0 B7R0.2 COC(=O)CC(C)=O T4851 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.2 NCC(O)CC(=O)O T0028 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.2 CC(=O)CC(=O)[O-] T4854 [1,0,0,0,0,0|1,0,2]=4 4 B6R0.2 CC(C)=CC(=O)O T5305 [1,0,0,0,0,0|0,0,2]=3 5 B6R0.2 CC(C)CC(=O)O T5609 [1,0,0,0,0,0|0,0,0]=1 6 B6R0.2 CC(C)CC(N)=O T0361 [1,0,0,0,0,0|1,0,0]=2 7 B6R0.2 CC(C)SC(=N)N T23300 [1,0,0,0,0,0|3,0,0]=4 8 B6R0.2 CC(O)CC(=O)O T4947 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.2 CN(C)CC(=O)O T4120 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,0,0,0,0,0|1,0,0]=2 12 B6R0.2 O=C(O)CC(=O)O T5291 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.4 C#CCCC(=O)O T0580 [1,0,0,0,0,0|0,0,2]=3 14 B6R0.4 C#CCCC(=O)[O-] T13893 [1,0,0,0,0,0|0,0,3]=4 15 B6R0.4 CSCCC(=O)O T5285 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.4 NCCCC(=O)O T0508 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.4 NC\C=C\C(=O)O T23414 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.4 O=C(O)\C=C\CO T23473 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.4 O=CNCC(=O)O T4741 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,1,0,0,0,0|0,0,1]=2 21 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,1,0,0,0,0|0,0,0]=1 22 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,1,0,0,0,0|0,0,0]=1 23 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO T5216 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,1,0,0,0,0|1,0,1]=3 25 B8R0.5 CCOC(=O)CC(=O)[O-] T22328 [0,1,0,0,0,0|1,0,2]=4 26 B8R0.19 COC(=O)CC(=O)OC T5695 [0,1,0,0,0,0|2,0,1]=4 27 B8R0.23 CC(C)C(N)CC(=O)O T5569 [0,1,0,0,0,0|1,0,0]=2 28 B8R0.23 CC(CC(=O)O)C(=O)O T5231 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.23 CN(CC(=O)O)C(=N)N T22300 [0,1,0,0,0,0|2,0,1]=4 30 B8R0.23 CN(CC(=O)O)C(=N)N T4883 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.23 N[C@@H](CC(=O)O)C(=O)O T2O2731 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.23 N[C@H](CC(=O)O)C(=O)O T4885 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.23 O=C(O)CC(O)C(=O)O T2S0850 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.23 O=C(O)C[C@H](O)C(=O)O T4838 [0,1,0,0,0,0|2,0,1]=4 35 B8R1.4 C[C@@H]1CCN=C(N)S1 T22569 [0,0,0,1,0,0|3,0,0]=4 36 B6R0.3 CC(CN)C(=O)O T4887 [0,0,0,0,1,0|1,0,0]=2 37 B6R0.3 CC(CO)C(=O)O T19619 [0,0,0,0,1,0|1,0,0]=2 38 B6R0.3 CCC(=O)C(=O)O T5060 [0,0,0,0,1,0|1,0,1]=3 39 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,0,0,0,1,0|1,0,1]=3 40 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,0,0,0,1,0|1,0,0]=2 41 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,0,0,0,1,0|1,0,0]=2 42 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,0,0,0,1,0|1,0,0]=2 43 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,0,0,0,1,0|0,0,2]=3 44 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,0,0,0,1,0|0,0,2]=3 45 B6R0.3 NC(CO)C(=O)O T8363 [0,0,0,0,1,0|2,0,0]=3 46 B6R0.3 NC(CS)C(=O)O T8141 [0,0,0,0,1,0|2,0,0]=3 47 B6R0.3 NCC(N)C(=O)O T4755 [0,0,0,0,1,0|2,0,0]=3 48 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,0,0,0,1,0|2,0,0]=3 49 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,0,0,0,1,0|2,0,0]=3 50 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,0,0,0,1,0|2,0,0]=3 51 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,0,0,0,1,0|2,0,0]=3 