0 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,0,0,0,0,0|0,0,0]=0 2 B6R0.4 CC(C)CCCO YMDB01348 [1,0,0,0,0,0|1,0,2]=4 3 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,0,0,0,0|2,0,0]=3 4 B6R0.4 CCCCC(C)O YMDB01793 [1,0,0,0,0,0|1,0,2]=4 5 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,0,0,0,0|0,0,0]=1 6 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.9 C=CC(=O)OCC(C)C YMDB01746 [0,1,0,0,0,0|0,0,1]=2 8 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,1,0,0,0,0|0,0,0]=1 9 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,0,0,0,0|2,0,0]=3 10 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,1,0,0,0,0|2,0,0]=3 11 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,1,0,0,0,0|2,0,0]=3 12 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,1,0,0,0,0|2,0,0]=3 13 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,0,0,1,0|1,0,0]=2 14 B6R0.2 CC(C)SC(C)C YMDB01478 [0,0,0,0,1,0|1,1,1]=4 15 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,0,0,1,0|2,0,0]=3 16 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,0,0,0,0,1|1,0,1]=3 17 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,0,0,0,0,1|0,0,0]=1 18 B5R0.1 CC(C)CC=O YMDB00499 [2,0,0,0,0,0|0,0,0]=2 19 B5R0.1 CC(C)CCO YMDB00570 [2,0,0,0,0,0|0,0,2]=4 20 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|1,0,0]=3 21 B5R0.1 CCCC([O-])=S YMDB01781 [2,0,0,0,0,0|1,0,1]=4 22 B5R0.1 CCOC(C)=O YMDB00569 [2,0,0,0,0,0|0,0,0]=2 23 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|2,0,0]=4 24 B5R0.2 CSCCC=O YMDB01466 [2,0,0,0,0,0|2,0,0]=4 25 B5R0.2 NCCCC=O YMDB00587 [2,0,0,0,0,0|2,0,0]=4 26 B7R0.3 CCC(=O)CCSC YMDB01450 [1,1,0,0,0,0|2,0,0]=4 27 B7R0.3 COC(=O)CCSC YMDB01750 [1,1,0,0,0,0|2,0,0]=4 28 B7R0.4 CC(=O)NCCC=O YMDB00315 [1,1,0,0,0,0|1,0,1]=4 29 B7R0.4 CC(C)CCCCO YMDB01409 [1,1,0,0,0,0|1,0,1]=4 30 B7R0.4 CCCCCC(=O)O YMDB01424 [1,1,0,0,0,0|2,0,0]=4 31 B7R0.4 CCCCCC(C)=O YMDB01337 [1,1,0,0,0,0|1,0,0]=3 32 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [1,1,0,0,0,0|1,0,0]=3 33 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,1,0,0,0,0|2,0,0]=4 34 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,1,0,0,0,0|2,0,0]=4 35 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,1,0,0,1,0|0,0,0]=2 36 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,1,0,0,1,0|2,0,0]=4 37 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,1,0|1,0,1]=4 38 B7R0.16 CC(C)C(C)C(C)C YMDB01344 [0,1,0,0,1,0|1,0,1]=4 39 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,1,0|1,0,0]=3 40 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,1,0|1,0,0]=3 41 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,1,0|1,0,0]=3 42 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,1,0|2,0,0]=4 43 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,1,0|2,0,0]=4 44 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,1,0|2,0,0]=4 45 B9R1.138 CC1(C)COC(=O)C1=O YMDB00856 [0,1,0,1,0,0|0,0,1]=3 46 B9R1.138 CC1(C)COC(=O)[C@@H]1O YMDB00796 [0,1,0,1,0,0|0,0,0]=2 47 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,0,0,0,2,0|1,0,1]=4 48 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,0,0,0,2,0|1,0,0]=3 49 B5R0.5 CC(C)C(=O)O YMDB01320 [0,0,0,0,2,0|1,0,0]=3 50 B5R0.5 CC(C)C(C)O YMDB01346 [0,0,0,0,2,0|0,0,2]=4 51 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,0,0,0,2,0|2,0,0]=4 52 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,0,0,0,2,0|2,0,0]=4 53 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,0,0,0,2,0|2,0,0]=4 54 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,0,0,2,0|2,0,0]=4