0 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 O=C(O)\C=C\C(=O)O YMDB00101 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.4 CC(C)CCCO YMDB01348 [1,0,0,0,0,0|0,0,3]=4 5 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,0,0,0,0|0,0,2]=3 6 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,0,0,0,0|1,0,2]=4 7 B6R0.4 O=CCCC(=O)O YMDB00236 [1,0,0,0,0,0|1,0,1]=3 8 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [0,1,0,0,0,0|1,0,1]=3 9 B8R0.23 C=C(CC(=O)O)C(=O)O YMDB00716 [0,1,0,0,0,0|2,0,0]=3 10 B8R0.23 CC(=O)N[C@@H](C)C(=O)O YMDB01758 [0,1,0,0,0,0|2,0,0]=3 11 B8R0.23 CC(=O)N[C@H](C)C(=O)O YMDB00855 [0,1,0,0,0,0|2,0,0]=3 12 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,0,0,0,0|0,0,3]=4 13 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,1,0,0,0,0|0,0,2]=3 14 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,1,0,0,0,0|0,0,2]=3 15 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,1,0,0,0,0|0,0,2]=3 16 B8R0.23 N=C(CC(=O)O)C(=O)O YMDB00596 [0,1,0,0,0,0|2,0,0]=3 17 B8R0.23 N=C(O)NC(O)C(=O)O YMDB01042 [0,1,0,0,0,0|3,0,0]=4 18 B8R0.23 NC(=O)C[C@@H](N)C(=O)O YMDB00849 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.23 NC(=O)C[C@H](N)C(=O)O YMDB00226 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.23 NC(=O)N[C@@H](O)C(=O)O YMDB00377 [0,1,0,0,0,0|3,0,0]=4 21 B8R0.23 N[C@@H](CC(=O)O)C(=O)O YMDB00896 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.23 O=C(O)CC(=O)C(=O)O YMDB00235 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.23 O=C(O)C[C@H](O)C(=O)O YMDB00280 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,0,0,1,0|0,0,1]=2 25 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,0,0,1,0|1,0,1]=3 26 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,0,0,0,1,0|3,0,0]=4 27 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,0,0,0,1,0|2,0,0]=3 28 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,0,0,0,0,1|1,0,0]=2 29 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,0,0,0,0,1|1,0,2]=4 30 B5R0.1 CC(C)=CCS YMDB01604 [2,0,0,0,0,0|0,1,0]=3 31 B5R0.1 CC(C)CC=O YMDB00499 [2,0,0,0,0,0|0,0,1]=3 32 B5R0.1 CC(C)CCO YMDB00570 [2,0,0,0,0,0|0,0,2]=4 33 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|0,0,1]=3 34 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|1,0,1]=4 35 B5R0.2 CSCCC=O YMDB01466 [2,0,0,0,0,0|1,0,1]=4 36 B7R0.3 COC(=O)CCSC YMDB01750 [1,1,0,0,0,0|1,0,1]=4 37 B7R0.4 CC(=O)NCCC=O YMDB00315 [1,1,0,0,0,0|1,0,1]=4 38 B7R0.4 CCCCCC(=O)O YMDB01424 [1,1,0,0,0,0|0,0,2]=4 39 B7R0.4 C\C=C\C=C\C(=O)O YMDB01784 [1,1,0,0,0,0|0,0,1]=3 40 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,1,0,0,0,0|0,0,2]=4 41 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,1,0,0,0,0|0,0,2]=4 42 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [1,1,0,0,0,0|1,0,1]=4 43 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,1,0,0,1,0|1,0,1]=4 44 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,1,0,0,1,0|1,0,1]=4 45 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,1,0|1,0,0]=3 46 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,1,0,0,1,0|2,0,0]=4 47 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,1,0|0,0,1]=3 48 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,1,0|0,0,1]=3 49 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,1,0|0,0,1]=3 50 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,1,0|0,0,1]=3 51 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,1,0|1,0,1]=4 52 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,1,0|1,0,1]=4 53 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,1,0|1,0,1]=4 54 B9R0.1 C=CC(=C)CCC=C(C)C YMDB01753 [0,1,0,0,0,1|2,0,0]=4 55 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YMDB00652 [0,1,0,0,0,1|1,0,1]=4 56 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O YMDB00347 [0,1,0,0,0,1|1,0,1]=4 57 B9R0.7 O=C(O)CCC(=O)C(=O)O YMDB00153 [0,1,0,0,0,1|2,0,0]=4 58 B9R0.48 CCOC(=O)CCC(=O)O YMDB01402 [0,2,0,0,0,0|1,0,1]=4 59 B9R0.39 CC(=O)NC(CO)C(=O)O YMDB00810 [0,2,0,0,0,0|2,0,0]=4 60 B9R0.39 CC(=O)N[C@H](CS)C(=O)O YMDB00820 [0,2,0,0,0,0|2,0,0]=4 61 B9R1.35 O=C(O)C1CC(O)C=N1 YMDB00718 [0,0,0,1,0,1|1,0,1]=4 62 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,0,0,0,2,0|1,0,0]=3 63 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,0,0,0,2,0|2,0,0]=4 64 B5R0.5 CC(C)C(=O)O YMDB01320 [0,0,0,0,2,0|0,0,1]=3 65 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,0,0,0,2,0|1,0,1]=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](N)C(=O)O YMDB00154 [0,0,0,0,2,0|1,0,1]=4 68 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,0,0,2,0|1,0,1]=4 69 B9R0.55 CC(=O)NCCCC(=O)O YMDB00489 [0,0,0,0,0,2|1,0,1]=4