0 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.3 CCC(=O)CCSC YMDB01450 [1,0,0,0,0,0|2,0,0]=3 3 B7R0.3 COC(=O)CCSC YMDB01750 [1,0,0,0,0,0|1,0,0]=2 4 B7R0.4 CCCCCC(=O)O YMDB01424 [1,0,0,0,0,0|2,0,1]=4 5 B7R0.4 CCCCCC(C)=O YMDB01337 [1,0,0,0,0,0|1,0,1]=3 6 B7R0.6 CC(=O)OCC(C)C YMDB00572 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.6 CC(=O)OCC(C)C YMDB01589 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [1,0,0,0,0,0|1,0,0]=2 9 B7R0.6 O=C(O)\C=C\C(=O)O YMDB00101 [1,0,0,0,0,0|1,0,2]=4 10 B9R0.7 O=C(O)CCC(=O)C(=O)O YMDB00153 [0,1,0,0,0,0|3,0,0]=4 11 B9R0.48 CCOC(=O)CCC(=O)O YMDB01402 [0,1,0,0,0,0|1,0,0]=2 12 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,0,0,1,0,0|3,0,0]=4 13 B6R0.1 CCCC(=O)OC YMDB01743 [2,0,0,0,0,0|0,0,0]=2 14 B6R0.1 CCOC(=O)CC YMDB01331 [2,0,0,0,0,0|2,0,0]=4 15 B6R0.4 CCCCC(=O)O YMDB01484 [2,0,0,0,0,0|0,0,1]=3 16 B6R0.4 CCCOC(C)=O YMDB01390 [2,0,0,0,0,0|1,0,1]=4 17 B6R0.4 NCCCC(=O)O YMDB00335 [2,0,0,0,0,0|1,0,1]=4 18 B6R0.4 O=CCCC(=O)O YMDB00236 [2,0,0,0,0,0|0,0,0]=2 19 B6R0.6 CCCCCC=O YMDB01759 [2,0,0,0,0,0|1,0,1]=4 20 B8R0.1 CCCCC(=O)OCC YMDB01342 [1,1,0,0,0,0|0,0,1]=3 21 B8R0.1 CCOC(=O)CCCO YMDB01419 [1,1,0,0,0,0|0,0,2]=4 22 B8R0.6 CCCCCC(=O)OC YMDB01333 [1,1,0,0,0,0|0,0,1]=3 23 B8R0.7 CCCCCOC(C)=O YMDB01471 [1,1,0,0,0,0|1,0,1]=4 24 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [1,1,0,0,0,0|1,0,0]=3 25 B8R0.23 C=C(CC(=O)O)C(=O)O YMDB00716 [1,1,0,0,0,0|1,0,1]=4 26 B8R0.23 CC(=O)N[C@@H](C)C(=O)O YMDB01758 [1,1,0,0,0,0|1,0,0]=3 27 B8R0.23 CC(=O)N[C@H](C)C(=O)O YMDB00855 [1,1,0,0,0,0|1,0,0]=3 28 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [1,1,0,0,0,0|1,0,1]=4 29 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [1,1,0,0,0,0|1,0,1]=4 30 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [1,1,0,0,0,0|1,0,1]=4 31 B8R0.23 N=C(CC(=O)O)C(=O)O YMDB00596 [1,1,0,0,0,0|1,0,1]=4 32 B8R0.23 NC(=O)C[C@@H](N)C(=O)O YMDB00849 [1,1,0,0,0,0|1,0,0]=3 33 B8R0.23 NC(=O)C[C@H](N)C(=O)O YMDB00226 [1,1,0,0,0,0|1,0,0]=3 34 B8R0.23 NC(=O)N[C@@H](O)C(=O)O YMDB00377 [1,1,0,0,0,0|2,0,0]=4 35 B8R0.23 N[C@@H](CC(=O)O)C(=O)O YMDB00896 [1,1,0,0,0,0|1,0,0]=3 36 B8R0.23 O=C(O)CC(=O)C(=O)O YMDB00235 [1,1,0,0,0,0|1,0,1]=4 37 B8R0.23 O=C(O)C[C@H](O)C(=O)O YMDB00280 [1,1,0,0,0,0|1,0,0]=3 38 B8R0.23 O=C([O-])C[C@H](O)C(=O)[O-] YMDB01064 [1,1,0,0,0,0|1,0,1]=4 39 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [1,0,0,1,0,0|2,0,0]=4 40 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,0,0,0,1,0|1,0,1]=4 41 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,0,0,0,1,0|0,0,2]=4 42 B6R0.2 NC(=O)NC(=O)O YMDB00124 [1,0,0,0,1,0|2,0,0]=4 43 B6R0.2 O=C(O)CC(=O)O YMDB01566 [1,0,0,0,1,0|1,0,0]=3 44 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,0,0,0,2,0|2,0,0]=4 45 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,0,0,0,2,0|1,0,0]=3 46 B6R0.3 COC(=O)C(C)C YMDB01748 [0,0,0,0,2,0|1,0,1]=4