMDB00315 [1,1,0,0,0,0|1,0,1]=4 49 B7R0.4 CC(C)CCCCO YMDB01409 [1,1,0,0,0,0|1,0,1]=4 50 B7R0.4 CCCCCC(=O)O YMDB01424 [1,1,0,0,0,0|1,0,0]=3 51 B7R0.4 CCCCCC(C)=O YMDB01337 [1,1,0,0,0,0|0,0,0]=2 52 B7R0.4 CCCCCC(C)O YMDB01343 [1,1,0,0,0,0|0,0,2]=4 53 B7R0.6 CC(=O)OCC(C)C YMDB00572 [1,1,0,0,0,0|1,0,0]=3 54 B7R0.6 CC(=O)OCC(C)C YMDB01589 [1,1,0,0,0,0|1,0,0]=3 55 B7R0.1 CCCCCCC=O YMDB01704 [1,1,0,0,0,0|0,0,2]=4 56 B7R0.1 CCCCCCCO YMDB01475 [1,1,0,0,0,0|0,0,1]=3 57 B7R0.1 CCCC\C=C\C=O YMDB01706 [1,1,0,0,0,0|0,0,2]=4 58 B7R0.1 OCCCCCCO YMDB01709 [1,1,0,0,0,0|1,0,1]=4 59 B9R0.5 CCC=CCC(=O)OCC YMDB01357 [0,2,0,0,0,0|0,0,1]=3 60 B9R0.5 CCCCCC(=O)OCC YMDB01381 [0,2,0,0,0,0|0,0,0]=2 61 B9R0.5 CCCCOC(=O)CCC YMDB01399 [0,2,0,0,0,0|0,0,0]=2 62 B9R0.5 CCC\C=C\C(=O)OCC YMDB01365 [0,2,0,0,0,0|0,0,1]=3 63 B9R0.35 CCCC(O)C(=O)OCC YMDB01403 [0,2,0,0,0,0|0,0,0]=2 64 B9R0.48 CCOC(=O)CCC(=O)O YMDB01402 [0,2,0,0,0,0|1,0,1]=4 65 B9R0.27 [C@@H](O)(C(=O)CO)[C@H](O)CO YMDB00161 [0,2,0,0,0,0|2,0,0]=4 66 B9R0.46 CCCCCOC(=O)CC YMDB01636 [0,2,0,0,0,0|0,0,0]=2 67 B9R0.47 C=C(C)C(=O)OCCCC YMDB01329 [0,2,0,0,0,0|0,0,1]=3 68 B9R0.47 CCCCOC(=O)C(C)C YMDB01328 [0,2,0,0,0,0|0,0,0]=2 69 B7R1.3 OC1CCCCC1 YMDB01398 [1,0,0,1,0,0|0,0,2]=4 70 B7R1.4 CC1SCCC1=O YMDB01467 [1,0,0,1,0,0|1,0,0]=3 71 B9R1.138 CC1(C)COC(=O)[C@@H]1O YMDB00796 [0,1,0,1,0,0|2,0,0]=4