0 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,0,0,0,0,0|1,0,1]=2 1 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,0,0,0,0,0|1,0,1]=2 4 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,0,0,0,0,0|0,0,0]=0 5 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO YMDB00494 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,0,0,0,0,0|1,0,0]=2 8 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,0,0,0,0,0|0,0,0]=1 9 B7R0.5 NC(CCS)C(=O)O YMDB00371 [1,0,0,0,0,0|1,0,0]=2 10 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [1,0,0,0,0,0|1,0,1]=3 11 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [1,0,0,0,0,0|1,0,0]=2 12 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [1,0,0,0,0,0|1,0,0]=2 13 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [1,0,0,0,0,0|1,0,1]=3 14 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [1,0,0,0,0,0|1,0,1]=3 15 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [1,0,0,0,0,0|1,0,0]=2 16 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [1,0,0,0,0,0|0,0,0]=1 17 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [1,0,0,0,0,0|0,0,0]=1 18 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [1,0,0,0,0,0|1,0,0]=2 19 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [1,0,0,0,0,0|1,0,0]=2 20 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [1,0,0,0,0,0|1,0,0]=2 21 B9R0.27 [C@@H](O)(C(=O)CO)[C@H](O)CO YMDB00161 [0,1,0,0,0,0|3,0,0]=4 22 B9R0.32 CC(C)(CO)C(=O)C(=O)O YMDB00093 [0,1,0,0,0,0|2,0,1]=4 23 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O YMDB00376 [0,1,0,0,0,0|2,0,0]=3 24 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)O YMDB00068 [0,1,0,0,0,0|1,0,0]=2 25 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)[O-] YMDB01091 [0,1,0,0,0,0|1,0,1]=3 26 B9R0.79 N[C@H](C(=O)O)[C@H](O)C(=O)O YMDB00166 [0,1,0,0,0,0|2,0,1]=4 27 B9R1.37 CC1=C(O)C(=O)OC1C YMDB01572 [0,0,0,1,0,0|1,0,2]=4 28 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O YMDB00720 [0,0,0,0,0,1|2,0,1]=4 29 B6R0.1 CCC(C)CCO YMDB01428 [2,0,0,0,0,0|0,0,1]=3 30 B6R0.2 CC(C)CC(=O)O YMDB01606 [2,0,0,0,0,0|0,0,0]=2 31 B6R0.2 CC(O)CC(=O)O YMDB01561 [2,0,0,0,0,0|1,0,0]=3 32 B6R0.4 CCCCC(=O)O YMDB01484 [2,0,0,0,0,0|0,0,0]=2 33 B6R0.4 CCCCC(C)O YMDB01793 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.4 CCCOC(C)=O YMDB01390 [2,0,0,0,0,0|2,0,0]=4 35 B6R0.4 NCCCC(=O)O YMDB00335 [2,0,0,0,0,0|1,0,0]=3 36 B6R0.4 O=CCCC(=O)O YMDB00236 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.3 CC(CN)C(=O)O YMDB01560 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.3 CCC(=O)C(=O)O YMDB00071 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.3 CCC(C)C(=O)O YMDB01587 [2,0,0,0,0,0|1,0,0]=3 40 B6R0.3 CCC(O)C(=O)O YMDB00441 [2,0,0,0,0,0|1,0,0]=3 41 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [2,0,0,0,0,0|0,0,0]=2 42 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [2,0,0,0,0,0|1,0,1]=4 44 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [2,0,0,0,0,0|1,0,0]=3 45 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [2,0,0,0,0,0|1,0,0]=3 46 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [2,0,0,0,0,0|1,0,0]=3 47 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [2,0,0,0,0,0|1,0,0]=3 48 B6R0.3 O=C(O)C(O)CO YMDB02321 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [2,0,0,0,0,0|2,0,0]=4 50 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [1,1,0,0,0,0|0,0,0]=2 51 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [1,1,0,0,0,0|1,0,1]=4 52 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [1,1,0,0,0,0|0,0,0]=2 53 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [1,1,0,0,0,0|0,0,0]=2 54 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [1,1,0,0,0,0|0,0,0]=2 55 B8R0.8 N[C@@H](CCC=O)C(=O)O YMDB00918 [1,1,0,0,0,0|0,0,1]=3 56 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O YMDB00063 [1,1,0,0,0,0|1,0,0]=3 57 B8R0.27 CC(C)(O)[C@@H](O)C(=O)[O-] YMDB01070 [1,1,0,0,0,0|1,0,1]=4 58 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [1,0,0,1,0,0|2,0,0]=4 59 B8R1.7 O=C(O)C1CCC=N1 YMDB00243 [1,0,0,1,0,0|0,0,2]=4 60 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [1,0,0,1,0,0|0,0,0]=2 61 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [1,0,0,1,0,0|0,0,0]=2 62 B10R1.34 O=C1O[C@@H](CO)[C@@H](O)[C@@H]1O YMDB00865 [0,1,0,1,0,0|2,0,0]=4 63 B10R1.34 O=C1O[C@H](CO)[C@@H](O)[C@@H]1O YMDB00014 [0,1,0,1,0,0|2,0,0]=4 64 B8R0.9 CCC(C)COC(C)=O YMDB00568 [1,0,0,0,0,1|1,0,0]=3 65 B10R0.82 NC[C@H](O)CC[C@H](N)C(=O)O YMDB01562 [0,0,0,0,0,2|2,0,0]=4