0 B5R0.3 CCC(C)C=O YMDB00485 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.3 CCC(C)CO YMDB00567 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.3 CCC(O)CO YMDB02307 [0,0,0,0,0,0|4,0,0]=4 3 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|2,0,0]=3 4 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|2,0,0]=3 5 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|2,0,0]=3 6 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|3,0,0]=4 8 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|2,0,0]=3 9 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|2,0,0]=3 10 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|3,0,0]=4 12 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|2,1,0]=4 13 B4R0.2 CSCSC YMDB01436 [1,0,0,0,0,0|0,2,0]=3 14 B4R0.2 CSSSC YMDB01438 [1,0,0,0,0,0|1,2,0]=4 15 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|2,0,0]=3 16 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|3,0,0]=4 19 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|2,0,1]=4 20 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|2,0,1]=4 21 B3R0.1 C#CCO YMDB01377 [2,0,0,0,0,0|1,0,1]=4 22 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|2,0,0]=4 23 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|1,0,0]=3 24 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|2,0,0]=4 25 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|2,0,0]=4 26 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|2,0,0]=4 27 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|0,0,2]=4 28 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,0]=2 29 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|1,0,1]=4 30 B5R0.1 CC(C)=CCS YMDB01604 [1,1,0,0,0,0|1,0,1]=4 31 B5R0.1 CC(C)CC=O YMDB00499 [1,1,0,0,0,0|1,0,1]=4 32 B5R0.1 CC(C)CCO YMDB00570 [1,1,0,0,0,0|1,0,0]=3 33 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|0,0,2]=4 34 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|1,0,0]=3 35 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|2,0,0]=4 36 B5R0.5 CC(C)C(C)O YMDB01346 [1,1,0,0,0,0|1,0,0]=3 37 B5R0.5 CC(O)C(C)O YMDB01407 [1,1,0,0,0,0|1,0,0]=3 38 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|2,0,0]=4 39 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,1,0,0,0,0|1,0,0]=3 40 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|2,0,0]=4 41 B5R0.2 CCCCCO YMDB01470 [1,1,0,0,0,0|2,0,0]=4 42 B5R0.2 CSCCCO YMDB01427 [1,1,0,0,0,0|1,1,0]=4 43 B7R0.7 CCOC(C)OCC YMDB01369 [0,2,0,0,0,0|0,0,0]=2 44 B7R0.16 CC(C)C(C)C(C)C YMDB01344 [0,2,0,0,0,0|2,0,0]=4 45 B5R1.1 C1CSCN1 YMDB01400 [1,0,0,1,0,0|1,1,0]=4 46 B7R1.1 OCC1CCCC1 YMDB01361 [0,1,0,1,0,0|2,0,0]=4 47 B7R1.3 CC1SCCSS1 YMDB01497 [0,1,0,1,0,0|0,2,0]=4 48 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|1,1,0]=4