0 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,0,0,0,0,0|0,0,1]=1 2 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,0,0,0,0,0|1,0,0]=2 3 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,0,0,0,0,0|2,0,0]=3 4 B6R0.2 O=C(O)CC(=O)O YMDB01566 [1,0,0,0,0,0|3,0,0]=4 5 B6R0.5 C[N+](C)(C)CCO YMDB00227 [1,0,0,0,0,0|0,0,1]=2 6 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O YMDB00063 [0,1,0,0,0,0|2,0,0]=3 7 B8R0.27 CC(C)(O)[C@@H](O)C(=O)[O-] YMDB01070 [0,1,0,0,0,0|2,0,1]=4 8 B6R0.7 CC(O)C(C)(C)C YMDB01341 [0,0,0,0,1,0|2,0,1]=4 9 B5R0.1 CC(C)CC=O YMDB00499 [2,0,0,0,0,0|1,0,0]=3 10 B5R0.1 CC(C)CCO YMDB00570 [2,0,0,0,0,0|1,0,1]=4 11 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|1,0,0]=3 12 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|2,0,0]=4 13 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [1,1,0,0,0,0|2,0,0]=4 14 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [1,1,0,0,0,0|1,0,1]=4 15 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [1,1,0,0,0,0|1,0,0]=3 16 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [1,1,0,0,0,0|1,0,0]=3 17 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [1,1,0,0,0,0|1,0,0]=3 18 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [1,1,0,0,0,0|2,0,0]=4 19 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [1,1,0,0,0,0|2,0,0]=4 20 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [1,1,0,0,0,0|2,0,0]=4 21 B9R0.32 CC(C)(CO)C(=O)C(=O)O YMDB00093 [0,2,0,0,0,0|1,0,1]=4 22 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O YMDB00376 [0,2,0,0,0,0|1,0,0]=3 23 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)O YMDB00068 [0,2,0,0,0,0|2,0,0]=4 24 B9R0.58 C[C@@](O)(CCO)CC(=O)O YMDB00707 [0,2,0,0,0,0|2,0,0]=4 25 B9R1.138 CC1(C)COC(=O)C1=O YMDB00856 [0,1,0,1,0,0|1,0,1]=4 26 B9R1.138 CC1(C)COC(=O)[C@@H]1O YMDB00796 [0,1,0,1,0,0|1,0,0]=3 27 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,0,0,0,1,0|2,0,0]=4 28 B5R0.5 CC(C)C(=O)O YMDB01320 [1,0,0,0,1,0|1,0,0]=3 29 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,0,0,0,1,0|2,0,0]=4 30 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,0,0,0,1,0|2,0,0]=4 31 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,0,0,0,1,0|2,0,0]=4 32 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,0,0,0,1,0|2,0,0]=4 33 B7R0.6 CC(=O)OCC(C)C YMDB00572 [1,0,0,0,0,1|2,0,0]=4 34 B7R0.6 CC(=O)OCC(C)C YMDB01589 [1,0,0,0,0,1|2,0,0]=4