0 B8R0.23 C=C(CC(=O)O)C(=O)O YMDB00716 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.23 CC(=O)N[C@@H](C)C(=O)O YMDB01758 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.23 CC(=O)N[C@H](C)C(=O)O YMDB00855 [0,0,0,0,0,0|3,0,0]=3 3 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,0,0,0,0,0|2,0,1]=3 5 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.23 N=C(CC(=O)O)C(=O)O YMDB00596 [0,0,0,0,0,0|1,0,2]=3 7 B8R0.23 N=C(O)NC(O)C(=O)O YMDB01042 [0,0,0,0,0,0|2,0,2]=4 8 B8R0.23 NC(=O)C[C@@H](N)C(=O)O YMDB00849 [0,0,0,0,0,0|0,0,0]=0 9 B8R0.23 NC(=O)C[C@H](N)C(=O)O YMDB00226 [0,0,0,0,0,0|0,0,0]=0 10 B8R0.23 NC(=O)N[C@@H](O)C(=O)O YMDB00377 [0,0,0,0,0,0|2,0,0]=2 11 B8R0.23 N[C@@H](CC(=O)O)C(=O)O YMDB00896 [0,0,0,0,0,0|1,0,0]=1 12 B8R0.23 O=C(O)CC(=O)C(=O)O YMDB00235 [0,0,0,0,0,0|2,0,1]=3 13 B8R0.23 O=C(O)C[C@H](O)C(=O)O YMDB00280 [0,0,0,0,0,0|2,0,0]=2 14 B8R0.23 O=C([O-])C[C@H](O)C(=O)[O-] YMDB01064 [0,0,0,0,0,0|2,0,1]=3 15 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.5 NC(CCS)C(=O)O YMDB00371 [1,0,0,0,0,0|0,1,1]=3 18 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [1,0,0,0,0,0|0,0,0]=1 19 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [1,0,0,0,0,0|0,0,2]=3 20 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [1,0,0,0,0,0|0,1,1]=3 21 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [1,0,0,0,0,0|1,0,0]=2 22 B7R0.6 O=C(O)\C=C\C(=O)O YMDB00101 [1,0,0,0,0,0|1,0,2]=4 23 B9R0.11 CC(O)(CC(=O)O)C(=O)O YMDB01584 [0,1,0,0,0,0|2,0,0]=3 24 B9R0.39 CC(=O)NC(CO)C(=O)O YMDB00810 [0,1,0,0,0,0|3,0,0]=4 25 B9R0.39 CC(=O)N[C@H](CS)C(=O)O YMDB00820 [0,1,0,0,0,0|3,0,0]=4 26 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O YMDB00720 [0,1,0,0,0,0|1,0,1]=3 27 B9R0.79 N[C@H](C(=O)O)[C@H](O)C(=O)O YMDB00166 [0,1,0,0,0,0|1,0,0]=2 28 B9R0.79 O=C(O)C(O)C(O)C(=O)O YMDB01788 [0,1,0,0,0,0|2,0,0]=3 29 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 YMDB00723 [0,0,0,1,0,0|1,0,2]=4 30 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,0,0,1,0,0|3,0,0]=4 31 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,0,0,0,1,0|1,0,0]=2 32 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,0,0,0,1,0|2,0,0]=3 33 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,0,0,0,1,0|2,0,1]=4 34 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,0,0,0,1,0|2,0,1]=4 35 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,0,0,0,1,0|1,0,2]=4 36 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,0,0,0,1,0|1,0,2]=4 37 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,0,0,0,1,0|1,0,2]=4 38 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YMDB00652 [0,0,0,0,0,1|1,0,0]=2 39 B9R0.7 CC(CCC(=O)O)C(=O)O YMDB01573 [0,0,0,0,0,1|2,0,0]=3 40 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O YMDB00347 [0,0,0,0,0,1|3,0,0]=4 