0 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,0,0,0,0,0|0,0,0]=0 1 B7R1.1 CCC1=CC=CO1 YMDB01437 [1,0,0,0,0,0|0,0,3]=4 2 B7R1.1 OCC1CCCC1 YMDB01361 [1,0,0,0,0,0|2,0,1]=4 3 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,1,0,0,0,0|2,0,1]=4 4 B9R1.125 CCC1(C)N=C(C)CS1 YMDB01595 [0,1,0,0,0,0|3,0,0]=4 5 B7R0.3 CCC(=O)CCSC YMDB01450 [0,0,1,0,0,0|2,0,0]=3 6 B7R0.3 COC(=O)CCSC YMDB01750 [0,0,1,0,0,0|3,0,0]=4 7 B7R0.4 CCCCCC(=O)O YMDB01424 [0,0,1,0,0,0|0,0,0]=1 8 B7R0.4 CCCCCC(C)=O YMDB01337 [0,0,1,0,0,0|1,0,0]=2 9 B7R0.4 CCCCCC(C)O YMDB01343 [0,0,1,0,0,0|1,0,1]=3 10 B6R0.1 CCC(C)CCO YMDB01428 [1,0,1,0,0,0|1,0,1]=4 11 B6R0.1 CCCC(=O)OC YMDB01743 [1,0,1,0,0,0|1,0,0]=3 12 B6R0.1 CCOC(=O)CC YMDB01331 [1,0,1,0,0,0|0,0,0]=2 13 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,0,1,0,0,0|2,0,0]=4 14 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,1,0,0,0|0,0,0]=2 15 B6R0.4 CCCCC(C)O YMDB01793 [1,0,1,0,0,0|1,0,1]=4 16 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,1,0,0,0|0,0,0]=2 17 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,1,0,0,0|1,0,0]=3 18 B6R0.4 O=CCCC(=O)O YMDB00236 [1,0,1,0,0,0|1,0,1]=4 19 B6R0.6 CCCCCC=O YMDB01759 [1,0,1,0,0,0|0,0,0]=2 20 B6R0.6 CCCCCCO YMDB01473 [1,0,1,0,0,0|0,0,1]=3 21 B6R0.6 CCC\C=C/C=O YMDB01655 [1,0,1,0,0,0|0,0,2]=4 22 B6R0.6 CCC\C=C\CO YMDB01676 [1,0,1,0,0,0|2,0,0]=4 23 B6R0.6 CCOCCCO YMDB01423 [1,0,1,0,0,0|1,0,1]=4 24 B6R0.6 CC\C=C/CCO YMDB01420 [1,0,1,0,0,0|2,0,0]=4 25 B6R0.6 CC\C=C\CCO YMDB01421 [1,0,1,0,0,0|2,0,0]=4 26 B6R1.2 O=C1CCCO1 YMDB01418 [2,0,0,0,0,0|0,0,0]=2 27 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,1,1,0,0,0|2,0,0]=4 28 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,1,1,0,0,0|2,0,0]=4 29 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,1,1,0,0,0|2,0,0]=4 30 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,1,0,0,0|2,0,0]=4 31 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,1,1,0,0,0|2,0,0]=4 32 B8R0.1 CCCCC(=O)OCC YMDB01342 [0,1,1,0,0,0|1,0,0]=3 33 B8R0.1 CCCOC(=O)CCC YMDB01397 [0,1,1,0,0,0|0,0,0]=2 34 B8R0.1 CCOC(=O)CCCO YMDB01419 [0,1,1,0,0,0|2,0,0]=4 35 B8R0.3 C(C=O)[C@H](O)[C@H](O)CO YMDB00661 [0,1,1,0,0,0|1,0,0]=3 36 B8R0.6 CCCCCC(=O)OC YMDB01333 [0,1,1,0,0,0|2,0,0]=4 37 B8R0.9 C=CC(=O)OCC(C)C YMDB01746 [0,1,1,0,0,0|0,0,2]=4 38 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,1,1,0,0,0|2,0,0]=4 39 B8R0.11 CCCCC(CC)CO YMDB01330 [0,1,1,0,0,0|1,0,1]=4 40 B8R0.7 CC(=O)NCCCCN YMDB00738 [0,1,1,0,0,0|2,0,0]=4 41 B8R0.7 CCCCCCC(=O)O YMDB01705 [0,1,1,0,0,0|0,0,0]=2 42 B8R0.7 CCCCCOC(C)=O YMDB01471 [0,1,1,0,0,0|1,0,0]=3 43 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,1,1,0,0,0|2,0,0]=4 44 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [1,1,0,0,0,0|1,0,1]=4 45 B10R1.10 CCCC1CCCC(=O)O1 YMDB01669 [0,1,0,0,0,1|0,0,0]=2 46 B10R1.34 O=C1O[C@@H](CO)[C@@H](O)[C@@H]1O YMDB00865 [0,2,0,0,0,0|1,0,0]=3 47 B10R1.34 O=C1O[C@H](CO)[C@@H](O)[C@@H]1O YMDB00014 [0,2,0,0,0,0|1,0,0]=3 48 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,0,1,0,1,0|2,0,0]=4 49 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,0,1,0,1,0|1,0,1]=4 50 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,0,1,0,1,0|1,0,0]=3 51 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,0,1,0,1,0|2,0,0]=4 52 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,0,1,0,1,0|2,0,0]=4 53 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,0,1,0,1,0|2,0,0]=4