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|2,0,0]=2 2 B7R0.9 CC(O)CC(C)(C)O T0763 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [0,0,0,0,0,0|0,0,0]=0 4 B7R0.9 C[N+](C)(C)CC([O-])=O T3243 [0,0,0,0,0,0|0,0,1]=1 5 B7R0.9 OC(=O)CP(O)(O)=O T4729 [0,0,0,0,0,0|3,1,0]=4 6 B6R0.2 CC(=O)CC([O-])=O T13528 [1,0,0,0,0,0|2,0,1]=4 7 B6R0.2 CC(=O)CC([O-])=O T4854 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.2 CC(C)=CC(O)=O T5305 [1,0,0,0,0,0|1,0,1]=3 9 B6R0.2 CC(C)CC(N)=O T0361 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.2 CC(C)CC(O)=O T5609 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.2 CC(CC(O)=O)N TN6756 [1,0,0,0,0,0|2,0,0]=3 12 B6R0.2 CC(O)CC(O)=O T4947 [1,0,0,0,0,0|2,0,0]=3 13 B6R0.2 CN(C)CC(O)=O T4120 [1,0,0,0,0,0|0,0,1]=2 14 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.2 OC(=O)CC(O)=O T5291 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.5 C[N+](C)(C)CCCl T20738 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.5 C[N+](C)(C)CCI T32172 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.5 C[N+](C)(C)CCO T1039 [1,0,0,0,0,0|0,0,1]=2 20 B6R0.5 C[N+](C)(C)CCO T14341 [1,0,0,0,0,0|0,0,1]=2 21 B6R0.5 C[N+](C)(C)CCO T8734 [1,0,0,0,0,0|0,0,1]=2 22 B8R0.27 CC(C)(O)C(O)C(O)=O T50050 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.27 CC(C)(S)C(N)C(O)=O T0983L [0,1,0,0,0,0|2,0,0]=3 24 B8R0.27 CC(C)(S)[C@@H](N)C(O)=O T0983 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.27 CC(C)(S)[C@H](N)C(O)=O T20118 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.27 C[C@@H](C([O-])=O)[N+](C)(C)C T34947 [0,1,0,0,0,0|0,0,1]=2 27 B8R1.51 CC1(C)COC(N)=N1 T35183 [0,0,0,1,0,0|3,0,0]=4 28 B6R0.7 CC(C)(N)C(O)=O T4831 [0,0,0,0,1,0|2,0,0]=3 29 B6R0.7 CC(C)(O)C(O)=O T4787 [0,0,0,0,1,0|2,0,0]=3 30 B6R0.7 CC(Cl)(Cl)C(O)=O T31194 [0,0,0,0,1,0|3,0,0]=4 31 B8R0.29 CC(C)(O)CCC([O-])=O T29058 [0,0,0,0,0,1|2,0,1]=4 32 B5R0.1 C/C=C/C(O)=O T5301 [2,0,0,0,0,0|1,0,1]=4 33 B5R0.1 CCCC([O-])=O T1393 [2,0,0,0,0,0|1,0,1]=4 34 B5R0.1 CN(C)CC=O T19099 [2,0,0,0,0,0|0,0,1]=3 35 B5R0.1 CN(C)CC=O T19100 [2,0,0,0,0,0|0,0,1]=3 36 B5R0.1 CNCC(O)=O T6975 [2,0,0,0,0,0|0,0,1]=3 37 B5R0.1 NCCC(O)=O T0627 [2,0,0,0,0,0|2,0,0]=4 38 B5R0.1 NOCC(O)=O T29033 [2,0,0,0,0,0|2,0,0]=4 39 B5R0.1 NOCC(O)=O T5880 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.2 CCC(C)CC(O)=O T19122 [1,1,0,0,0,0|1,0,0]=3 41 B7R0.2 CCC(O)CC(O)=O T19121 [1,1,0,0,0,0|2,0,0]=4 42 B7R0.2 COC(=O)CC(C)=O T4851 [1,1,0,0,0,0|2,0,0]=4 43 B7R0.2 NCC(O)CC(O)=O T0028 