0 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,0,0,0,0,0|1,0,2]=3 1 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,0,0,0,0,0|1,0,1]=2 2 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,0,0,0,0,0|0,0,2]=2 3 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,0,0,0,0,0|0,0,0]=0 4 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,0,0,0,0,0|1,0,1]=2 5 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO YMDB00494 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [1,0,0,0,0,0|3,0,0]=4 7 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [1,0,0,0,0,0|1,0,0]=2 8 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,0,0,0,0,0|0,0,2]=3 9 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.5 CCOC(=O)C(C)O YMDB01429 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.5 NC(CCS)C(=O)O YMDB00371 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.10 CCC(=O)C(O)CC YMDB00804 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [1,0,0,0,0,0|0,0,0]=1 16 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [1,0,0,0,0,0|0,0,2]=3 17 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [1,0,0,0,0,0|1,0,1]=3 18 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [1,0,0,0,0,0|1,0,1]=3 19 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [1,0,0,0,0,0|2,0,1]=4 21 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [1,0,0,0,0,0|2,0,1]=4 22 B9R0.32 CC(C)(CO)C(=O)C(=O)O YMDB00093 [0,1,0,0,0,0|1,0,0]=2 23 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O YMDB00376 [0,1,0,0,0,0|1,0,2]=4 24 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)O YMDB00068 [0,1,0,0,0,0|0,0,2]=3 25 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)[O-] YMDB01091 [0,1,0,0,0,0|0,0,3]=4 26 B9R1.37 CC1=C(O)C(=O)OC1C YMDB01572 [0,0,0,1,0,0|0,0,2]=3 27 B6R0.1 CCC(C)CCO YMDB01428 [2,0,0,0,0,0|0,0,2]=4 28 B6R0.1 CCCC(=O)OC YMDB01743 [2,0,0,0,0,0|2,0,0]=4 29 B6R0.2 CC(C)CC(=O)O YMDB01606 [2,0,0,0,0,0|0,0,1]=3 30 B6R0.2 CC(O)CC(=O)O YMDB01561 [2,0,0,0,0,0|1,0,1]=4 31 B6R0.4 CCCCC(=O)O YMDB01484 [2,0,0,0,0,0|0,0,1]=3 32 B6R0.4 CCCOC(C)=O YMDB01390 [2,0,0,0,0,0|2,0,0]=4 33 B6R0.4 NCCCC(=O)O YMDB00335 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.3 CC(CN)C(=O)O YMDB01560 [2,0,0,0,0,0|1,0,0]=3 35 B6R0.3 CCC(=O)C(=O)O YMDB00071 [2,0,0,0,0,0|0,0,0]=2 36 B6R0.3 CCC(=O)C(C)=O YMDB01434 [2,0,0,0,0,0|1,0,0]=3 37 B6R0.3 CCC(C)C(=O)O YMDB01587 [2,0,0,0,0,0|0,0,0]=2 38 B6R0.3 CCC(O)C(=O)O YMDB00441 [2,0,0,0,0,0|1,0,0]=3 39 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [2,0,0,0,0,0|1,0,0]=3 40 B6R0.3 COC(=O)C(C)C YMDB01748 [2,0,0,0,0,0|2,0,0]=4 41 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [2,0,0,0,0,0|1,0,0]=3 42 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.3 O=C(O)C(O)CO YMDB02321 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [2,0,0,0,0,0|2,0,0]=4 48 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [1,1,0,0,0,0|1,0,1]=4 49 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [1,1,0,0,0,0|0,0,0]=2 50 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [1,1,0,0,0,0|1,0,1]=4 51 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [1,1,0,0,0,0|1,0,1]=4 52 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [1,1,0,0,0,0|1,0,1]=4 53 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O YMDB00063 [1,1,0,0,0,0|0,0,2]=4 54 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [1,0,0,1,0,0|2,0,0]=4 55 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [1,0,0,1,0,0|2,0,0]=4 56 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [1,0,0,1,0,0|1,0,1]=4 57 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [1,0,0,1,0,0|1,0,1]=4 58 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [1,0,0,1,0,0|0,0,2]=4 59 B8R0.9 CCC(C)COC(C)=O YMDB00568 [1,0,0,0,0,1|1,0,1]=4 60 B10R0.57 N[C@@H](CS)C(=O)NCC(=O)O YMDB00690 [0,0,0,0,0,2|2,0,0]=4