0 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,0,0,0,0,0|0,0,2]=2 5 B6R0.1 CCCC(=O)OC YMDB01743 [1,0,0,0,0,0|2,0,0]=3 6 B6R0.1 CCOC(=O)CC YMDB01331 [1,0,0,0,0,0|0,0,1]=2 7 B6R0.3 CCC(=O)C(=O)O YMDB00071 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.3 CCC(=O)C(C)=O YMDB01434 [1,0,0,0,0,0|0,0,0]=1 9 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.3 COC(=O)C(C)C YMDB01748 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,0,0,0,0|2,0,0]=3 16 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,1,0,0,0,0|1,0,1]=3 17 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,0,0,0,0|2,0,0]=3 19 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,0,0,1,0,0|2,0,0]=3 20 B8R1.7 CC(=O)C1=NCCS1 YMDB01448 [0,0,0,1,0,0|1,1,0]=3 21 B8R0.5 CCOC(=O)CC(C)C YMDB01334 [0,0,0,0,0,1|1,0,1]=3 22 B8R0.5 CCOC(=O)CC(C)O YMDB01425 [0,0,0,0,0,1|0,0,2]=3 23 B5R0.1 CC(C)=CCS YMDB01604 [2,0,0,0,0,0|2,0,0]=4 24 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|1,0,1]=4 25 B5R0.1 CCOC(C)=O YMDB00569 [2,0,0,0,0,0|0,0,0]=2 26 B5R0.3 CCC(C)C=O YMDB00485 [2,0,0,0,0,0|1,0,1]=4 27 B5R0.5 CC(=O)C(=O)O YMDB00175 [2,0,0,0,0,0|0,0,0]=2 28 B5R0.5 CC(=O)C(C)=O YMDB00367 [2,0,0,0,0,0|0,0,0]=2 29 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [2,0,0,0,0,0|0,0,2]=4 30 B5R0.5 CC(C)C(=O)O YMDB01320 [2,0,0,0,0,0|1,0,1]=4 31 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [2,0,0,0,0,0|1,0,1]=4 32 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [2,0,0,0,0,0|0,0,2]=4 33 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [2,0,0,0,0,0|1,0,1]=4 34 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [2,0,0,0,0,0|0,0,2]=4 35 B7R0.3 CCC(=O)CCSC YMDB01450 [1,1,0,0,0,0|1,0,1]=4 36 B7R0.3 COC(=O)CCSC YMDB01750 [1,1,0,0,0,0|2,0,0]=4 37 B7R0.7 CCCC(=O)OCC YMDB01385 [1,1,0,0,0,0|0,0,1]=3 38 B7R0.10 CCC(=O)C(O)CC YMDB00804 [1,1,0,0,0,0|1,0,1]=4 39 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [1,1,0,0,0,0|2,0,0]=4 41 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [1,1,0,0,0,0|1,0,0]=3 42 B7R0.4 CCCCCC(C)=O YMDB01337 [1,1,0,0,0,0|1,0,1]=4 43 B7R0.6 CC(=O)OCC(C)C YMDB00572 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.6 CC(=O)OCC(C)C YMDB01589 [1,1,0,0,0,0|2,0,0]=4 45 B9R0.35 CCCC(O)C(=O)OCC YMDB01403 [0,2,0,0,0,0|0,0,2]=4 46 B9R0.47 C=C(C)C(=O)OCCCC YMDB01329 [0,2,0,0,0,0|1,0,0]=3 47 B9R0.47 CCCCOC(=O)C(C)C YMDB01328 [0,2,0,0,0,0|1,0,1]=4 48 B9R1.3 CC1=C(O)C(=O)CCO1 YMDB01673 [0,1,0,1,0,0|2,0,0]=4 49 B9R1.37 CC1=C(O)C(=O)C(C)O1 YMDB01694 [0,1,0,1,0,0|2,0,0]=4 50 B9R1.37 CC1=C(O)C(=O)OC1C YMDB01572 [0,1,0,1,0,0|0,0,1]=3 51 B9R0.48 CCOC(=O)CCC(=O)O YMDB01402 [0,0,0,0,0,2|1,0,0]=3