0 B9R1.6 O=C(O)C1CCCCN1 YMDB01675 [0,0,0,0,0,0|1,0,0]=1 1 B8R0.7 CC(=O)NCCCCN YMDB00738 [0,0,1,0,0,0|3,0,0]=4 2 B8R0.7 CCCCCCC(=O)O YMDB01705 [0,0,1,0,0,0|0,0,0]=1 3 B8R0.7 CCCCCOC(C)=O YMDB01471 [0,0,1,0,0,0|2,0,0]=3 4 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [0,0,1,0,0,0|1,0,0]=2 5 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,0,1,0,0,0|2,0,1]=4 6 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [0,0,1,0,0,0|2,0,0]=3 7 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [0,0,1,0,0,0|2,0,0]=3 8 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [0,0,1,0,0,0|2,0,0]=3 9 B8R0.8 N[C@@H](CCC=O)C(=O)O YMDB00918 [0,0,1,0,0,0|2,0,1]=4 10 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,0,0,0,1,0|2,0,1]=4 11 B8R1.7 O=C(O)C1CCC=N1 YMDB00243 [0,0,0,0,1,0|1,0,1]=3 12 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,0,0,0,1,0|1,0,0]=2 13 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,0,0,0,1,0|1,0,0]=2 14 B7R0.1 CCCCCCC=O YMDB01704 [1,0,1,0,0,0|0,0,0]=2 15 B7R0.1 CCCCCCCO YMDB01475 [1,0,1,0,0,0|0,0,1]=3 16 B7R0.1 CCCC\C=C\C=O YMDB01706 [1,0,1,0,0,0|0,0,2]=4 17 B7R0.1 OCCCCCCO YMDB01709 [1,0,1,0,0,0|1,0,1]=4 18 B7R0.4 CCCCCC(=O)O YMDB01424 [1,0,1,0,0,0|0,0,0]=2 19 B7R0.4 CCCCCC(C)=O YMDB01337 [1,0,1,0,0,0|1,0,0]=3 20 B7R0.4 CCCCCC(C)O YMDB01343 [1,0,1,0,0,0|1,0,1]=4 21 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,0,1,0,0,0|1,0,0]=3 22 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,0,1,0,0,0|1,0,0]=3 23 B7R0.5 NC(CCS)C(=O)O YMDB00371 [1,0,1,0,0,0|2,0,0]=4 24 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [1,0,1,0,0,0|2,0,0]=4 25 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [1,0,1,0,0,0|2,0,0]=4 26 B7R1.3 OC1CCCCC1 YMDB01398 [2,0,0,0,0,0|0,0,0]=2 27 B9R0.2 CCCCCCCC(=O)O YMDB00676 [0,1,1,0,0,0|0,0,0]=2 28 B9R0.2 CCCCCCCC(C)=O YMDB01383 [0,1,1,0,0,0|1,0,0]=3 29 B9R0.2 CCCCCCOC(C)=O YMDB01384 [0,1,1,0,0,0|1,0,0]=3 30 B9R0.46 CCCCCOC(=O)CC YMDB01636 [0,1,1,0,0,0|2,0,0]=4 31 B9R0.47 NC(CCCC=O)C(=O)O YMDB00346 [0,1,1,0,0,0|1,0,1]=4 32 B9R0.47 NCCCC[C@H](N)C(=O)O YMDB00330 [0,1,1,0,0,0|1,0,0]=3 33 B9R0.47 N[C@@H](CCCC=O)C(=O)O YMDB00721 [0,1,1,0,0,0|1,0,1]=4 34 B9R0.48 CCOC(=O)CCC(=O)O YMDB01402 [0,1,1,0,0,0|1,0,1]=4 35 B9R0.55 CC(=O)NCCCC(=O)O YMDB00489 [0,1,1,0,0,0|1,0,1]=4 36 B9R0.7 CC(CCC(=O)O)C(=O)O YMDB01573 [0,1,1,0,0,0|1,0,1]=4 37 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O YMDB00347 [0,1,1,0,0,0|2,0,0]=4 38 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O YMDB00035 [0,1,1,0,0,0|2,0,0]=4 39 B9R1.35 O=C(O)C1CC(O)C=N1 YMDB00718 [0,1,0,0,1,0|1,0,1]=4 40 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 YMDB00723 [0,1,0,0,1,0|1,0,0]=3 41 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,1,0,0,1,0|1,0,1]=4 42 B7R1.1 OCC1CCCC1 YMDB01361 [1,0,0,0,1,0|0,0,1]=3