0 B7R1.3 CC1SCCSS1 YMDB01497 [1,0,0,0,0,0|3,0,0]=4 1 B7R1.3 OC1CCCCC1 YMDB01398 [1,0,0,0,0,0|0,0,2]=3 2 B9R1.3 CC1=C(O)C(=O)CCO1 YMDB01673 [0,1,0,0,0,0|1,0,2]=4 3 B7R0.4 CC(=O)NCCC=O YMDB00315 [0,0,1,0,0,0|2,0,1]=4 4 B7R0.4 CC(C)CCCCO YMDB01409 [0,0,1,0,0,0|0,0,2]=3 5 B7R0.4 CCCCCC(=O)O YMDB01424 [0,0,1,0,0,0|1,0,0]=2 6 B7R0.4 CCCCCC(C)=O YMDB01337 [0,0,1,0,0,0|0,0,0]=1 7 B7R0.4 CCCCCC(C)O YMDB01343 [0,0,1,0,0,0|0,0,2]=3 8 B7R0.7 CCCC(=O)OCC YMDB01385 [0,0,1,0,0,0|1,0,0]=2 9 B7R0.7 CCCC(S)CCO YMDB01417 [0,0,1,0,0,0|1,0,2]=4 10 B7R1.4 CC1SCCC1=O YMDB01467 [0,0,0,0,1,0|1,0,0]=2 11 B6R0.1 CCC(C)CCO YMDB01428 [1,0,1,0,0,0|0,0,2]=4 12 B6R0.1 CCCC(=O)OC YMDB01743 [1,0,1,0,0,0|1,0,0]=3 13 B6R0.1 CCOC(=O)CC YMDB01331 [1,0,1,0,0,0|1,0,0]=3 14 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,0,1,0,0,0|1,0,0]=3 15 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,0,1,0,0,0|2,0,0]=4 16 B6R0.4 CC(C)CCCO YMDB01348 [1,0,1,0,0,0|0,0,1]=3 17 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,1,0,0,0|1,0,0]=3 18 B6R0.4 CCCCC(C)O YMDB01793 [1,0,1,0,0,0|0,0,2]=4 19 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,1,0,0,0|1,0,0]=3 20 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,1,0,0,0|2,0,0]=4 21 B6R0.6 CCCCCC=O YMDB01759 [1,0,1,0,0,0|0,0,0]=2 22 B6R0.6 CCCCCCO YMDB01473 [1,0,1,0,0,0|0,0,2]=4 23 B6R0.6 CCC\C=C/C=O YMDB01655 [1,0,1,0,0,0|0,0,2]=4 24 B6R0.6 CCC\C=C\CO YMDB01676 [1,0,1,0,0,0|1,0,1]=4 25 B6R0.6 CC\C=C/CCO YMDB01420 [1,0,1,0,0,0|1,0,1]=4 26 B6R0.6 CC\C=C\CCO YMDB01421 [1,0,1,0,0,0|1,0,1]=4 27 B6R1.1 C1CCNCC1 YMDB01338 [2,0,0,0,0,0|1,0,0]=3 28 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,1,1,0,0,0|1,0,0]=3 29 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,1,1,0,0,0|1,0,0]=3 30 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,1,1,0,0,0|1,0,0]=3 31 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,1,0,0,0|1,0,1]=4 32 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,1,1,0,0,0|1,0,0]=3 33 B8R0.5 CCOC(=O)CC(C)C YMDB01334 [0,1,1,0,0,0|0,0,0]=2 34 B8R0.5 CCOC(=O)CC(C)O YMDB01425 [0,1,1,0,0,0|1,0,0]=3 35 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,1,0,0,0|1,0,1]=4 36 B8R0.6 C=CC(=O)CCCCC YMDB01444 [0,1,1,0,0,0|0,0,1]=3 37 B8R0.6 CCCCCC(=O)OC YMDB01333 [0,1,1,0,0,0|0,0,0]=2 38 B8R0.7 CC(=O)NCCCC=O YMDB00209 [0,1,1,0,0,0|1,0,1]=4 39 B8R0.7 CC(=O)NCCCCN YMDB00738 [0,1,1,0,0,0|1,0,0]=3 40 B8R0.7 CC(C)CCCCCO YMDB01717 [0,1,1,0,0,0|0,0,2]=4 41 B8R0.7 CCCCCCC(=O)O YMDB01705 [0,1,1,0,0,0|1,0,0]=3 42 B8R0.7 CCCCCOC(C)=O YMDB01471 [0,1,1,0,0,0|0,0,0]=2 43 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [0,1,1,0,0,0|1,0,0]=3 44 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [0,1,1,0,0,0|2,0,0]=4 45 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [0,1,1,0,0,0|2,0,0]=4 46 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [0,1,1,0,0,0|2,0,0]=4 47 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,1,1,0,0,0|1,0,0]=3 48 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,1,1,0,0,0|0,0,2]=4 49 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,1,1,0,0,0|1,0,0]=3 50 B8R0.1 CCCCC(=O)OCC YMDB01342 [0,1,1,0,0,0|1,0,0]=3 51 B8R0.1 CCCOC(=O)CCC YMDB01397 [0,1,1,0,0,0|0,0,0]=2 52 B8R0.1 CCOC(=O)CCCO YMDB01419 [0,1,1,0,0,0|1,0,0]=3 53 B8R0.3 C(C=O)[C@H](O)[C@H](O)CO YMDB00661 [0,1,1,0,0,0|2,0,0]=4 54 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,1,1,0,0,0|1,0,0]=3 55 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,0,1,0|1,0,0]=3 56 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,1,0,0,1,0|0,0,2]=4 57 B10R1.10 CCCC1CCCC(=O)O1 YMDB01669 [0,2,0,0,0,0|1,0,0]=3 58 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,0,1,1,0,0|1,0,1]=4 59 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,0,1,1,0,0|2,0,0]=4 60 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,0,1,1,0,0|2,0,0]=4 61 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,0,1,0,1,0|2,0,0]=4 62 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,0,1,0,1,0|1,0,1]=4 63 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,0,1,0,1,0|1,0,0]=3 64 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,0,1,0,1,0|2,0,0]=4 65 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,0,1,0,1,0|2,0,0]=4 66 B6R0.3 COC(=O)C(C)C YMDB01748 [0,0,1,0,1,0|1,0,0]=3 67 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,0,1,0,1,0|2,0,0]=4 68 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,0,1,0|1,0,0]=3