0 B6R0.1 CCC(C)CCO YMDB01428 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 CCCC(=O)OC YMDB01743 [0,0,0,0,0,0|0,0,0]=0 2 B6R0.1 CCOC(=O)CC YMDB01331 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 CC(C)=CCS YMDB01604 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.1 CC(C)CCO YMDB00570 [1,0,0,0,0,0|2,0,1]=4 5 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|0,0,0]=1 6 B5R0.1 CCCC([O-])=S YMDB01781 [1,0,0,0,0,0|0,1,1]=3 7 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|1,0,0]=2 8 B5R0.1 NCCC(=O)O YMDB00195 [1,0,0,0,0,0|1,0,0]=2 9 B5R0.2 CCCCCO YMDB01470 [1,0,0,0,0,0|2,0,1]=4 10 B5R0.2 CCSSCC YMDB01671 [1,0,0,0,0,0|3,0,0]=4 11 B5R0.2 CSCCCO YMDB01427 [1,0,0,0,0,0|1,1,1]=4 12 B5R0.3 O=C(CO)CO YMDB00018 [1,0,0,0,0,0|3,0,0]=4 13 B7R0.3 CCC(=O)CCSC YMDB01450 [0,1,0,0,0,0|1,0,0]=2 14 B7R0.3 COC(=O)CCSC YMDB01750 [0,1,0,0,0,0|0,0,0]=1 15 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,1,0,0,0,0|2,0,0]=3 16 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,1,0,0,0,0|1,0,0]=2 17 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,1,0,0,0,0|2,0,0]=3 18 B7R0.7 CCCC(=O)OCC YMDB01385 [0,1,0,0,0,0|0,0,0]=1 19 B7R0.7 CCCC(S)CCO YMDB01417 [0,1,0,0,0,0|1,1,1]=4 20 B7R0.7 CCOC(C)OCC YMDB01369 [0,1,0,0,0,0|2,0,1]=4 21 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,1,0,0,0,0|1,0,0]=2 22 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [0,1,0,0,0,0|2,0,0]=3 23 B7R1.3 OC1CCCCC1 YMDB01398 [0,0,0,1,0,0|1,0,2]=4 24 B7R1.4 CC1SCCC1=O YMDB01467 [0,0,0,1,0,0|2,0,0]=3 25 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|1,0,1]=4 26 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,0]=3 27 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|0,0,0]=2 28 B4R0.1 NCC(=O)O YMDB00016 [2,0,0,0,0,0|1,0,0]=3 29 B4R0.1 O=C(O)CO YMDB00807 [2,0,0,0,0,0|1,0,0]=3 30 B4R0.1 O=CC(=O)O YMDB00033 [2,0,0,0,0,0|1,0,1]=4 31 B4R0.2 C=COCC YMDB01335 [2,0,0,0,0,0|1,0,1]=4 32 B4R0.2 CCCCO YMDB01386 [2,0,0,0,0,0|0,0,1]=3 33 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|1,0,0]=3 34 B4R0.2 CCSCC YMDB01672 [2,0,0,0,0,0|1,0,1]=4 35 B4R0.2 CSCCO YMDB01590 [2,0,0,0,0,0|1,0,1]=4 36 B4R0.2 CSCSC YMDB01436 [2,0,0,0,0,0|1,1,0]=4 37 B4R0.2 NCCC=O YMDB00048 [2,0,0,0,0,0|1,0,0]=3 38 B4R0.2 OCCCO YMDB02312 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,1,0,0,0,0|0,0,0]=2 40 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,1,0,0,0,0|0,0,0]=2 41 B6R0.2 O=C(O)CC(=O)O YMDB01566 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.3 CC(CN)C(=O)O YMDB01560 [1,1,0,0,0,0|1,0,0]=3 43 B6R0.3 CCC(=O)C(=O)O YMDB00071 [1,1,0,0,0,0|0,0,1]=3 44 B6R0.3 CCC(=O)C(C)=O YMDB01434 [1,1,0,0,0,0|0,0,1]=3 45 