0 B6R0.4 CC(C)CCCO YMDB01348 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.4 CCCCC(=O)O YMDB01484 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.4 CCCCC(C)O YMDB01793 [0,0,0,0,0,0|1,0,2]=3 3 B6R0.4 CCCOC(C)=O YMDB01390 [0,0,0,0,0,0|0,1,0]=1 4 B6R0.4 NCCCC(=O)O YMDB00335 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.4 O=CCCC(=O)O YMDB00236 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CC(C)=CCS YMDB01604 [1,0,0,0,0,0|2,0,1]=4 7 B5R0.1 CC(C)CCO YMDB00570 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|1,0,0]=2 9 B5R0.1 CCCC([O-])=S YMDB01781 [1,0,0,0,0,0|1,0,1]=3 10 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|0,1,0]=2 11 B5R0.1 NCCC(=O)O YMDB00195 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.2 CCCCCO YMDB01470 [1,0,0,0,0,0|1,0,2]=4 13 B5R0.2 CCSSCC YMDB01671 [1,0,0,0,0,0|1,0,1]=3 14 B5R0.2 CSCCC=O YMDB01466 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.2 CSCCCO YMDB01427 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.2 CSSSSC YMDB01465 [1,0,0,0,0,0|3,0,0]=4 17 B5R0.2 NCCCC=O YMDB00587 [1,0,0,0,0,0|2,0,0]=3 18 B7R0.3 CCC(=O)CCSC YMDB01450 [0,1,0,0,0,0|2,0,0]=3 19 B7R0.3 COC(=O)CCSC YMDB01750 [0,1,0,0,0,0|2,0,0]=3 20 B7R0.4 CC(=O)NCCC=O YMDB00315 [0,1,0,0,0,0|1,0,1]=3 21 B7R0.4 CC(C)CCCCO YMDB01409 [0,1,0,0,0,0|2,0,1]=4 22 B7R0.4 CCCCCC(=O)O YMDB01424 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.4 CCCCCC(C)=O YMDB01337 [0,1,0,0,0,0|1,0,0]=2 24 B7R0.4 CCCCCC(C)O YMDB01343 [0,1,0,0,0,0|1,0,2]=4 25 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,1,0,0,0,0|3,0,0]=4 26 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,1,0,0,0,0|1,0,0]=2 27 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,1,0,0,0,0|2,0,0]=3 29 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,1,0,0,0,0|3,0,0]=4 32 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,1,0,0,0,0|0,1,0]=2 33 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,1,0,0,0,0|0,1,0]=2 34 B7R1.2 C[C@@H]1SS[C@H](C)S1 YMDB01456 [0,0,0,1,0,0|1,1,1]=4 35 B7R1.3 CC1SCCSS1 YMDB01497 [0,0,0,1,0,0|1,1,1]=4 36 B7R1.3 OC1CCCCC1 YMDB01398 [0,0,0,1,0,0|1,0,2]=4 37 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|1,0,1]=4 38 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,0]=3 39 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|1,0,0]=3 40 B4R0.1 NCC(=O)O YMDB00016 [2,0,0,0,0,0|2,0,0]=4 41 B4R0.1 O=C(O)CO YMDB00807 [2,0,0,0,0,0|2,0,0]=4 42 B4R0.2 C=COCC YMDB01335 [2,0,0,0,0,0|0,1,1]=4 43 B4R0.2 CCCCO YMDB01386 [2,0,0,0,0,0|0,0,2]=4 44 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|0,1,0]=3 45 B4R0.2 CCSCC YMDB01672 [2,0,0,0,0,0|0,0,1]=3 46 B4R0.2 CSCCO YMDB01590 [2,0,0,0,0,0|1,0,0]=3 47 B4R0.2 CSCSC YMDB01436 [2,0,0,0,0,0|1,0,0]=3 48 B4R0.2 CSSSC YMDB01438 [2,0,0,0,0,0|2,0,0]=4 49 B4R0.2 NCCC=O YMDB00048 [2,0,0,0,0,0|1,0,0]=3 50 B6R0.1 CCCC(=O)OC YMDB01743 [1,1,0,0,0,0|0,0,0]=2 51 B6R0.1 CCOC(=O)CC YMDB01331 [1,1,0,0,0,0|0,1,0]=3 52 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,1,0,0,0,0|1,0,0]=3 53 B6R0.2 CC(C)SC(C)C YMDB01478 [1,1,0,0,0,0|1,0,1]=4 54 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,1,0,0,0,0|1,0,0]=3 55 B6R0.3 CC(CN)C(=O)O YMDB01560 [1,1,0,0,0,0|2,0,0]=4 56 B6R0.3 CCC(=O)C(=O)O YMDB00071 [1,1,0,0,0,0|1,0,1]=4 57 B6R0.3 CCC(=O)C(C)=O YMDB01434 [1,1,0,0,0,0|0,0,1]=3 58 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,1,0,0,0,0|1,0,0]=3 