0 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,0,0,0,0,0|1,0,2]=3 1 B8R1.7 CC(=O)C1=NCCS1 YMDB01448 [0,0,0,0,0,0|2,0,2]=4 2 B8R1.7 O=C(O)C1CCC=N1 YMDB00243 [0,0,0,0,0,0|0,0,2]=2 3 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,0,0,0,0,0|0,0,0]=0 4 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,0,0,0,0,0|0,0,0]=0 5 B7R1.1 OCC1CCCC1 YMDB01361 [1,0,0,0,0,0|1,0,1]=3 6 B9R1.35 O=C(O)C1CC(O)C=N1 YMDB00718 [0,1,0,0,0,0|0,0,2]=3 7 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 YMDB00723 [0,1,0,0,0,0|0,0,0]=1 8 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,1,0,0,0,0|0,0,1]=2 9 B7R0.4 CCCCCC(=O)O YMDB01424 [0,0,1,0,0,0|1,0,0]=2 10 B7R0.4 CCCCCC(C)=O YMDB01337 [0,0,1,0,0,0|2,0,0]=3 11 B7R0.4 CCCCCC(C)O YMDB01343 [0,0,1,0,0,0|2,0,1]=4 12 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,0,1,0,0,0|2,0,1]=4 13 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,0,1,0,0,0|1,0,0]=2 14 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,0,1,0,0,0|0,0,0]=1 15 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,0,1,0,0,0|1,0,0]=2 16 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,0,1,0,0,0|1,0,1]=3 17 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,0,1,0,0,0|1,0,0]=2 18 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,0,1,0,0,0|1,0,0]=2 19 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,0,1,0,0,0|1,0,2]=4 20 B9R1.6 O=C(O)C1CCCCN1 YMDB01675 [0,0,0,0,0,1|0,0,0]=1 21 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,1,0,0,0|0,0,0]=2 22 B6R0.4 CCCCC(C)O YMDB01793 [1,0,1,0,0,0|1,0,1]=4 23 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,1,0,0,0|2,0,0]=4 24 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,1,0,0,0|0,0,0]=2 25 B6R0.4 O=CCCC(=O)O YMDB00236 [1,0,1,0,0,0|1,0,1]=4 26 B6R0.6 CCCCCC=O YMDB01759 [1,0,1,0,0,0|1,0,0]=3 27 B6R0.6 CCCCCCO YMDB01473 [1,0,1,0,0,0|1,0,1]=4 28 B6R0.6 CCC\C=C/C=O YMDB01655 [1,0,1,0,0,0|1,0,1]=4 29 B6R0.6 NCCCCCN YMDB02303 [1,0,1,0,0,0|1,0,1]=4 30 B6R0.3 CC(CN)C(=O)O YMDB01560 [1,0,1,0,0,0|1,0,0]=3 31 B6R0.3 CCC(=O)C(=O)O YMDB00071 [1,0,1,0,0,0|1,0,1]=4 32 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,0,1,0,0,0|0,0,0]=2 33 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,0,1,0,0,0|1,0,0]=3 34 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,0,1,0,0,0|0,0,0]=2 35 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [1,0,1,0,0,0|1,0,0]=3 36 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [1,0,1,0,0,0|1,0,1]=4 37 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [1,0,1,0,0,0|1,0,0]=3 38 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [1,0,1,0,0,0|1,0,0]=3 39 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [1,0,1,0,0,0|1,0,0]=3 40 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [1,0,1,0,0,0|1,0,0]=3 41 B6R0.3 O=C(O)C(O)CO YMDB02321 [1,0,1,0,0,0|2,0,0]=4 42 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [1,0,1,0,0,0|2,0,0]=4 43 B6R1.2 O=C1CCCO1 YMDB01418 [2,0,0,0,0,0|1,0,1]=4 44 B8R0.6 C=CC(=O)CCCCC YMDB01444 [0,1,1,0,0,0|2,0,0]=4 45 B8R0.6 CCCCCC(=O)OC YMDB01333 [0,1,1,0,0,0|1,0,0]=3 46 B8R0.7 CC(=O)NCCCCN YMDB00738 [0,1,1,0,0,0|1,0,0]=3 47 B8R0.7 CCCCCCC(=O)O YMDB01705 [0,1,1,0,0,0|1,0,0]=3 48 B8R0.7 CCCCCOC(C)=O YMDB01471 [0,1,1,0,0,0|2,0,0]=4 49 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [0,1,1,0,0,0|1,0,0]=3 50 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [0,1,1,0,0,0|2,0,0]=4 51 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [0,1,1,0,0,0|2,0,0]=4 52 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [0,1,1,0,0,0|0,0,0]=2 53 B8R0.8 N[C@@H](CCC=O)C(=O)O YMDB00918 [0,1,1,0,0,0|1,0,1]=4 54 B8R0.9 N#CC(N)CCC(=O)O YMDB00784 [0,1,1,0,0,0|0,0,2]=4 55 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [0,1,1,0,0,0|0,0,1]=3 56 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,1,1,0,0,0|1,0,1]=4 57 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,1,1,0,0,0|0,0,0]=2 58 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,1,1,0,0,0|1,0,0]=3 59 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,1,0,0,0|1,0,1]=4 60 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,1,1,0,0,0|0,0,0]=2 61 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO YMDB00494 [0,1,1,0,0,0|1,0,0]=3 62 B8R0.23 CC(=O)N[C@@H](C)C(=O)O YMDB01758 [0,1,1,0,0,0|0,0,1]=3 63 B8R0.23 CC(=O)N[C@H](C)C(=O)O YMDB00855 [0,1,1,0,0,0|0,0,1]=3 64 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,1,0,0,0|1,0,1]=4 65 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,1,1,0,0,0|1,0,0]=3 66 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,1,1,0,0,0|0,0,0]=2 67 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,1,1,0,0,0|0,0,0]=2 68 B8R0.23 NC(=O)C[C@@H](N)C(=O)O YMDB00849 [0,1,1,0,0,0|1,0,1]=4 69 B8R0.23 NC(=O)C[C@H](N)C(=O)O YMDB00226 [0,1,1,0,0,0|1,0,1]=4 70 B8R0.23 N[C@@H](CC(=O)O)C(=O)O YMDB00896 [0,1,1,0,0,0|1,0,1]=4