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,1,0,0,0,0|0,0,0]=2 46 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,1,0,0,0,0|0,0,0]=2 47 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,1,0,0,0,0|0,0,0]=2 48 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [1,1,0,0,0,0|1,0,0]=3 49 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [1,1,0,0,0,0|1,0,1]=4 50 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [1,1,0,0,0,0|1,0,0]=3 51 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [1,1,0,0,0,0|1,0,0]=3 52 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [1,1,0,0,0,0|1,0,0]=3 53 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [1,1,0,0,0,0|1,0,0]=3 54 B6R0.3 O=C(O)C(O)CO YMDB02321 [1,1,0,0,0,0|1,0,0]=3 55 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [1,1,0,0,0,0|1,0,0]=3 56 B6R0.4 CC(C)CCCO YMDB01348 [1,1,0,0,0,0|1,0,1]=4 57 B6R0.4 CCCCC(=O)O YMDB01484 [1,1,0,0,0,0|0,0,0]=2 58 B6R0.4 CCCCC(C)O YMDB01793 [1,1,0,0,0,0|0,0,2]=4 59 B6R0.4 CCCOC(C)=O YMDB01390 [1,1,0,0,0,0|0,0,0]=2 60 B6R0.4 NCCCC(=O)O YMDB00335 [1,1,0,0,0,0|0,0,0]=2 61 B6R0.4 O=CCCC(=O)O YMDB00236 [1,1,0,0,0,0|0,0,1]=3 62 B6R0.5 CCOP(=O)(O)O YMDB02306 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.5 NCCS(=O)(=O)O YMDB00772 [1,1,0,0,0,0|2,0,0]=4 64 B6R0.6 CCCCCCO YMDB01473 [1,1,0,0,0,0|1,0,1]=4 65 B6R0.6 CCC\C=C/C=O YMDB01655 [1,1,0,0,0,0|1,0,1]=4 66 B6R0.6 CCC\C=C\CO YMDB01676 [1,1,0,0,0,0|1,0,0]=3 67 B6R0.6 CCOCCCO YMDB01423 [1,1,0,0,0,0|1,0,1]=4 68 B6R0.6 CC\C=C/CCO YMDB01420 [1,1,0,0,0,0|1,0,1]=4 69 B6R0.6 CC\C=C\CCO YMDB01421 [1,1,0,0,0,0|1,0,1]=4 70 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,2,0,0,0,0|2,0,0]=4 71 B8R0.5 CCOC(=O)CC(C)C YMDB01334 [0,2,0,0,0,0|0,0,0]=2 72 B8R0.5 CCOC(=O)CC(C)O YMDB01425 [0,2,0,0,0,0|0,0,0]=2 73 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,2,0,0,0,0|2,0,0]=4 74 B8R0.1 CCCCC(=O)OCC YMDB01342 [0,2,0,0,0,0|0,0,0]=2 75 B8R0.1 CCCOC(=O)CCC YMDB01397 [0,2,0,0,0,0|0,0,0]=2 76 B8R0.1 CCOC(=O)CCCO YMDB01419 [0,2,0,0,0,0|0,0,0]=2 77 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,2,0,0,0,0|0,0,0]=2 78 B8R0.6 C=CC(=O)CCCCC YMDB01444 [0,2,0,0,0,0|1,0,1]=4 79 B8R0.6 CCCCCC(=O)OC YMDB01333 [0,2,0,0,0,0|0,0,0]=2 80 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,2,0,0,0,0|2,0,0]=4 81 B8R0.9 C=CC(=O)OCC(C)C YMDB01746 [0,2,0,0,0,0|1,0,1]=4 82 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|0,0,0]=2 83 B6R1.1 C1CCNCC1 YMDB01338 [1,0,0,1,0,0|1,0,1]=4 84 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,1,0,0|1,0,0]=3 85 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,1,0,1,0,0|2,0,0]=4 86 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,1,0,1,0,0|2,0,0]=4