0 B6R0.2 CC(=O)CC(=O)[O-] T4854 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(C)=CC(=O)O T5305 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.2 CC(C)CC(=O)O T5609 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.2 CC(C)SC(=N)N T23300 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.2 CC(O)CC(=O)O T4947 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.2 CN(C)CC(=O)O T4120 [0,0,0,0,0,0|1,0,0]=1 7 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.2 O=C(O)CC(=O)O T5291 [0,0,0,0,0,0|4,0,0]=4 10 B5R0.1 CCCC(=O)[O-] T1393 [1,0,0,0,0,0|2,0,0]=3 11 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.1 CCSC(=N)N T22761 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|1,0,0]=2 14 B5R0.1 C\C=C\C(=O)O T5301 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.1 NOCC(=O)O T5880 [1,0,0,0,0,0|3,0,0]=4 17 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [0,1,0,0,0,0|3,0,0]=4 18 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,1,0,0,0,0|1,0,2]=4 19 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|3,0,0]=4 20 B7R0.2 NCC(O)CC(=O)O T0028 [0,1,0,0,0,0|3,0,0]=4 21 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,1,0,0,0,0|3,0,0]=4 22 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [0,1,0,0,0,0|1,0,1]=3 24 B7R0.9 C[N+](C)(C)CC(=O)[O-] T3243 [0,1,0,0,0,0|1,0,1]=3 25 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,0,0|3,0,0]=4 29 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,1,0,0,0,0|3,0,0]=4 31 B7R1.2 Cn1ccc(N)n1 T3295 [0,0,0,1,0,0|2,0,1]=4 32 B5R0.5 CC(=O)C(=O)O T4804 [0,0,0,0,1,0|3,0,0]=4 33 B5R0.5 CC(=O)C(=O)[O-] T7717 [0,0,0,0,1,0|3,0,0]=4 34 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,0,0,0,1,0|3,0,0]=4 35 B5R0.5 C[C@@H](O)C(=O)O T10943 [0,0,0,0,1,0|3,0,0]=4 36 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [0,0,0,0,1,0|3,0,0]=4 37 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,0,0,0,1,0|3,0,0]=4 38 B5R0.5 C[C@H](N)C(=O)O TN1003 [0,0,0,0,1,0|3,0,0]=4 39 B5R0.5 C[C@H](O)C(=O)O T4845 [0,0,0,0,1,0|3,0,0]=4 40 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [0,0,0,0,1,0|3,0,0]=4 41 B7R0.6 CC(=O)CCC(=O)O T5551 [0,0,0,0,0,1|3,0,0]=4 42 B7R0.6 CC(=O)NCC(=O)O T4822 [0,0,0,0,0,1|3,0,0]=4 43 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|2,0,0]=4 44 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 45 B4R0.1 CNC(=N)N T21215 [2,0,0,0,0,0|1,0,0]=3 46 B4R0.1 CNC(=N)N T4904 [2,0,0,0,0,0|1,0,0]=3 47 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|1,0,0]=3 48 B4R0.1 CSC(=N)N T22419 [2,0,0,0,0,0|2,0,0]=4 49 B4R0.1 N=C(N)NN T0358 [2,0,0,0,0,0|2,0,0]=4 50 B4R0.1 NC(=O)NO T0676 [2,0,0,0,0,0|1,0,0]=3 51 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|1,0,0]=3 52 B4R0.1 NCC(=O)[O-] T4505 [2,0,0,0,0,0|1,0,0]=3 53 B4R0.1 NCC(=O)[O-] T4512 [2,0,0,0,0,0|1,0,0]=3 54 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|0,0,0]=2 55 B4R0.1 NNC(N)=O T1732 [2,0,0,0,0,0|1,0,0]=3 56 B4R0.1 O=C(O)CO T5985 [2,0,0,0,0,0|2,0,0]=4 57 B4R0.1 O=C([O-])CS T8530 [2,0,0,0,0,0|2,0,0]=4 58 B4R0.1 O=C([O-])C[O-] T2410 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.1 N#CCC(=O)NN T0704 [1,1,0,0,0,0|2,0,0]=4 60 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,1,0,0,0,0|2,0,0]=4 61 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.4 CSCCC(=O)O T5285 [1,1,0,0,0,0|2,0,0]=4 64 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|2,0,0]=4 65 B6R0.4 O=CNCC(=O)O T4741 [1,1,0,0,0,0|1,0,1]=4 66 B6R0.7 CC(C)(N)C(=O)O T4831 [0,1,0,0,1,0|2,0,0]=4 67 B6R0.7 CC(C)(O)C(=O)O T4787 [0,1,0,0,1,0|2,0,0]=4 68 B6R0.7 CN(C)S(=O)(=O)Cl T0661 [0,1,0,0,1,0|2,0,0]=4 69 B8R0.23 CC(C)C(N)CC(=O)O T5569 [0,1,0,0,0,1|2,0,0]=4 70 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,1,0,0,0,1|2,0,0]=4 71 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,1,0,0,0,1|2,0,0]=4 72 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,1,0,0,0,1|2,0,0]=4 73 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,1,0,0,0,1|2,0,0]=4 74 B8R0.23 CN(C)C(=N)NC(=N)N T0740 [0,1,0,0,0,1|1,0,1]=4 75 B8R0.23 CN(C)C(=N)NC(=N)N T8526 [0,1,0,0,0,1|1,0,1]=4 76 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,2,0,0,0,0|2,0,0]=4 77 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,2,0,0,0,0|2,0,0]=4 78 B8R0.27 CC(C)(S)C(N)C(=O)O T0983L [0,2,0,0,0,0|2,0,0]=4 79 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O T0983 [0,2,0,0,0,0|2,0,0]=4 80 B6R1.2 O=C1NCCN1 T0630 [1,0,0,1,0,0|2,0,0]=4 81 B8R1.18 CN1CC(=O)N=C1N T0496 [0,1,0,1,0,0|0,0,2]=4 82 B8R1.18 CN1CC(=O)NC1=O T5236 [0,1,0,1,0,0|0,0,1]=3 83 B8R1.18 NN1CC(=O)NC1=O T0668 [0,1,0,1,0,0|1,0,1]=4