0 B6R0.1 CCC(C)CCO YMDB01428 [0,0,0,0,0,0|0,0,0]=0 1 B6R0.1 CCCC(=O)OC YMDB01743 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 CCOC(=O)CC YMDB01331 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 CC(C)=CCS YMDB01604 [1,0,0,0,0,0|0,1,2]=4 4 B5R0.1 CC(C)CC=O YMDB00499 [1,0,0,0,0,0|0,0,2]=3 5 B5R0.1 CC(C)CCO YMDB00570 [1,0,0,0,0,0|0,0,0]=1 6 B5R0.2 CCCCCO YMDB01470 [1,0,0,0,0,0|0,0,0]=1 7 B5R0.2 CCSSCC YMDB01671 [1,0,0,0,0,0|3,0,0]=4 8 B5R0.2 CSCCC=O YMDB01466 [1,0,0,0,0,0|1,0,2]=4 9 B5R0.2 CSCCCO YMDB01427 [1,0,0,0,0,0|1,0,0]=2 10 B5R0.2 NCCCC=O YMDB00587 [1,0,0,0,0,0|1,0,2]=4 11 B5R0.2 NCCCCN YMDB00132 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.3 CCC(C)C=O YMDB00485 [1,0,0,0,0,0|0,0,2]=3 13 B5R0.3 CCC(C)CO YMDB00567 [1,0,0,0,0,0|0,0,0]=1 14 B5R0.3 CCC(O)CO YMDB02307 [1,0,0,0,0,0|1,0,0]=2 15 B5R0.3 O=C(CO)CO YMDB00018 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.3 OCC(O)CO YMDB00283 [1,0,0,0,0,0|2,0,0]=3 18 B7R0.3 CCC(=O)CCSC YMDB01450 [0,1,0,0,0,0|1,1,1]=4 19 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,1,0,0,0,0|2,0,1]=4 20 B7R0.7 CCCC(=O)OCC YMDB01385 [0,1,0,0,0,0|2,0,1]=4 21 B7R0.7 CCCC(S)CCO YMDB01417 [0,1,0,0,0,0|1,0,0]=2 22 B7R0.7 CCOC(C)OCC YMDB01369 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,1,0,0,0,0|2,0,1]=4 24 B7R1.1 OCC1CCCC1 YMDB01361 [0,0,0,1,0,0|2,0,0]=3 25 B7R1.3 OC1CCCCC1 YMDB01398 [0,0,0,1,0,0|2,0,0]=3 26 B7R1.4 CC1SCCC1=O YMDB01467 [0,0,0,1,0,0|1,1,1]=4 27 B4R0.1 CC(C)C=O YMDB00482 [2,0,0,0,0,0|0,0,2]=4 28 B4R0.1 CC(C)CO YMDB00573 [2,0,0,0,0,0|0,0,0]=2 29 B4R0.1 CC(O)CO YMDB01405 [2,0,0,0,0,0|1,0,0]=3 30 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|1,0,1]=4 31 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|1,0,1]=4 32 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|1,0,1]=4 33 B4R0.2 CCCCO YMDB01386 [2,0,0,0,0,0|0,0,0]=2 34 B4R0.2 CCSCC YMDB01672 [2,0,0,0,0,0|1,0,0]=3 35 B4R0.2 CSCCO YMDB01590 [2,0,0,0,0,0|1,0,0]=3 36 B4R0.2 CSCSC YMDB01436 [2,0,0,0,0,0|2,0,0]=4 37 B4R0.2 NCCCN YMDB00042 [2,0,0,0,0,0|2,0,0]=4 38 B4R0.2 OCCCO YMDB02312 [2,0,0,0,0,0|1,0,0]=3 39 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,1,0,0,0,0|0,0,1]=3 40 B6R0.2 CC(C)SC(C)C YMDB01478 [1,1,0,0,0,0|2,0,0]=4 41 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.4 CC(C)CCCO YMDB01348 [1,1,0,0,0,0|0,0,0]=2 43 B6R0.4 CCCCC(C)O YMDB01793 [1,1,0,0,0,0|2,0,0]=4 44 B6R0.5 C[N+](C)(C)CCO YMDB00227 [1,1,0,0,0,0|1,0,0]=3 45 B6R0.6 CCCCCC=O YMDB01759 [1,1,0,0,0,0|0,0,1]=3 46 B6R0.6 CCCCCCO YMDB01473 [1,1,0,0,0,0|0,0,0]=2 47 B6R0.6 CCC\C=C\CO YMDB01676 [1,1,0,0,0,0|0,0,1]=3 48 B6R0.6 CCOCCCO YMDB01423 [1,1,0,0,0,0|0,0,0]=2 49 B6R0.6 CC\C=C/CCO YMDB01420 [1,1,0,0,0,0|0,0,1]=3 50 B6R0.6 CC\C=C\CCO YMDB01421 [1,1,0,0,0,0|0,0,1]=3 51 B6R0.6 NCCCCCN YMDB02303 [1,1,0,0,0,0|1,0,0]=3 52 B6R0.8 CC(N)(CO)CO YMDB01327 [1,1,0,0,0,0|1,0,0]=3 53 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,2,0,0,0,0|0,0,2]=4 54 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,2,0,0,0,0|0,0,1]=3 55 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,2,0,0,0,0|0,0,1]=3 56 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,2,0,0,0,0|0,0,2]=4 57 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,2,0,0,0,0|0,0,1]=3 58 B8R0.5 CCOC(=O)CC(C)O YMDB01425 [0,2,0,0,0,0|1,0,1]=4 59 B8R0.1 CCOC(=O)CCCO YMDB01419 [0,2,0,0,0,0|1,0,1]=4 60 B8R0.3 C(C=O)[C@H](O)[C@H](O)CO YMDB00661 [0,2,0,0,0,0|1,0,1]=4 61 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,2,0,0,0,0|1,0,1]=4 62 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,2,0,0,0,0|0,0,2]=4 63 B8R0.11 CCCCC(CC)CO YMDB01330 [0,2,0,0,0,0|1,0,0]=3 64 B6R1.1 C1CCNCC1 YMDB01338 [1,0,0,1,0,0|1,0,0]=3 65 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,1,0,0|1,0,1]=4 66 B8R1.18 CC1OC(C)C(C)O1 YMDB01362 [0,1,0,1,0,0|1,0,0]=3