41 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O YMDB00035 [0,0,0,0,0,1|2,0,0]=3 42 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O YMDB00990 [0,0,0,0,0,1|0,0,0]=1 43 B9R0.7 NC(=O)CC[C@H](N)C(=O)O YMDB00002 [0,0,0,0,0,1|0,0,0]=1 44 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O YMDB00271 [0,0,0,0,0,1|1,0,0]=2 45 B9R0.7 O=C(O)CCC(=O)C(=O)O YMDB00153 [0,0,0,0,0,1|2,0,1]=4 46 B9R0.7 O=C(O)CCC(O)C(=O)O YMDB00059 [0,0,0,0,0,1|2,0,0]=3 47 B6R0.2 CC(O)CC(=O)O YMDB01561 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.4 CCCCC(=O)O YMDB01484 [2,0,0,0,0,0|1,0,1]=4 49 B6R0.4 NCCCC(=O)O YMDB00335 [2,0,0,0,0,0|0,0,1]=3 50 B6R0.4 O=CCCC(=O)O YMDB00236 [2,0,0,0,0,0|0,0,0]=2 51 B6R0.3 CC(CN)C(=O)O YMDB01560 [2,0,0,0,0,0|1,0,0]=3 52 B6R0.3 CCC(C)C(=O)O YMDB01587 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.3 CCC(O)C(=O)O YMDB00441 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [2,0,0,0,0,0|0,0,1]=3 55 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [2,0,0,0,0,0|1,0,1]=4 56 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [2,0,0,0,0,0|0,0,0]=2 57 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [2,0,0,0,0,0|0,0,1]=3 58 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [2,0,0,0,0,0|0,1,0]=3 59 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [2,0,0,0,0,0|0,0,1]=3 60 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [2,0,0,0,0,0|0,1,0]=3 61 B6R0.3 O=C(O)C(O)CO YMDB02321 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [2,0,0,0,0,0|1,0,1]=4 63 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [1,1,0,0,0,0|1,0,1]=4 64 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [1,1,0,0,0,0|0,1,1]=4 65 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [1,1,0,0,0,0|0,1,1]=4 66 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [1,1,0,0,0,0|0,0,1]=3 67 B8R0.8 N[C@@H](CCC=O)C(=O)O YMDB00918 [1,1,0,0,0,0|0,0,0]=2 68 B8R0.9 N#CC(N)CCC(=O)O YMDB00784 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [1,1,0,0,0,0|0,0,0]=2 70 B8R0.37 CC(=O)C(C)(O)C(=O)O YMDB00394 [0,1,0,0,1,0|2,0,0]=4 71 B8R0.37 CC(=O)[C@](C)(O)C(=O)O YMDB00177 [0,1,0,0,1,0|2,0,0]=4 72 B10R0.82 NC[C@H](O)CC[C@H](N)C(=O)O YMDB01562 [0,1,0,0,0,1|0,0,2]=4 73 B10R0.92 NC(COP(=O)(O)O)C(=O)O YMDB00076 [0,1,0,0,0,1|2,0,0]=4 74 B10R0.92 N[C@@H](COP(=O)(O)O)C(=O)O YMDB00761 [0,1,0,0,0,1|2,0,0]=4 75 B10R0.93 N[C@@H](C[C@@H](O)C(=O)O)C(=O)O YMDB00719 [0,1,0,0,0,1|1,0,0]=3 76 B10R0.93 O=C(O)C(=O)CC(O)C(=O)O YMDB00722 [0,1,0,0,0,1|2,0,0]=4 77 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [1,0,0,1,0,0|1,0,1]=4 78 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [1,0,0,1,0,0|1,0,1]=4 79 B10R0.98 CC(=O)OCC[C@H](N)C(=O)O YMDB00158 [0,0,0,0,0,2|1,0,0]=3 80 B10R0.98 N[C@@H](CCCC(=O)O)C(=O)O YMDB00999 [0,0,0,0,0,2|1,0,0]=3