0 B6R0.1 CCC(C)CCO YMDB01428 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.1 CCCC(=O)OC YMDB01743 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.1 CCOC(=O)CC YMDB01331 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CC(C)CC=O YMDB00499 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.1 CC(C)CCO YMDB00570 [1,0,0,0,0,0|2,0,0]=3 5 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|1,0,1]=3 6 B5R0.1 CCCC([O-])=S YMDB01781 [1,0,0,0,0,0|1,0,2]=4 7 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|1,0,2]=4 8 B5R0.1 NCCC(=O)O YMDB00195 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.2 CCCCCO YMDB01470 [1,0,0,0,0,0|1,0,0]=2 10 B5R0.2 CCSSCC YMDB01671 [1,0,0,0,0,0|2,0,0]=3 11 B5R0.2 CSCCC=O YMDB01466 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.2 CSCCCO YMDB01427 [1,0,0,0,0,0|2,0,0]=3 13 B5R0.2 NCCCC=O YMDB00587 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.2 NCCCCN YMDB00132 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.3 CCC(C)C=O YMDB00485 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.3 CCC(C)CO YMDB00567 [1,0,0,0,0,0|2,0,0]=3 17 B5R0.3 CCC(O)CO YMDB02307 [1,0,0,0,0,0|1,0,0]=2 18 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.3 OCC(O)CO YMDB00283 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.3 CCC(=O)CCSC YMDB01450 [0,1,0,0,0,0|0,0,2]=3 21 B7R0.3 COC(=O)CCSC YMDB01750 [0,1,0,0,0,0|1,0,2]=4 22 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,1,0,0,0,0|0,0,3]=4 23 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,1,0,0,0,0|1,0,1]=3 24 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,1,0,0,0,0|2,0,1]=4 25 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,1,0,0,0,0|1,0,2]=4 26 B7R0.7 CCCC(=O)OCC YMDB01385 [0,1,0,0,0,0|0,0,2]=3 27 B7R0.7 CCCC(S)CCO YMDB01417 [0,1,0,0,0,0|0,1,0]=2 28 B7R0.7 CCOC(C)OCC YMDB01369 [0,1,0,0,0,0|2,0,0]=3 29 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,1,0,0,0,0|0,0,1]=2 30 B7R1.1 OCC1CCCC1 YMDB01361 [0,0,0,1,0,0|2,0,0]=3 31 B7R1.3 OC1CCCCC1 YMDB01398 [0,0,0,1,0,0|0,0,0]=1 32 B7R1.4 CC1SCCC1=O YMDB01467 [0,0,0,1,0,0|1,0,2]=4 33 B4R0.1 CC(C)CO YMDB00573 [2,0,0,0,0,0|2,0,0]=4 34 B4R0.1 CC(O)CO YMDB01405 [2,0,0,0,0,0|1,0,0]=3 35 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|1,0,1]=4 36 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|1,0,1]=4 37 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|1,0,1]=4 38 B4R0.2 CCCCO YMDB01386 [2,0,0,0,0,0|0,0,0]=2 39 B4R0.2 CCSCC YMDB01672 [2,0,0,0,0,0|1,0,0]=3 40 B4R0.2 CSCCO YMDB01590 [2,0,0,0,0,0|1,0,0]=3 41 B4R0.2 CSCSC YMDB01436 [2,0,0,0,0,0|2,0,0]=4 42 B4R0.2 NCCCN YMDB00042 [2,0,0,0,0,0|2,0,0]=4 43 B4R0.2 OCCCO YMDB02312 [2,0,0,0,0,0|1,0,0]=3 44 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,1,0,0,0,0|1,0,1]=4 45 B6R0.2 CC(C)SC(C)C YMDB01478 [1,1,0,0,0,0|2,0,0]=4 46 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,1,0,0,0,0|1,0,1]=4 47 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,1,0,0,0,0|1,0,1]=4 48 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,1,0,0,0,0|1,0,1]=4 49 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,1,0,0,0,0|1,0,1]=4 50 B6R0.4 CC(C)CCCO YMDB01348 [1,1,0,0,0,0|1,0,0]=3 51 B6R0.4 CCCCC(=O)O YMDB01484 [1,1,0,0,0,0|1,0,1]=4 52 B6R0.4 CCCCC(C)O YMDB01793 [1,1,0,0,0,0|0,0,0]=2 53 B6R0.4 CCCOC(C)=O YMDB01390 [1,1,0,0,0,0|0,0,2]=4 54 B6R0.4 NCCCC(=O)O YMDB00335 [1,1,0,0,0,0|1,0,1]=4 55 B6R0.6 CCCCCC=O YMDB01759 [1,1,0,0,0,0|0,0,1]=3 56 B6R0.6 CCCCCCO YMDB01473 [1,1,0,0,0,0|0,0,0]=2 57 B6R0.6 CCC\C=C\CO YMDB01676 [1,1,0,0,0,0|0,0,2]=4 58 B6R0.6 CCOCCCO YMDB01423 [1,1,0,0,0,0|1,0,0]=3 59 B6R0.6 CC\C=C/CCO YMDB01420 [1,1,0,0,0,0|0,0,2]=4 60 B6R0.6 CC\C=C\CCO YMDB01421 [1,1,0,0,0,0|0,0,2]=4 61 B6R0.6 NCCCCCN YMDB02303 [1,1,0,0,0,0|1,0,0]=3 62 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,2,0,0,0,0|1,0,1]=4 63 B8R0.5 CCOC(=O)CC(C)C YMDB01334 [0,2,0,0,0,0|0,0,2]=4 64 B8R0.5 CCOC(=O)CC(C)O YMDB01425 [0,2,0,0,0,0|0,0,2]=4 65 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,2,0,0,0,0|1,0,1]=4 66 B8R0.1 CCCCC(=O)OCC YMDB01342 [0,2,0,0,0,0|0,0,2]=4 67 B8R0.1 CCCOC(=O)CCC YMDB01397 [0,2,0,0,0,0|0,0,2]=4 68 B8R0.1 CCOC(=O)CCCO YMDB01419 [0,2,0,0,0,0|0,0,2]=4 69 B8R0.3 C(C=O)[C@H](O)[C@H](O)CO YMDB00661 [0,2,0,0,0,0|1,0,1]=4 70 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,2,0,0,0,0|0,0,2]=4 71 B8R0.6 C=CC(O)CCCCC YMDB01352 [0,2,0,0,0,0|0,0,2]=4 72 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,2,0,0,0,0|1,0,1]=4 73 B8R0.11 CCCCC(CC)CO YMDB01330 [0,2,0,0,0,0|0,0,0]=2 74 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|1,0,1]=4 75 B6R1.1 C1CCNCC1 YMDB01338 [1,0,0,1,0,0|1,0,0]=3 76 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,1,0,0|0,0,1]=3 77 B8R1.18 CC1OC(C)C(C)O1 YMDB01362 [0,1,0,1,0,0|2,0,0]=4