0 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.4 CC(C)CCCO YMDB01348 [1,0,0,0,0,0|0,0,1]=2 4 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,0,0,0,0|0,0,0]=1 5 B6R0.4 CCCCC(C)O YMDB01793 [1,0,0,0,0,0|1,0,1]=3 6 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.4 O=CCCC(=O)O YMDB00236 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.9 C=CC(=O)OCC(C)C YMDB01746 [0,1,0,0,0,0|2,0,0]=3 10 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,1,0,0,0,0|2,0,0]=3 11 B8R0.9 N#CC(N)CCC(=O)O YMDB00784 [0,1,0,0,0,0|1,0,1]=3 12 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [0,1,0,0,0,0|1,0,1]=3 13 B8R0.23 CC(=O)N[C@@H](C)C(=O)O YMDB01758 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.23 CC(=O)N[C@H](C)C(=O)O YMDB00855 [0,1,0,0,0,0|2,0,1]=4 15 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,0,0,0,0|0,0,1]=2 16 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,1,0,0,0,0|0,0,0]=1 17 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,1,0,0,0,0|0,0,0]=1 18 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,1,0,0,0,0|0,0,0]=1 19 B8R0.23 NC(=O)C[C@@H](N)C(=O)O YMDB00849 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.23 NC(=O)C[C@H](N)C(=O)O YMDB00226 [0,1,0,0,0,0|2,0,1]=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)C[C@H](O)C(=O)O YMDB00280 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,0,0,1,0|0,0,0]=1 24 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,0,0,1,0|1,0,0]=2 25 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,0,0,0,1,0|2,0,1]=4 26 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,0,0,0,0,1|1,0,1]=3 27 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,0,0,0,0,1|1,0,0]=2 28 B5R0.1 CC(C)CC=O YMDB00499 [2,0,0,0,0,0|0,0,0]=2 29 B5R0.1 CC(C)CCO YMDB00570 [2,0,0,0,0,0|0,0,0]=2 30 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|0,0,0]=2 31 B5R0.1 CCCC([O-])=S YMDB01781 [2,0,0,0,0,0|0,1,1]=4 32 B5R0.1 CCOC(C)=O YMDB00569 [2,0,0,0,0,0|2,0,0]=4 33 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|1,0,0]=3 34 B5R0.2 CCCCCO YMDB01470 [2,0,0,0,0,0|0,0,1]=3 35 B5R0.2 CSCCC=O YMDB01466 [2,0,0,0,0,0|1,0,0]=3 36 B5R0.2 CSCCCO YMDB01427 [2,0,0,0,0,0|1,0,1]=4 37 B5R0.2 NCCCC=O YMDB00587 [2,0,0,0,0,0|1,0,0]=3 38 B7R0.3 CCC(=O)CCSC YMDB01450 [1,1,0,0,0,0|2,0,0]=4 39 B7R0.3 COC(=O)CCSC YMDB01750 [1,1,0,0,0,0|1,0,0]=3 40 B7R0.4 CC(=O)NCCC=O YMDB00315 [1,1,0,0,0,0|1,0,1]=4 41 B7R0.4 CC(C)CCCCO YMDB01409 [1,1,0,0,0,0|0,0,1]=3 42 B7R0.4 CCCCCC(=O)O YMDB01424 [1,1,0,0,0,0|0,0,0]=2 43 B7R0.4 CCCCCC(C)=O YMDB01337 [1,1,0,0,0,0|1,0,0]=3 44 B7R0.4 CCCCCC(C)O YMDB01343 [1,1,0,0,0,0|1,0,1]=4 45 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [1,1,0,0,0,0|1,0,1]=4 46 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,1,0,0,0,0|0,0,0]=2 47 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,1,0,0,0,0|0,0,0]=2 48 B7R0.5 NC(CCS)C(=O)O YMDB00371 [1,1,0,0,0,0|1,0,0]=3 49 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [1,1,0,0,0,0|1,0,1]=4 50 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [1,1,0,0,0,0|1,0,0]=3 51 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [1,1,0,0,0,0|1,0,0]=3 52 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,1,0,0,1,0|1,0,0]=3 53 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,1,0,0,1,0|1,0,1]=4 54 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,1,0|1,0,1]=4 55 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,1,0|0,0,1]=3 56 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,1,0|0,0,0]=2 57 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,1,0|0,0,0]=2 58 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,1,0|0,0,0]=2 59 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,1,0|1,0,0]=3 60 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,1,0|1,0,0]=3 61 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,1,0|1,0,0]=3 62 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YMDB00652 [0,1,0,0,0,1|1,0,1]=4 63 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O YMDB00347 [0,1,0,0,0,1|1,0,0]=3 64 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O YMDB00035 [0,1,0,0,0,1|2,0,0]=4 65 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O YMDB00720 [0,2,0,0,0,0|1,0,1]=4 66 B9R0.48 CCOC(=O)CCC(=O)O YMDB01402 [0,2,0,0,0,0|1,0,1]=4 67 B7R1.3 OC1CCCCC1 YMDB01398 [1,0,0,1,0,0|1,0,1]=4 68 B9R1.35 O=C(O)C1CC(O)C=N1 YMDB00718 [0,0,0,1,0,1|1,0,1]=4 69 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 YMDB00723 [0,0,0,1,0,1|1,0,0]=3 70 B9R1.138 CC1(C)COC(=O)C1=O YMDB00856 [0,1,0,1,0,0|1,0,1]=4 71 B9R1.138 CC1(C)COC(=O)[C@@H]1O YMDB00796 [0,1,0,1,0,0|1,0,0]=3 72 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,0,0,0,2,0|1,0,1]=4 73 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,0,0,0,2,0|2,0,0]=4 74 B5R0.5 CC(C)C(=O)O YMDB01320 [0,0,0,0,2,0|0,0,0]=2 75 B5R0.5 CC(C)C(C)O YMDB01346 [0,0,0,0,2,0|1,0,1]=4 76 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,0,0,0,2,0|1,0,0]=3 77 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,0,0,0,2,0|1,0,0]=3 78 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,0,0,0,2,0|1,0,0]=3 79 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,0,0,2,0|1,0,0]=3 80 B9R0.55 CC(=O)NCCCC(=O)O YMDB00489 [0,0,0,0,0,2|1,0,1]=4