0 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [0,0,0,0,0,0|1,0,0]=1 1 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [0,0,0,0,0,0|2,0,0]=2 4 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [0,0,0,0,0,0|2,0,0]=2 5 B8R0.8 N[C@@H](CCC=O)C(=O)O YMDB00918 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.4 CCCCCC(=O)O YMDB01424 [1,0,0,0,0,0|0,0,0]=1 7 B7R0.4 CCCCCC(C)=O YMDB01337 [1,0,0,0,0,0|1,0,0]=2 8 B7R0.4 CCCCCC(C)O YMDB01343 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,0,0,0,0,0|1,0,0]=2 11 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,0,0,0,0,0|1,0,0]=2 12 B7R0.5 NC(CCS)C(=O)O YMDB00371 [1,0,0,0,0,0|2,0,0]=3 13 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [1,0,0,0,0,0|2,0,0]=3 15 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [1,0,0,0,0,0|2,0,0]=3 16 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YMDB00652 [0,1,0,0,0,0|2,0,1]=4 17 B9R0.7 CC(CCC(=O)O)C(=O)O YMDB01573 [0,1,0,0,0,0|1,0,1]=3 18 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O YMDB00347 [0,1,0,0,0,0|2,0,0]=3 19 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O YMDB00035 [0,1,0,0,0,0|2,0,0]=3 20 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O YMDB00990 [0,1,0,0,0,0|2,0,1]=4 21 B9R0.7 NC(=O)CC[C@H](N)C(=O)O YMDB00002 [0,1,0,0,0,0|2,0,1]=4 22 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O YMDB00271 [0,1,0,0,0,0|2,0,1]=4 23 B9R0.7 O=C(O)CCC(O)C(=O)O YMDB00059 [0,1,0,0,0,0|2,0,1]=4 24 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O YMDB00720 [0,1,0,0,0,0|2,0,1]=4 25 B9R0.47 NC(CCCC=O)C(=O)O YMDB00346 [0,1,0,0,0,0|1,0,1]=3 26 B9R0.47 NCCCC[C@H](N)C(=O)O YMDB00330 [0,1,0,0,0,0|1,0,0]=2 27 B9R0.47 N[C@@H](CCCC=O)C(=O)O YMDB00721 [0,1,0,0,0,0|1,0,1]=3 28 B9R1.6 O=C(O)C1CCCCN1 YMDB01675 [0,0,0,1,0,0|1,0,0]=2 29 B9R1.35 O=C(O)C1CC(O)C=N1 YMDB00718 [0,0,0,1,0,0|2,0,1]=4 30 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 YMDB00723 [0,0,0,1,0,0|2,0,0]=3 31 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,0,0,1,0,0|2,0,1]=4 32 B6R0.4 CC(C)CCCO YMDB01348 [2,0,0,0,0,0|1,0,1]=4 33 B6R0.4 CCCCC(=O)O YMDB01484 [2,0,0,0,0,0|0,0,0]=2 34 B6R0.4 CCCCC(C)O YMDB01793 [2,0,0,0,0,0|0,0,0]=2 35 B6R0.4 CCCOC(C)=O YMDB01390 [2,0,0,0,0,0|1,0,1]=4 36 B6R0.4 NCCCC(=O)O YMDB00335 [2,0,0,0,0,0|1,0,0]=3 37 B6R0.4 O=CCCC(=O)O YMDB00236 [2,0,0,0,0,0|1,0,1]=4 38 B6R0.6 CCCCCC=O YMDB01759 [2,0,0,0,0,0|0,0,0]=2 39 B6R0.6 CCCCCCO YMDB01473 [2,0,0,0,0,0|0,0,1]=3 40 B6R0.6 CCC\C=C/C=O YMDB01655 [2,0,0,0,0,0|0,0,2]=4 41 B6R0.6 CCOCCCO YMDB01423 [2,0,0,0,0,0|1,0,1]=4 42 B6R0.3 CC(CN)C(=O)O YMDB01560 [2,0,0,0,0,0|1,0,0]=3 43 B6R0.3 CCC(=O)C(=O)O YMDB00071 [2,0,0,0,0,0|1,0,1]=4 44 B6R0.3 CCC(C)C(=O)O YMDB01587 [2,0,0,0,0,0|0,0,0]=2 45 B6R0.3 CCC(O)C(=O)O YMDB00441 [2,0,0,0,0,0|1,0,0]=3 46 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [2,0,0,0,0,0|1,0,0]=3 47 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [2,0,0,0,0,0|1,0,0]=3 48 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.3 O=C(O)C(O)CO YMDB02321 [2,0,0,0,0,0|2,0,0]=4 53 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [2,0,0,0,0,0|2,0,0]=4 54 B8R0.6 C=CC(O)CCCCC YMDB01352 [1,1,0,0,0,0|2,0,0]=4 55 B8R0.11 CCCCC(CC)CO YMDB01330 [1,1,0,0,0,0|0,0,1]=3 56 B8R0.7 CC(=O)NCCCCN YMDB00738 [1,1,0,0,0,0|2,0,0]=4 57 B8R0.7 CCCCCCC(=O)O YMDB01705 [1,1,0,0,0,0|0,0,0]=2 58 B8R0.7 CCCCCOC(C)=O YMDB01471 [1,1,0,0,0,0|1,0,0]=3 59 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [1,1,0,0,0,0|2,0,0]=4 60 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [1,1,0,0,0,0|0,0,1]=3 61 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [1,1,0,0,0,0|1,0,0]=3 62 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [1,1,0,0,0,0|1,0,0]=3 63 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [1,1,0,0,0,0|1,0,1]=4 64 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [1,1,0,0,0,0|1,0,0]=3 65 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO YMDB00494 [1,1,0,0,0,0|2,0,0]=4 66 B8R0.23 CC(=O)N[C@@H](C)C(=O)O YMDB01758 [1,1,0,0,0,0|1,0,1]=4 67 B8R0.23 CC(=O)N[C@H](C)C(=O)O YMDB00855 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [1,1,0,0,0,0|1,0,0]=3 70 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [1,1,0,0,0,0|1,0,0]=3 71 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [1,1,0,0,0,0|1,0,0]=3 72 B10R0.82 NC[C@H](O)CC[C@H](N)C(=O)O YMDB01562 [0,2,0,0,0,0|1,0,0]=3 73 B10R0.19 CCOC(=O)C(N)CCSC YMDB01686 [0,2,0,0,0,0|2,0,0]=4 74 B10R0.98 CC(=O)OCC[C@H](N)C(=O)O YMDB00158 [0,2,0,0,0,0|1,0,1]=4 75 B10R0.98 N[C@@H](CCCC(=O)O)C(=O)O YMDB00999 [0,2,0,0,0,0|1,0,1]=4 76 B8R1.50 CC1SSC(C)C1=O YMDB01454 [1,0,0,1,0,0|2,0,0]=4 77 B8R1.7 O=C(O)C1CCC=N1 YMDB00243 [1,0,0,1,0,0|1,0,1]=4 78 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [1,0,0,1,0,0|1,0,0]=3 79 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [1,0,0,1,0,0|1,0,0]=3 80 B10R1.34 O=C1O[C@@H](CO)[C@@H](O)[C@@H]1O YMDB00865 [0,1,0,1,0,0|2,0,0]=4 81 B10R1.34 O=C1O[C@H](CO)[C@@H](O)[C@@H]1O YMDB00014 [0,1,0,1,0,0|2,0,0]=4