0 B5R0.1 CC(C)=CCS YMDB01604 [0,0,0,0,0,0|1,1,2]=4 1 B5R0.1 CC(C)CC=O YMDB00499 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.1 CC(C)CCO YMDB00570 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CCOC(C)=O YMDB00569 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|1,0,1]=3 5 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|0,0,0]=1 6 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|0,0,2]=3 7 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|1,0,0]=2 9 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|1,0,0]=2 11 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|1,0,0]=2 13 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|0,0,0]=1 15 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|1,1,1]=4 16 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|1,0,2]=4 18 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,1,0,0,0,0|1,0,0]=2 19 B6R0.2 CC(C)SC(C)C YMDB01478 [0,1,0,0,0,0|1,1,1]=4 20 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,1,0,0,0,0|2,0,0]=3 21 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|3,0,0]=4 22 B6R0.4 CC(C)CCCO YMDB01348 [0,1,0,0,0,0|1,0,2]=4 23 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,2]=4 24 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,0]=2 25 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,2]=4 26 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,0]=3 27 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,0]=3 28 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|1,0,1]=4 29 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,0]=2 30 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,1]=4 31 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|0,0,0]=2 32 B5R0.3 CCC(C)CO YMDB00567 [1,1,0,0,0,0|0,0,2]=4 33 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,1,0,0,0,0|1,0,0]=3 34 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|1,0,1]=4 35 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|1,0,1]=4 36 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|1,0,0]=3 37 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|0,0,0]=2 38 B5R0.5 CC(C)C(C)O YMDB01346 [1,1,0,0,0,0|0,0,2]=4 39 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,0]=3 40 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|1,0,0]=3 41 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,0]=3 42 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|1,0,0]=3 43 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|1,0,0]=3 44 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|1,0,0]=3 45 B7R0.7 CCOC(C)OCC YMDB01369 [0,2,0,0,0,0|1,0,1]=4 46 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,2,0,0,0,0|1,0,0]=3 47 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,2,0,0,0,0|2,0,0]=4 48 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|1,0,0]=3 49 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,2,0,0,0,0|1,0,0]=3 50 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,2,0,0,0,0|1,0,0]=3 51 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,2,0,0,0,0|1,0,0]=3 52 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,2,0,0,0,0|2,0,0]=4 53 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,2,0,0,0,0|2,0,0]=4 54 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,2,0,0,0,0|2,0,0]=4 55 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,2,0,0,0,0|0,0,0]=2 56 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,2,0,0,0,0|0,0,0]=2