0 B5R0.3 CCC(C)C=O YMDB00485 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.3 CCC(C)CO YMDB00567 [0,0,0,0,0,0|0,0,4]=4 2 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|1,0,0]=2 4 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|1,0,1]=3 5 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|0,0,1]=2 6 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|0,0,3]=4 7 B4R0.1 CC=[N+]([O-])[O-] YMDB00370 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|1,0,1]=3 9 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|1,0,1]=3 20 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|1,0,1]=3 21 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|0,0,2]=3 22 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,0,0,0,0|1,0,2]=4 23 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,0,0,0,0|1,0,2]=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](C=O)C(=O)O YMDB01041 [0,1,0,0,0,0|2,0,1]=4 26 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,1,0,0|2,0,1]=4 27 B6R1.2 CC1=CSC=N1 YMDB01620 [0,0,0,1,0,0|1,1,1]=4 28 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,0]=2 29 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,1]=3 30 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,1]=4 31 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,1]=4 32 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|1,0,0]=3 33 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,2]=4 34 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,0]=3 35 B3R0.2 NC(N)=O YMDB00003 [2,0,0,0,0,0|2,0,0]=4 36 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|2,0,0]=4 37 B5R0.1 CC(C)=CCS YMDB01604 [1,1,0,0,0,0|0,0,1]=3 38 B5R0.1 CC(C)CC=O YMDB00499 [1,1,0,0,0,0|0,0,1]=3 39 B5R0.1 CCCC(=O)O YMDB01392 [1,1,0,0,0,0|1,0,1]=4 40 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|0,0,1]=3 41 B5R0.1 NCCC(=O)O YMDB00195 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|1,0,0]=3 43 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|0,0,0]=2 44 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|0,0,1]=3 45 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|0,0,1]=3 46 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|1,0,1]=4 48 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,1]=4 49 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|0,0,2]=4 51 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|0,0,2]=4 52 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,2,0,0,0,0|1,0,1]=4 53 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [0,2,0,0,0,0|0,0,0]=2 54 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,2,0,0,0,0|0,0,0]=2 55 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,2,0,0,0,0|1,0,1]=4 56 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,2,0,0,0,0|1,0,1]=4 57 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|1,0,1]=4 58 B5R1.1 C1=CSC=C1 YMDB01792 [1,0,0,1,0,0|0,1,1]=4 59 B7R1.1 CSC1=CSC=C1 YMDB01449 [0,1,0,1,0,0|0,1,1]=4 60 B7R1.1 O=CC1=CC=CO1 YMDB01459 [0,1,0,1,0,0|0,0,2]=4 61 B7R1.3 CC1=NC=CC=C1 YMDB01458 [0,1,0,1,0,0|1,0,1]=4 62 B7R1.4 CC1=C(S)C=CO1 YMDB01443 [0,1,0,1,0,0|0,1,1]=4 63 B7R1.4 CC1=C(S)C=CS1 YMDB01502 [0,1,0,1,0,0|0,1,1]=4 64 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|0,0,2]=4