0 B5R0.3 CCC(C)CO YMDB00567 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 CCC(O)CO YMDB02307 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.3 O=C(CO)CO YMDB00018 [0,0,0,0,0,0|0,0,0]=0 3 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,0,0,0,0,0|0,0,4]=4 4 B5R0.3 OCC(O)CO YMDB00283 [0,0,0,0,0,0|0,0,2]=2 5 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|0,0,2]=3 6 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|1,0,0]=2 7 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|0,0,2]=3 9 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|1,0,0]=2 11 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|0,0,0]=1 12 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|0,0,2]=3 13 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|3,0,0]=4 15 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 NCCCN YMDB00042 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 OCCCO YMDB02312 [1,0,0,0,0,0|0,0,1]=2 18 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|3,0,0]=4 20 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|2,0,0]=3 21 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|1,0,1]=3 22 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|1,0,2]=4 23 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|3,0,0]=4 24 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,1,0,0,0,0|1,0,2]=4 25 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,1,0,0,0,0|0,0,3]=4 28 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,1,0,0,0,0|0,0,3]=4 29 B6R0.8 CC(N)(CO)CO YMDB01327 [0,1,0,0,0,0|1,0,1]=3 30 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|3,0,0]=4 31 B3R0.1 C#CCO YMDB01377 [2,0,0,0,0,0|0,0,2]=4 32 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|1,0,1]=4 33 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|1,0,0]=3 34 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,1]=3 35 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,0]=3 36 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,0]=3 37 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|0,0,0]=2 38 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|0,0,0]=2 39 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|0,0,0]=2 40 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,2]=4 41 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,0]=3 42 B3R0.2 NC(N)=O YMDB00003 [2,0,0,0,0,0|2,0,0]=4 43 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|0,0,0]=2 44 B5R0.1 CC(C)=CCS YMDB01604 [1,1,0,0,0,0|1,1,0]=4 45 B5R0.1 CC(C)CCO YMDB00570 [1,1,0,0,0,0|1,0,1]=4 46 B5R0.1 CCCC(=O)O YMDB01392 [1,1,0,0,0,0|1,0,0]=3 47 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.1 NCCC(=O)O YMDB00195 [1,1,0,0,0,0|1,0,0]=3 49 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|0,0,1]=3 50 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|0,0,2]=4 51 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|0,0,0]=2 52 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|1,0,0]=3 53 B5R0.5 CC(C)C(C)O YMDB01346 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.5 CC(O)C(C)O YMDB01407 [1,1,0,0,0,0|0,0,2]=4 55 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,0]=3 56 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|0,0,0]=2 57 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,1,0,0,0,0|0,0,2]=4 58 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,0]=3 59 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|0,0,0]=2 60 B5R0.2 CCCCCO YMDB01470 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.2 CSCCCO YMDB01427 [1,1,0,0,0,0|0,1,1]=4 62 B7R0.3 CCC(=O)CCSC YMDB01450 [0,2,0,0,0,0|1,1,0]=4 63 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,2,0,0,0,0|1,0,0]=3 64 B7R0.7 CCCC(=O)OCC YMDB01385 [0,2,0,0,0,0|2,0,0]=4 65 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,2,0,0,0,0|1,0,0]=3 66 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|1,0,1]=4 67 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|1,1,0]=4