0 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.9 CC(C)(O)CC(O)=O T0613 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [0,0,0,0,0,0|0,0,1]=1 3 B7R0.9 C[N+](C)(C)CC([O-])=O T3243 [0,0,0,0,0,0|0,0,0]=0 4 B6R0.2 CC(=O)CC([O-])=O T13528 [1,0,0,0,0,0|2,0,0]=3 5 B6R0.2 CC(=O)CC([O-])=O T4854 [1,0,0,0,0,0|2,0,0]=3 6 B6R0.2 CC(C)=CC(O)=O T5305 [1,0,0,0,0,0|1,0,2]=4 7 B6R0.2 CC(C)CC(N)=O T0361 [1,0,0,0,0,0|2,0,0]=3 8 B6R0.2 CC(C)CC(O)=O T5609 [1,0,0,0,0,0|1,0,1]=3 9 B6R0.2 CC(CC(O)=O)N TN6756 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.2 CC(O)CC(O)=O T4947 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.2 CN(C)CC(O)=O T4120 [1,0,0,0,0,0|0,0,2]=3 12 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.5 C[N+](C)(C)CCCl T20738 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.5 C[N+](C)(C)CCI T32172 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.5 C[N+](C)(C)CCO T1039 [1,0,0,0,0,0|0,0,2]=3 18 B6R0.5 C[N+](C)(C)CCO T14341 [1,0,0,0,0,0|0,0,2]=3 19 B6R0.5 C[N+](C)(C)CCO T8734 [1,0,0,0,0,0|0,0,2]=3 20 B8R0.27 CC(C)(O)C(O)C(O)=O T50050 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.27 CC(C)(S)C(N)C(O)=O T0983L [0,1,0,0,0,0|2,0,1]=4 22 B8R0.27 CC(C)(S)[C@@H](N)C(O)=O T0983 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.27 CC(C)(S)[C@H](N)C(O)=O T20118 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.27 C[C@@H](C([O-])=O)[N+](C)(C)C T34947 [0,1,0,0,0,0|0,0,0]=1 25 B6R0.7 CC(C)(N)C(O)=O T4831 [0,0,0,0,1,0|2,0,1]=4 26 B6R0.7 CC(C)(O)C(O)=O T4787 [0,0,0,0,1,0|2,0,1]=4 27 B8R0.29 CC(C)(O)CCC([O-])=O T29058 [0,0,0,0,0,1|2,0,0]=3 28 B5R0.1 CCCC([O-])=O T1393 [2,0,0,0,0,0|1,0,0]=3 29 B5R0.1 CN(C)CC=O T19099 [2,0,0,0,0,0|0,0,1]=3 30 B5R0.1 CN(C)CC=O T19100 [2,0,0,0,0,0|0,0,1]=3 31 B5R0.1 CNCC(O)=O T6975 [2,0,0,0,0,0|0,0,2]=4 32 B7R0.2 CCC(C)CC(O)=O T19122 [1,1,0,0,0,0|1,0,1]=4 33 B7R0.16 CC(C)C(O)C(O)=O T5273 [1,1,0,0,0,0|1,0,1]=4 34 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [1,1,0,0,0,0|1,0,1]=4 35 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [1,1,0,0,0,0|1,0,1]=4 36 B7R0.16 NC(C(C)C)C(O)=O T9294 [1,1,0,0,0,0|1,0,1]=4 37 B9R0.57 CC(C)(C)C[C@H](N)C(O)=O T31907 [0,1,0,0,0,1|1,0,1]=4 38 B9R1.138 CC1(C)COC(=O)[C@@H]1O T4828 [0,1,0,1,0,0|1,0,1]=4 39 B5R0.5 CC(=O)C([O-])=O T7717 [1,0,0,0,1,0|2,0,0]=4 40 B5R0.5 CC(O)C([O-])=O T20574 [1,0,0,0,1,0|2,0,0]=4 41 B5R0.5 CC(O)C([O-])=O T32809 [1,0,0,0,1,0|2,0,0]=4 42 B5R0.5 CC(O)C([O-])=O T5220 [1,0,0,0,1,0|2,0,0]=4 43 B5R0.5 CN(C)C(C)=O T19439 [1,0,0,0,1,0|1,0,1]=4 44 B5R0.5 C[C@H](O)C([O-])=O T4103 [1,0,0,0,1,0|2,0,0]=4 45 B7R0.6 CC(C)CCC(O)=O T19138 [1,0,0,0,0,1|1,0,1]=4 46 B9R0.56 CC(=O)OCC[N+](C)(C)C T1221 [0,0,0,0,0,2|1,0,0]=3 47 B9R0.56 CC(=O)OCC[N+](C)(C)C T20344 [0,0,0,0,0,2|1,0,0]=3 48 B9R0.56 CC(=O)OCC[N+](C)(C)C T20522 [0,0,0,0,0,2|1,0,0]=3 49 B9R0.56 CC(=O)OCC[N+](C)(C)C T6751 [0,0,0,0,0,2|1,0,0]=3 50 B9R0.56 C[N+](C)(C)CCCC(O)=O T4702 [0,0,0,0,0,2|0,0,1]=3 51 B9R0.56 C[N+](C)(C)NCCC([O-])=O T3268 [0,0,0,0,0,2|0,0,0]=2