59 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,1,0,0,0,0|1,0,0]=3 60 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,1,0,0,0,0|1,0,0]=3 61 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [1,1,0,0,0,0|2,0,0]=4 64 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [1,1,0,0,0,0|2,0,0]=4 65 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.3 O=C(O)C(O)CO YMDB02321 [1,1,0,0,0,0|2,0,0]=4 67 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [1,1,0,0,0,0|2,0,0]=4 68 B6R0.6 CCCCCC=O YMDB01759 [1,1,0,0,0,0|1,0,0]=3 69 B6R0.6 CCCCCCO YMDB01473 [1,1,0,0,0,0|1,0,1]=4 70 B6R0.6 CCC\C=C/C=O YMDB01655 [1,1,0,0,0,0|1,0,0]=3 71 B6R0.6 CCC\C=C\CO YMDB01676 [1,1,0,0,0,0|1,0,0]=3 72 B6R0.6 CCOCCCO YMDB01423 [1,1,0,0,0,0|0,1,1]=4 73 B6R0.6 CC\C=C/CCO YMDB01420 [1,1,0,0,0,0|2,0,0]=4 74 B6R0.6 CC\C=C\CCO YMDB01421 [1,1,0,0,0,0|2,0,0]=4 75 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,2,0,0,0,0|2,0,0]=4 76 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,2,0,0,0,0|2,0,0]=4 77 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,2,0,0,0,0|2,0,0]=4 78 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,2,0,0,0,0|2,0,0]=4 79 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,2,0,0,0,0|2,0,0]=4 80 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,2,0,0,0,0|2,0,0]=4 81 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,2,0,0,0,0|2,0,0]=4 82 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,2,0,0,0,0|2,0,0]=4 83 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,2,0,0,0,0|2,0,0]=4 84 B8R0.1 CCCCC(=O)OCC YMDB01342 [0,2,0,0,0,0|1,0,0]=3 85 B8R0.1 CCCOC(=O)CCC YMDB01397 [0,2,0,0,0,0|0,1,0]=3 86 B8R0.1 CCOC(=O)CCCO YMDB01419 [0,2,0,0,0,0|2,0,0]=4 87 B8R0.6 C=CC(=O)CCCCC YMDB01444 [0,2,0,0,0,0|1,0,1]=4 88 B8R0.6 CCCCCC(=O)OC YMDB01333 [0,2,0,0,0,0|1,0,0]=3 89 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [0,2,0,0,0,0|2,0,0]=4 90 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,2,0,0,0,0|2,0,0]=4 91 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [0,2,0,0,0,0|2,0,0]=4 92 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [0,2,0,0,0,0|2,0,0]=4 93 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [0,2,0,0,0,0|2,0,0]=4 94 B8R0.9 C=CC(=O)OCC(C)C YMDB01746 [0,2,0,0,0,0|0,1,1]=4 95 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,2,0,0,0,0|0,1,0]=3 96 B8R0.7 CC(=O)NCCCC=O YMDB00209 [0,2,0,0,0,0|1,0,0]=3 97 B8R0.7 CC(=O)NCCCCN YMDB00738 [0,2,0,0,0,0|1,0,0]=3 98 B8R0.7 CCCCCCC(=O)O YMDB01705 [0,2,0,0,0,0|2,0,0]=4 99 B8R0.7 CCCCCOC(C)=O YMDB01471 [0,2,0,0,0,0|0,1,0]=3 100 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,2,0,0,0,0|1,0,1]=4 101 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,2,0,0,0,0|0,1,0]=3 102 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|0,1,0]=3 103 B6R1.1 C1CCNCC1 YMDB01338 [1,0,0,1,0,0|1,0,1]=4 104 B8R1.1 CCC1=CN=C(C)S1 YMDB01509 [0,1,0,1,0,0|1,0,1]=4 105 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,1,0,0|0,1,0]=3 106 B8R1.50 CC1SSC(C)C1=O YMDB01454 [0,1,0,1,0,0|1,0,1]=4 107 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,1,0,1,0,0|1,0,0]=3 108 B8R1.7 CC(=O)C1=NCCS1 YMDB01448 [0,1,0,1,0,0|1,0,0]=3 109 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,1,0,1,0,0|2,0,0]=4 110 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,1,0,1,0,0|2,0,0]=4