0 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.6 O=C(O)\C=C\C(=O)O YMDB00101 [0,0,0,0,0,0|0,0,2]=2 2 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,0,0,0,0|1,0,1]=3 3 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,0,0,0,0|1,0,1]=3 4 B6R0.4 O=CCCC(=O)O YMDB00236 [1,0,0,0,0,0|0,0,0]=1 5 B8R0.9 N#CC(N)CCC(=O)O YMDB00784 [0,1,0,0,0,0|2,0,1]=4 6 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [0,1,0,0,0,0|1,0,0]=2 7 B8R0.23 C=C(CC(=O)O)C(=O)O YMDB00716 [0,1,0,0,0,0|0,0,1]=2 8 B8R0.23 CC(=O)N[C@@H](C)C(=O)O YMDB01758 [0,1,0,0,0,0|2,0,0]=3 9 B8R0.23 CC(=O)N[C@H](C)C(=O)O YMDB00855 [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|2,0,1]=4 11 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,1,0,0,0,0|2,0,1]=4 12 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.23 N=C(CC(=O)O)C(=O)O YMDB00596 [0,1,0,0,0,0|0,0,1]=2 14 B8R0.23 N=C(O)NC(O)C(=O)O YMDB01042 [0,1,0,0,0,0|2,0,0]=3 15 B8R0.23 NC(=O)C[C@@H](N)C(=O)O YMDB00849 [0,1,0,0,0,0|1,0,0]=2 16 B8R0.23 NC(=O)C[C@H](N)C(=O)O YMDB00226 [0,1,0,0,0,0|1,0,0]=2 17 B8R0.23 NC(=O)N[C@@H](O)C(=O)O YMDB00377 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.23 N[C@@H](CC(=O)O)C(=O)O YMDB00896 [0,1,0,0,0,0|0,0,0]=1 19 B8R0.23 O=C(O)CC(=O)C(=O)O YMDB00235 [0,1,0,0,0,0|0,0,1]=2 20 B8R0.23 O=C(O)C[C@H](O)C(=O)O YMDB00280 [0,1,0,0,0,0|0,0,0]=1 21 B8R0.23 O=C([O-])C[C@H](O)C(=O)[O-] YMDB01064 [0,1,0,0,0,0|0,0,2]=3 22 B8R0.29 O=C(O)COP(=O)(O)O YMDB00858 [0,1,0,0,0,0|2,0,0]=3 23 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,0,0,1,0|2,0,1]=4 24 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,0,0,1,0|1,0,1]=3 25 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,0,0,0,1,0|2,0,0]=3 26 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,0,0,0,1,0|0,0,0]=1 27 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,0,0,0,0,1|3,0,0]=4 28 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|0,0,1]=3 29 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|1,0,0]=3 30 B5R0.2 CSCCC=O YMDB01466 [2,0,0,0,0,0|2,0,0]=4 31 B5R0.2 NCCCC=O YMDB00587 [2,0,0,0,0,0|1,0,1]=4 32 B7R0.3 COC(=O)CCSC YMDB01750 [1,1,0,0,0,0|2,0,0]=4 33 B7R0.4 CC(=O)NCCC=O YMDB00315 [1,1,0,0,0,0|1,0,0]=3 34 B7R0.4 CCCCCC(=O)O YMDB01424 [1,1,0,0,0,0|1,0,1]=4 35 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,1,0,0,0,0|1,0,1]=4 36 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,1,0,0,0,0|1,0,1]=4 37 B7R0.5 NC(CCS)C(=O)O YMDB00371 [1,1,0,0,0,0|0,1,1]=4 38 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [1,1,0,0,0,0|0,0,0]=2 39 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [1,1,0,0,0,0|0,0,1]=3 40 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [1,1,0,0,0,0|0,1,1]=4 41 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,1,0|1,0,0]=3 42 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,1,0,0,1,0|0,0,0]=2 43 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,1,0|1,0,1]=4 44 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,1,0|1,0,1]=4 45 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,1,0|1,0,1]=4 46 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YMDB00652 [0,1,0,0,0,1|1,0,0]=3 47 B9R0.7 CC(CCC(=O)O)C(=O)O YMDB01573 [0,1,0,0,0,1|0,0,0]=2 48 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O YMDB00035 [0,1,0,0,0,1|2,0,0]=4 49 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O YMDB00990 [0,1,0,0,0,1|1,0,0]=3 50 B9R0.7 NC(=O)CC[C@H](N)C(=O)O YMDB00002 [0,1,0,0,0,1|1,0,0]=3 51 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O YMDB00271 [0,1,0,0,0,1|0,0,0]=2 52 B9R0.7 O=C(O)CCC(=O)C(=O)O YMDB00153 [0,1,0,0,0,1|0,0,0]=2 53 B9R0.7 O=C(O)CCC(O)C(=O)O YMDB00059 [0,1,0,0,0,1|0,0,0]=2 54 B9R0.21 O=C(CO)COP(=O)(O)O YMDB00322 [0,2,0,0,0,0|2,0,0]=4 55 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O YMDB00720 [0,2,0,0,0,0|0,0,1]=3 56 B9R0.48 CCOC(=O)CCC(=O)O YMDB01402 [0,2,0,0,0,0|0,0,0]=2 57 B9R0.11 CC(O)(CC(=O)O)C(=O)O YMDB01584 [0,2,0,0,0,0|0,0,0]=2 58 B9R0.39 CC(=O)NC(CO)C(=O)O YMDB00810 [0,2,0,0,0,0|2,0,0]=4 59 B9R0.39 CC(=O)N[C@H](CS)C(=O)O YMDB00820 [0,2,0,0,0,0|2,0,0]=4 60 B9R0.79 N[C@H](C(=O)O)[C@H](O)C(=O)O YMDB00166 [0,2,0,0,0,0|0,0,0]=2 61 B9R0.79 O=C(O)C(O)C(O)C(=O)O YMDB01788 [0,2,0,0,0,0|0,0,0]=2 62 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 YMDB00723 [0,0,0,1,0,1|1,0,1]=4 63 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,0,0,1,0,1|1,0,0]=3 64 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,0,0,0,2,0|1,0,0]=3 65 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,0,0,0,2,0|2,0,0]=4 66 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,0,0,0,2,0|1,0,1]=4 67 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,0,0,2,0|1,0,1]=4 68 B9R0.55 CC(=O)NCCCC(=O)O YMDB00489 [0,0,0,0,0,2|1,0,0]=3 69 B9R0.55 NC(N)=NCCCC(=O)O YMDB00585 [0,0,0,0,0,2|2,0,0]=4