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [1,1,0,0,0,0|2,0,0]=4 45 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [1,1,0,0,0,0|2,0,0]=4 46 B7R0.16 CC(C)C(=O)C(O)=O T5232 [1,1,0,0,0,0|1,0,1]=4 47 B7R0.16 CC(C)C(O)C(O)=O T5273 [1,1,0,0,0,0|1,0,0]=3 48 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [1,1,0,0,0,0|1,0,0]=3 49 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [1,1,0,0,0,0|1,0,0]=3 50 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [1,1,0,0,0,0|2,0,0]=4 52 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [1,1,0,0,0,0|2,0,0]=4 53 B7R0.16 NC(C(C)C)C(O)=O T9294 [1,1,0,0,0,0|1,0,0]=3 54 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [1,1,0,0,0,0|2,0,0]=4 55 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [1,1,0,0,0,0|2,0,0]=4 56 B7R0.13 CCC(C)(O)C(O)=O T5550 [0,1,0,0,1,0|2,0,0]=4 57 B7R0.13 CC[C@@](C)(N)C(O)=O T20589 [0,1,0,0,1,0|2,0,0]=4 58 B9R0.57 CC(C)(C)C[C@H](N)C(O)=O T31907 [0,1,0,0,0,1|1,0,0]=3 59 B9R0.11 CC(C)(CC(O)=O)C(O)=O T19092 [0,2,0,0,0,0|1,0,1]=4 60 B9R0.58 CC(O)(CCO)CC(O)=O T19427 [0,2,0,0,0,0|2,0,0]=4 61 B9R0.58 C[C@](O)(CCO)CC(O)=O T32825 [0,2,0,0,0,0|2,0,0]=4 62 B9R0.58 O=C(O)CC(C)(O)CCO T19426 [0,2,0,0,0,0|2,0,0]=4 63 B7R1.19 NC1(CC1)C(O)=O T4752 [0,0,0,1,1,0|2,0,0]=4 64 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,1,0,1,0,0|2,0,0]=4 65 B9R1.138 CC1(C)COC(=O)C1=O T20466 [0,1,0,1,0,0|1,0,1]=4 66 B9R1.138 CC1(C)COC(=O)[C@@H]1O T4828 [0,1,0,1,0,0|1,0,0]=3 67 B5R0.5 CC(=O)C(O)=O T4804 [1,0,0,0,1,0|2,0,0]=4 68 B5R0.5 CC(O)C(O)=O TN6945 [1,0,0,0,1,0|2,0,0]=4 69 B5R0.5 CN(C)C(C)=O T19439 [1,0,0,0,1,0|1,0,1]=4 70 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,0,0,0,1,0|2,0,0]=4 71 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,0,0,0,1,0|2,0,0]=4 72 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,0,0,0,1,0|2,0,0]=4 73 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,0,0,0,1,0|2,0,0]=4 74 B5R0.5 C[C@H](O)C(O)=O T4845 [1,0,0,0,1,0|2,0,0]=4 75 B5R0.5 O=C(O)[C@H](C)N T34103 [1,0,0,0,1,0|2,0,0]=4 76 B7R0.6 CC(=O)CCC(O)=O T5551 [1,0,0,0,0,1|2,0,0]=4 77 B7R0.6 CC(=O)NCC(O)=O T4822 [1,0,0,0,0,1|2,0,0]=4 78 B7R0.6 CC(C)CCC(O)=O T19138 [1,0,0,0,0,1|1,0,0]=3 79 B9R0.56 CC(=O)OCC[N+](C)(C)C T1221 [0,0,0,0,0,2|1,0,0]=3 80 B9R0.56 CC(=O)OCC[N+](C)(C)C T20344 [0,0,0,0,0,2|1,0,0]=3 81 B9R0.56 CC(=O)OCC[N+](C)(C)C T20522 [0,0,0,0,0,2|1,0,0]=3 82 B9R0.56 CC(=O)OCC[N+](C)(C)C T6751 [0,0,0,0,0,2|1,0,0]=3 83 B9R0.56 C[N+](C)(C)CCCC(O)=O T4702 [0,0,0,0,0,2|0,0,0]=2 84 B9R0.56 C[N+](C)(C)NCCC([O-])=O T3268 [0,0,0,0,0,2|0,0,1]=3