0 B5R0.3 CCC(C)C=O YMDB00485 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 CCC(C)CO YMDB00567 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.3 CCC(O)CO YMDB02307 [0,0,0,0,0,0|1,1,0]=2 3 B5R0.3 O=C(CO)CO YMDB00018 [0,0,0,0,0,0|0,2,1]=3 4 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,0,0,0,0,0|0,2,1]=3 5 B5R0.3 OCC(O)CO YMDB00283 [0,0,0,0,0,0|0,2,0]=2 6 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|1,1,1]=4 7 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|1,0,0]=2 9 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|0,1,0]=2 10 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|1,1,1]=4 11 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|0,1,2]=4 12 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|0,1,2]=4 13 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|1,1,1]=4 14 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|0,2,1]=4 15 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|3,0,0]=4 17 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.2 NCCCN YMDB00042 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.2 OCCCO YMDB02312 [1,0,0,0,0,0|0,1,0]=2 21 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|2,0,0]=3 22 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,0,0,0,0|1,1,1]=4 25 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,1,0,0,0,0|1,1,1]=4 27 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,1,0,0,0,0|1,1,1]=4 28 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,1,0,0,0,0|1,1,1]=4 30 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,1,0,0,0,0|1,0,1]=3 31 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,1,0,0,0,0|0,2,1]=4 32 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,1,0,0,0,0|0,2,1]=4 33 B6R0.8 CC(N)(CO)CO YMDB01327 [0,1,0,0,0,0|1,1,0]=3 34 B3R0.1 C#CCO YMDB01377 [2,0,0,0,0,0|0,0,2]=4 35 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,2]=4 36 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,0]=2 37 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,0]=3 38 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|0,1,1]=4 39 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|0,1,0]=3 40 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|0,1,1]=4 41 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,1,0]=3 42 B5R0.1 CC(C)=CCS YMDB01604 [1,1,0,0,0,0|1,0,1]=4 43 B5R0.1 CC(C)CC=O YMDB00499 [1,1,0,0,0,0|1,0,1]=4 44 B5R0.1 CC(C)CCO YMDB00570 [1,1,0,0,0,0|1,0,0]=3 45 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|0,1,1]=4 46 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.5 CC(C)C(C)O YMDB01346 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.5 CC(O)C(C)O YMDB01407 [1,1,0,0,0,0|0,1,0]=3 49 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|0,1,1]=4 51 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,1,0,0,0,0|0,1,0]=3 52 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,1]=4 53 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|0,1,1]=4 54 B5R0.2 CCCCCO YMDB01470 [1,1,0,0,0,0|1,0,0]=3 55 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|0,0,2]=4 56 B5R0.2 CSCCCO YMDB01427 [1,1,0,0,0,0|0,0,0]=2 57 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|1,0,1]=4 58 B5R0.2 NCCCCN YMDB00132 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,2,0,0,0,0|1,0,1]=4 60 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.7 CCCC(S)CCO YMDB01417 [0,2,0,0,0,0|1,0,0]=3 62 B5R1.1 C1CSCN1 YMDB01400 [1,0,0,1,0,0|2,0,0]=4 63 B7R1.1 OCC1CCCC1 YMDB01361 [0,1,0,1,0,0|2,0,0]=4