0 B6R0.4 C#CNCC(=O)O NPA021067 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.4 C(CN[N+](=O)[O-])N NPA015866 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.4 CC(=O)CCSC NPA010578 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.4 CS/C=C/C(=O)O NPA005711 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.4 C[C@H](CCSC)O NPA014443 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 C(CO)C(=O)O NPA014979 [1,0,0,0,0,0|1,0,0]=2 6 B5R0.1 C=C(C)CCO NPA031414 [1,0,0,0,0,0|3,0,0]=4 7 B7R0.3 CCCCC(C)C=C NPA006261 [0,1,0,0,0,0|2,0,1]=4 8 B7R0.4 NCCNCC(=O)O NPA027411 [0,1,0,0,0,0|1,0,0]=2 9 B7R0.5 C#CC[C@@H](C(=O)O)N NPA021207 [0,1,0,0,0,0|0,0,2]=3 10 B7R0.5 CNC[C@H](N)C(=O)O NPA027398 [0,1,0,0,0,0|1,0,0]=2 11 B7R0.6 C(C(=O)O)N[N+](=O)[O-] NPA021235 [0,1,0,0,0,0|3,0,0]=4 12 B7R0.6 C(C[N+](=O)[O-])C(=O)O NPA007876 [0,1,0,0,0,0|2,0,0]=3 13 B7R0.6 CC(=O)NCC(C)C NPA028554 [0,1,0,0,0,0|2,0,0]=3 14 B7R0.6 CC(C)CNS(=O)C NPA028557 [0,1,0,0,0,0|3,0,0]=4 15 B7R0.6 CC(C)COC(=O)C NPA006632 [0,1,0,0,0,0|2,0,0]=3 16 B7R1.12 CC1=NC1C(=O)O NPA021211 [0,0,0,1,0,0|1,0,1]=3 17 B4R0.1 C(C(=O)O)F NPA003759 [2,0,0,0,0,0|1,0,0]=3 18 B6R0.1 CCCC(=O)CC NPA012016 [1,1,0,0,0,0|1,0,0]=3 19 B6R0.3 CC(CO)C(=O)O NPA011485 [1,1,0,0,0,0|1,0,0]=3 20 B8R0.2 C#C[C@@H](O)[C@H](N)C(=O)O NPA032759 [0,2,0,0,0,0|0,0,2]=4 21 B8R0.2 C(C(C(C(=O)N)O)O)O NPA014958 [0,2,0,0,0,0|2,0,0]=4 22 B8R0.2 C(C(C(C(=O)O)N)O)Cl NPA014892 [0,2,0,0,0,0|1,0,0]=3 23 B8R0.2 C([C@H]([C@@H](C(=O)O)N)O)F NPA020062 [0,2,0,0,0,0|1,0,0]=3 24 B8R0.2 C([C@H]([C@@H](C(=O)O)N)O)O NPA007501 [0,2,0,0,0,0|1,0,0]=3 25 B8R0.23 C([C@@H](C(=O)O)N)C(Cl)Cl NPA020591 [0,2,0,0,0,0|1,0,0]=3 26 B8R0.23 C=C(C[C@@H](C(=O)O)N)Cl NPA019261 [0,2,0,0,0,0|0,0,2]=4 27 B8R0.23 CC(C)CC(C(=O)O)O NPA011422 [0,2,0,0,0,0|0,0,0]=2 28 B8R0.6 CCCCC[C@@H](CC)O NPA002709 [0,2,0,0,0,0|1,0,1]=4 29 B8R0.8 C(/C=C\Cl)[C@@H](C(=O)O)N NPA006525 [0,2,0,0,0,0|0,0,2]=4 30 B8R0.8 C(CC(C(=O)O)N)CO NPA002021 [0,2,0,0,0,0|0,0,0]=2 31 B8R0.8 CO/C=C/[C@@H](C(=O)O)N NPA017445 [0,2,0,0,0,0|0,0,2]=4 32 B8R0.9 CCC(=O)CCC(=O)C NPA013026 [0,2,0,0,0,0|1,0,0]=3 33 B8R0.9 CCC(C)CCC(=O)C NPA008166 [0,2,0,0,0,0|1,0,0]=3 34 B8R0.28 CC(=CCCC(C)O)C NPA031443 [0,2,0,0,0,0|2,0,0]=4 35 B8R0.28 CC(=O)CCC=C(C)C NPA031444 [0,2,0,0,0,0|1,0,1]=4 36 B8R0.28 CC(=O)NCCC(C)C NPA028556 [0,2,0,0,0,0|1,0,0]=3 37 B8R0.28 CC(C)CCCC(=O)C NPA012789 [0,2,0,0,0,0|1,0,0]=3 38 B8R0.28 CC(C)CCNS(=O)C NPA028558 [0,2,0,0,0,0|2,0,0]=4 39 B6R1.8 C1C(C1=O)CO NPA020911 [1,0,0,1,0,0|2,0,0]=4 40 B8R1.1 CCC1CC(=O)OC1 NPA004245 [0,1,0,1,0,0|0,0,0]=2 41 B8R1.4 CC1=CC(=O)CCO1 NPA016314 [0,1,0,1,0,0|1,0,1]=4 42 B8R1.31 C1[C@@H]([C@@H](O1)C(=O)O)N NPA020900 [0,1,0,1,0,0|1,0,0]=3 43 B8R1.22 C1CC=CCC(=O)C1 NPA016451 [0,1,0,1,0,0|1,0,1]=4 44 B8R1.77 CC1([C@H](N1)C(=O)O)C NPA018555 [0,1,0,1,0,0|1,0,0]=3 45 B8R1.21 C[C@H]1[C@H](O1)P(=O)(O)O NPA024868 [0,1,0,1,0,0|2,0,0]=4