0 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.3 COC(=O)C(C)C YMDB01748 [0,0,0,0,0,0|0,0,0]=0 3 B5R0.1 CC(C)=CCS YMDB01604 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.1 CC(C)CC=O YMDB00499 [1,0,0,0,0,0|2,0,1]=4 5 B5R0.1 CC(C)CCO YMDB00570 [1,0,0,0,0,0|2,0,1]=4 6 B5R0.3 O=C(CO)CO YMDB00018 [1,0,0,0,0,0|3,0,0]=4 7 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,0,0,0,0,0|1,0,1]=3 8 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,0,0,0,0,0|1,0,1]=3 9 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,0,0,0,0,0|1,0,0]=2 10 B5R0.5 CC(C)C(=O)O YMDB01320 [1,0,0,0,0,0|0,0,0]=1 11 B5R0.5 CC(C)C(C)O YMDB01346 [1,0,0,0,0,0|0,0,2]=3 12 B5R0.5 CC(O)C(C)O YMDB01407 [1,0,0,0,0,0|1,0,2]=4 13 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,0,0,0,0,0|1,0,0]=2 14 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,0,0,0,0,0|1,0,0]=2 15 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,0,0,0,0,0|1,0,2]=4 16 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,0,0,0,0,0|1,0,0]=2 18 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,1,0,0,0,0|0,0,2]=3 19 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,1,0,0,0,0|2,0,1]=4 20 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,1,0,0,0,0|1,0,0]=2 21 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,1,0,0,0,0|2,0,0]=3 22 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.16 CC(C)C(C)C(C)C YMDB01344 [0,1,0,0,0,0|2,0,1]=4 24 B7R1.4 CC1SCCC1=O YMDB01467 [0,0,0,1,0,0|2,0,0]=3 25 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|1,0,1]=4 26 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,0]=3 27 B4R0.1 CC(C)C=O YMDB00482 [2,0,0,0,0,0|0,0,0]=2 28 B4R0.1 CC(C)CO YMDB00573 [2,0,0,0,0,0|0,0,1]=3 29 B4R0.1 CC(O)CO YMDB01405 [2,0,0,0,0,0|1,0,1]=4 30 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|0,0,0]=2 31 B4R0.1 CN(C)C=O YMDB01396 [2,0,0,0,0,0|1,0,0]=3 32 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|1,0,0]=3 33 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|1,0,0]=3 34 B4R0.1 NCC(=O)O YMDB00016 [2,0,0,0,0,0|1,0,0]=3 35 B4R0.1 O=C(O)CO YMDB00807 [2,0,0,0,0,0|1,0,0]=3 36 B4R0.1 O=CC(=O)O YMDB00033 [2,0,0,0,0,0|1,0,1]=4 37 B4R0.2 CCSCC YMDB01672 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.2 CC(C)SC(C)C YMDB01478 [1,1,0,0,0,0|2,0,0]=4 39 B6R0.4 CC(C)CCCO YMDB01348 [1,1,0,0,0,0|1,0,1]=4 40 B6R0.7 CC(O)C(C)(C)C YMDB01341 [1,1,0,0,0,0|0,0,2]=4 41 B8R0.5 CCOC(=O)CC(C)C YMDB01334 [0,1,0,0,0,1|0,0,0]=2 42 B8R0.5 CCOC(=O)CC(C)O YMDB01425 [0,1,0,0,0,1|1,0,0]=3 43 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,0,0,0,1|2,0,0]=4 44 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,2,0,0,0,0|0,0,0]=2 45 B8R1.50 CC1SSC(C)C1=O YMDB01454 [0,1,0,1,0,0|2,0,0]=4 46 B8R0.9 C=CC(=O)OCC(C)C YMDB01746 [0,0,0,0,0,2|1,0,1]=4