0 B6R0.1 CCCC(=O)OC YMDB01743 [0,0,0,0,0,0|1,0,0]=1 1 B6R0.1 CCOC(=O)CC YMDB01331 [0,0,0,0,0,0|3,0,0]=3 2 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|1,0,0]=2 3 B5R0.1 CCCC([O-])=S YMDB01781 [1,0,0,0,0,0|1,1,1]=4 4 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|2,0,0]=3 5 B5R0.1 NCCC(=O)O YMDB00195 [1,0,0,0,0,0|2,0,0]=3 6 B5R0.2 CSCCC=O YMDB01466 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.2 CSCCCO YMDB01427 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.2 CSSSSC YMDB01465 [1,0,0,0,0,0|2,1,0]=4 9 B5R0.3 O=C(CO)CO YMDB00018 [1,0,0,0,0,0|2,1,0]=4 10 B7R0.3 CCC(=O)CCSC YMDB01450 [0,1,0,0,0,0|1,0,0]=2 11 B7R0.3 COC(=O)CCSC YMDB01750 [0,1,0,0,0,0|0,0,0]=1 12 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,1,0,0,0,0|3,0,0]=4 13 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,1,0,0,0,0|2,0,0]=3 14 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,1,0,0,0,0|3,0,0]=4 15 B7R0.7 CCCC(=O)OCC YMDB01385 [0,1,0,0,0,0|1,0,0]=2 16 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,1,0,0,0,0|2,0,0]=3 17 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [0,1,0,0,0,0|1,0,0]=2 18 B7R1.4 CC1SCCC1=O YMDB01467 [0,0,0,1,0,0|3,0,0]=4 19 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|0,1,1]=4 20 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,0]=3 21 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|0,0,0]=2 22 B4R0.1 NCC(=O)O YMDB00016 [2,0,0,0,0,0|1,0,0]=3 23 B4R0.1 O=C(O)CO YMDB00807 [2,0,0,0,0,0|0,1,0]=3 24 B4R0.1 O=CC(=O)O YMDB00033 [2,0,0,0,0,0|0,1,1]=4 25 B4R0.2 CCCCO YMDB01386 [2,0,0,0,0,0|1,0,1]=4 26 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|2,0,0]=4 27 B4R0.2 CCSCC YMDB01672 [2,0,0,0,0,0|2,0,0]=4 28 B4R0.2 CSCCO YMDB01590 [2,0,0,0,0,0|0,0,1]=3 29 B4R0.2 CSCSC YMDB01436 [2,0,0,0,0,0|0,1,0]=3 30 B4R0.2 CSSSC YMDB01438 [2,0,0,0,0,0|1,1,0]=4 31 B4R0.2 NCCC=O YMDB00048 [2,0,0,0,0,0|2,0,0]=4 32 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,1,0,0,0,0|1,0,0]=3 33 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,1,0,0,0,0|1,0,0]=3 34 B6R0.2 O=C(O)CC(=O)O YMDB01566 [1,1,0,0,0,0|2,0,0]=4 35 B6R0.3 CC(CN)C(=O)O YMDB01560 [1,1,0,0,0,0|2,0,0]=4 36 B6R0.3 CCC(=O)C(=O)O YMDB00071 [1,1,0,0,0,0|1,0,1]=4 37 B6R0.3 CCC(=O)C(C)=O YMDB01434 [1,1,0,0,0,0|1,0,1]=4 38 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,1,0,0,0,0|1,0,0]=3 39 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,1,0,0,0,0|1,0,0]=3 40 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,1,0,0,0,0|1,0,0]=3 41 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [1,1,0,0,0,0|2,0,0]=4 42 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [1,1,0,0,0,0|2,0,0]=4 43 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [1,1,0,0,0,0|2,0,0]=4 44 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [1,1,0,0,0,0|2,0,0]=4 45 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [1,1,0,0,0,0|2,0,0]=4 46 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [1,1,0,0,0,0|2,0,0]=4 47 B6R0.3 O=C(O)C(O)CO YMDB02321 [1,1,0,0,0,0|2,0,0]=4 48 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [1,1,0,0,0,0|2,0,0]=4 49 B6R0.4 CCCCC(=O)O YMDB01484 [1,1,0,0,0,0|1,0,0]=3 50 B6R0.4 CCCOC(C)=O YMDB01390 [1,1,0,0,0,0|1,0,0]=3 51 B6R0.4 NCCCC(=O)O YMDB00335 [1,1,0,0,0,0|1,0,0]=3 52 B6R0.4 O=CCCC(=O)O YMDB00236 [1,1,0,0,0,0|1,0,1]=4 53 B6R0.6 CCC\C=C\CO YMDB01676 [1,1,0,0,0,0|2,0,0]=4 54 B8R0.5 CCOC(=O)CC(C)C YMDB01334 [0,2,0,0,0,0|1,0,0]=3 55 B8R0.5 CCOC(=O)CC(C)O YMDB01425 [0,2,0,0,0,0|1,0,0]=3 56 B8R0.1 CCCCC(=O)OCC YMDB01342 [0,2,0,0,0,0|1,0,0]=3 57 B8R0.1 CCCOC(=O)CCC YMDB01397 [0,2,0,0,0,0|1,0,0]=3 58 B8R0.1 CCOC(=O)CCCO YMDB01419 [0,2,0,0,0,0|1,0,0]=3 59 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,2,0,0,0,0|1,0,0]=3 60 B8R0.6 CCCCCC(=O)OC YMDB01333 [0,2,0,0,0,0|1,0,0]=3 61 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,2,0,0,0,0|2,0,0]=4 62 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|1,0,0]=3 63 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,1,0,0|2,0,0]=4 64 B8R1.50 CC1SSC(C)C1=O YMDB01454 [0,1,0,1,0,0|2,0,0]=4