0 B5R0.3 CCC(C)C=O YMDB00485 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 O=C(CO)CO YMDB00018 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|1,0,0]=2 3 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|1,0,1]=3 4 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|0,0,2]=3 6 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|3,0,0]=4 7 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|1,0,1]=3 10 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|1,0,0]=2 12 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|0,0,2]=3 15 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|0,0,2]=3 16 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|2,0,0]=3 17 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|1,0,1]=3 18 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|0,0,2]=3 19 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,1,0,0|1,1,1]=4 20 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|0,0,2]=3 21 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,0]=2 22 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|1,0,0]=3 23 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,1]=4 24 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,1]=4 25 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|0,0,1]=3 26 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,0]=3 27 B3R0.2 NC(N)=O YMDB00003 [2,0,0,0,0,0|2,0,0]=4 28 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|1,0,0]=3 29 B5R0.1 CC(C)=CCS YMDB01604 [1,1,0,0,0,0|1,0,1]=4 30 B5R0.1 CCCC(=O)O YMDB01392 [1,1,0,0,0,0|0,0,2]=4 31 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|0,0,1]=3 32 B5R0.1 NCCC(=O)O YMDB00195 [1,1,0,0,0,0|0,0,2]=4 33 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|0,0,1]=3 34 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|0,0,1]=3 35 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|0,0,2]=4 36 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|0,0,2]=4 37 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|0,0,2]=4 38 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|0,0,2]=4 39 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|0,0,2]=4 40 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|0,0,2]=4 41 B7R0.3 COC(=O)CCSC YMDB01750 [0,2,0,0,0,0|0,0,2]=4 42 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,2,0,0,0,0|0,0,0]=2 43 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,2,0,0,0,0|1,0,1]=4 44 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,2,0,0,0,0|0,0,2]=4 45 B7R0.7 CCCC(=O)OCC YMDB01385 [0,2,0,0,0,0|0,0,2]=4 46 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [0,2,0,0,0,0|0,1,1]=4 47 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,2,0,0,0,0|1,0,1]=4 48 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|2,0,0]=4 49 B5R1.1 C1=CSC=C1 YMDB01792 [1,0,0,1,0,0|0,1,1]=4 50 B7R1.1 CCC1=CC=CO1 YMDB01437 [0,1,0,1,0,0|1,0,1]=4 51 B7R1.1 CCC1=NC=CS1 YMDB01505 [0,1,0,1,0,0|1,1,0]=4 52 B7R1.1 CSC1=CSC=C1 YMDB01449 [0,1,0,1,0,0|0,2,0]=4 53 B7R1.1 O=CC1=CC=CO1 YMDB01459 [0,1,0,1,0,0|0,0,1]=3 54 B7R1.1 SCC1=CC=CO1 YMDB01433 [0,1,0,1,0,0|0,1,1]=4 55 B7R1.4 CC1=C(S)C=CO1 YMDB01443 [0,1,0,1,0,0|1,0,1]=4 56 B7R1.4 CC1=C(S)C=CS1 YMDB01502 [0,1,0,1,0,0|1,1,0]=4