0 B5R0.3 CCC(C)C=O YMDB00485 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 CCC(C)CO YMDB00567 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 CCC(O)CO YMDB02307 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.3 O=C(CO)CO YMDB00018 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|1,0,0]=2 6 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|1,0,0]=2 9 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|3,0,0]=4 10 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|1,0,2]=4 11 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|1,0,2]=4 12 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|2,0,0]=3 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|1,0,0]=2 16 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|1,0,2]=4 17 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|1,0,1]=3 21 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|0,0,2]=3 22 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|1,0,0]=2 23 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|0,0,1]=2 24 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|1,0,1]=3 28 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,1,0,0|2,0,1]=4 29 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|1,0,1]=3 30 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,0]=2 31 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,0]=2 32 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,2]=4 33 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,0]=3 34 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,0]=3 35 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|1,0,0]=3 36 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,0]=3 37 B3R0.2 NC(N)=O YMDB00003 [2,0,0,0,0,0|2,0,0]=4 38 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|2,0,0]=4 39 B5R0.1 CC(C)=CCS YMDB01604 [1,1,0,0,0,0|1,0,1]=4 40 B5R0.1 CCCC(=O)O YMDB01392 [1,1,0,0,0,0|1,0,0]=3 41 B5R0.1 CCCC([O-])=S YMDB01781 [1,1,0,0,0,0|1,0,1]=4 42 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|0,0,1]=3 43 B5R0.1 NCCC(=O)O YMDB00195 [1,1,0,0,0,0|1,0,0]=3 44 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|1,0,0]=3 45 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|0,0,1]=3 46 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|0,0,1]=3 47 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,0]=3 49 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|1,0,0]=3 50 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,0]=3 51 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|1,0,0]=3 52 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|1,0,1]=4 53 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.3 CCC(=O)CCSC YMDB01450 [0,2,0,0,0,0|0,0,2]=4 55 B7R0.3 COC(=O)CCSC YMDB01750 [0,2,0,0,0,0|1,0,1]=4 56 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,2,0,0,0,0|0,0,0]=2 57 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,2,0,0,0,0|0,0,1]=3 58 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,2,0,0,0,0|0,0,2]=4 59 B7R0.7 CCCC(=O)OCC YMDB01385 [0,2,0,0,0,0|0,0,2]=4 60 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,2,0,0,0,0|0,0,2]=4 61 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [0,2,0,0,0,0|0,0,1]=3 62 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,2,0,0,0,0|0,0,1]=3 63 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|1,0,0]=3 64 B5R1.1 C1=CSC=C1 YMDB01792 [1,0,0,1,0,0|1,0,1]=4 65 B7R1.1 CCC1=CC=CO1 YMDB01437 [0,1,0,1,0,0|0,0,1]=3 66 B7R1.1 CCC1=NC=CS1 YMDB01505 [0,1,0,1,0,0|0,1,0]=3 67 B7R1.1 CSC1=CSC=C1 YMDB01449 [0,1,0,1,0,0|1,1,0]=4 68 B7R1.1 O=CC1=CC=CO1 YMDB01459 [0,1,0,1,0,0|1,0,1]=4 69 B7R1.1 OCC1=CC=CS1 YMDB01447 [0,1,0,1,0,0|1,1,0]=4 70 B7R1.1 SCC1=CC=CO1 YMDB01433 [0,1,0,1,0,0|1,0,1]=4 71 B7R1.4 CC1=C(S)C=CO1 YMDB01443 [0,1,0,1,0,0|0,1,1]=4 72 B7R1.4 CC1=C(S)C=CS1 YMDB01502 [0,1,0,1,0,0|0,1,1]=4 73 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|0,0,2]=4