0 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,0,0,0,0,0|0,0,0]=0 2 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,0,0,0,0,0|0,0,2]=2 3 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,0,0,0,0,0|1,0,1]=2 4 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,0,0,0,0,0|1,0,1]=2 5 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,0,0,0,0,0|0,0,1]=2 9 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,0,0,0,0,0|1,0,1]=3 10 B6R0.3 CC(CN)C(=O)O YMDB01560 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.3 CCC(=O)C(=O)O YMDB00071 [1,0,0,0,0,0|0,0,0]=1 12 B6R0.3 CCC(=O)C(C)=O YMDB01434 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,0,0,0,0,0|0,0,2]=3 15 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.3 COC(=O)C(C)C YMDB01748 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.3 O=C(O)C(O)CO YMDB02321 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [1,0,0,0,0,0|1,0,2]=4 24 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,1,0,0,0,0|1,0,2]=4 25 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,1,0,0,0,0|1,0,1]=3 26 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,1,0,0,0,0|0,0,2]=3 27 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,0,0,0,0|0,0,0]=1 28 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO YMDB00494 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O YMDB00063 [0,1,0,0,0,0|0,0,2]=3 31 B8R0.27 CC(C)(O)[C@@H](O)C(=O)[O-] YMDB01070 [0,1,0,0,0,0|0,0,3]=4 32 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,0,0,1,0,0|1,0,2]=4 33 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,0,0,0,0,1|0,0,0]=1 34 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,0,0,0,0,1|0,0,2]=3 35 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,0,0,0,0,1|1,0,1]=3 36 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,0,0,0,0,1|1,0,1]=3 37 B8R0.23 O=C(O)CC(=O)C(=O)O YMDB00235 [0,0,0,0,0,1|2,0,1]=4 38 B5R0.1 CC(C)CC=O YMDB00499 [2,0,0,0,0,0|0,0,1]=3 39 B5R0.1 CC(C)CCO YMDB00570 [2,0,0,0,0,0|0,0,2]=4 40 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|0,0,1]=3 41 B5R0.1 CCOC(C)=O YMDB00569 [2,0,0,0,0,0|2,0,0]=4 42 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|1,0,1]=4 43 B5R0.3 CCC(C)C=O YMDB00485 [2,0,0,0,0,0|1,0,1]=4 44 B5R0.3 O=C(CO)CO YMDB00018 [2,0,0,0,0,0|1,0,1]=4 45 B5R0.5 CC(=O)C(=O)O YMDB00175 [2,0,0,0,0,0|0,0,0]=2 46 B5R0.5 CC(=O)C(C)=O YMDB00367 [2,0,0,0,0,0|1,0,0]=3 47 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [2,0,0,0,0,0|1,0,1]=4 48 B5R0.5 CC(C)C(=O)O YMDB01320 [2,0,0,0,0,0|0,0,0]=2 49 B5R0.5 CC(C)C(C)O YMDB01346 [2,0,0,0,0,0|1,0,1]=4 50 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [2,0,0,0,0,0|1,0,0]=3 51 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [2,0,0,0,0,0|1,0,0]=3 52 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [2,0,0,0,0,0|1,0,0]=3 53 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [2,0,0,0,0,0|1,0,0]=3 54 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [1,1,0,0,0,0|1,0,1]=4 55 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [1,1,0,0,0,0|2,0,0]=4 56 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [1,1,0,0,0,0|1,0,0]=3 57 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,1,0,0,0,0|0,0,2]=4 58 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,1,0,0,0,0|1,0,1]=4 59 B7R0.5 CCOC(=O)C(C)O YMDB01429 [1,1,0,0,0,0|1,0,1]=4 60 B7R0.5 NC(CCS)C(=O)O YMDB00371 [1,1,0,0,0,0|1,0,1]=4 61 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [1,1,0,0,0,0|1,0,1]=4 62 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [1,1,0,0,0,0|1,0,1]=4 63 B7R0.10 CCC(=O)C(O)CC YMDB00804 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [1,1,0,0,0,0|1,0,1]=4 65 B9R0.32 CC(C)(CO)C(=O)C(=O)O YMDB00093 [0,2,0,0,0,0|0,0,0]=2 66 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O YMDB00376 [0,2,0,0,0,0|0,0,2]=4 67 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)O YMDB00068 [0,2,0,0,0,0|0,0,2]=4 68 B9R1.37 CC1=C(O)C(=O)C(C)O1 YMDB01694 [0,1,0,1,0,0|2,0,0]=4 69 B9R1.37 CC1=C(O)C(=O)OC1C YMDB01572 [0,1,0,1,0,0|0,0,2]=4 70 B9R1.138 CC1(C)COC(=O)C1=O YMDB00856 [0,1,0,1,0,0|0,0,0]=2 71 B9R1.138 CC1(C)COC(=O)[C@@H]1O YMDB00796 [0,1,0,1,0,0|0,0,2]=4 72 B7R0.6 CC(=O)OCC(C)C YMDB00572 [1,0,0,0,0,1|1,0,1]=4 73 B7R0.6 CC(=O)OCC(C)C YMDB01589 [1,0,0,0,0,1|1,0,1]=4