52 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,0,0,0,1,0|2,0,0]=3 53 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,0,0,0,1,0|2,0,0]=3 54 B6R0.3 O=C(O)C(=O)CBr T5882 [0,0,0,0,1,0|2,0,1]=4 55 B8R0.9 C=CC(N)CCC(=O)O T0128 [0,0,0,0,0,1|1,0,2]=4 56 B8R0.9 NCC(=O)CCC(=O)O T1662 [0,0,0,0,0,1|2,0,1]=4 57 B8R0.9 NCC(=O)NCC(=O)O T5286 [0,0,0,0,0,1|2,0,1]=4 58 B5R0.1 CC(C)\C=N\O T4930 [2,0,0,0,0,0|1,0,1]=4 59 B5R0.1 CCCC(=O)[O-] T1393 [2,0,0,0,0,0|0,0,1]=3 60 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.1 CNCC(=O)O T6975 [2,0,0,0,0,0|1,0,0]=3 62 B5R0.1 C[C@@H](O)CCO T19538 [2,0,0,0,0,0|1,0,1]=4 63 B5R0.1 C\C=C\C(=O)O T5301 [2,0,0,0,0,0|0,0,2]=4 64 B5R0.1 NCCC(=O)O T0627 [2,0,0,0,0,0|1,0,0]=3 65 B5R0.1 NCCS(=O)O T5225 [2,0,0,0,0,0|2,0,0]=4 66 B5R0.1 NOCC(=O)O T5880 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.3 CCC(C)C=O T5090 [2,0,0,0,0,0|0,0,0]=2 68 B5R0.3 O=CC(O)CO T4918 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.3 OCC(O)CO T4776 [2,0,0,0,0,0|2,0,0]=4 70 B5R0.3 OCC(S)CS T0781 [2,0,0,0,0,0|2,0,0]=4 71 B7R0.9 CC(C)(O)CC(=O)O T0613 [1,1,0,0,0,0|0,0,0]=2 72 B7R0.9 CC(O)CC(C)(C)O T0763 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [1,1,0,0,0,0|1,0,0]=3 74 B7R0.9 C[N+](C)(C)CC(=O)[O-] T3243 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.16 CC(C)C(=O)C(=O)O T5232 [1,1,0,0,0,0|0,0,1]=3 76 B7R0.16 CC(C)C(O)C(=O)O T5273 [1,1,0,0,0,0|0,0,0]=2 77 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [1,1,0,0,0,0|0,0,0]=2 78 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [1,1,0,0,0,0|1,0,0]=3 79 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [1,1,0,0,0,0|1,0,0]=3 80 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [1,1,0,0,0,0|1,0,0]=3 81 B7R0.4 NCCCCC(=O)O T5089 [1,1,0,0,0,0|0,0,0]=2 82 B7R0.6 CC(=O)CCC(=O)O T5551 [1,1,0,0,0,0|0,0,1]=3 83 B7R0.6 CC(=O)NCC(=O)O T4822 [1,1,0,0,0,0|1,0,1]=4 84 B7R0.6 O=C(O)CCC(=O)O T2719 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.6 O=C(O)CC[N+](=O)[O-] T3009 [1,1,0,0,0,0|2,0,0]=4 86 B7R0.8 C[P@@](=O)(O)CCCN T23368 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.8 NCCCS(=O)(=O)O T0883 [1,1,0,0,0,0|2,0,0]=4 88 B7R0.13 CCC(C)(O)C(=O)O T5550 [0,1,0,0,1,0|0,0,0]=2 89 B9R0.7 CC(CCC(=O)O)C(=O)O T5063 [0,1,0,0,0,1|1,0,1]=4 90 B9R0.7 CC(CCC(=O)O)C(=O)O T5260 [0,1,0,0,0,1|1,0,1]=4 91 B9R0.7 CC(S)C(=O)NCC(=O)O T1630 [0,1,0,0,0,1|1,0,1]=4 92 B9R0.27 O=C(CO)[C@@H](O)[C@H](O)CO TQ0190 [0,2,0,0,0,0|2,0,0]=4 93 B9R0.29 CCC(C)C(CC)C(N)=O T17215 [0,2,0,0,0,0|1,0,0]=3 94 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O T7448 [0,2,0,0,0,0|0,0,0]=2 95 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O T2P2919 [0,2,0,0,0,0|0,0,0]=2 96 B9R0.53 CC(CC(=O)O)CC(=O)O T4766 [0,2,0,0,0,0|0,0,1]=3 97 B9R0.53 O=C(O)CC(O)CC(=O)O TQ0024 [0,2,0,0,0,0|1,0,1]=4 98 B9R0.58 CC(O)(CCO)CC(=O)O T19426 [0,2,0,0,0,0|0,0,0]=2 99 B9R0.39 CN[C@H](CC(=O)O)C(=O)O T6608 [0,2,0,0,0,0|1,0,1]=4 100 B7R1.18 O=C(O)C1CCN1 T8100 [1,0,0,1,0,0|1,0,0]=3 101 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,0,0,1,1,0|1,0,0]=3 102 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 T2A2476 [0,0,0,1,0,1|2,0,0]=4 103 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 T4712 [0,0,0,1,0,1|2,0,0]=4 104 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 T0507 [0,0,0,1,0,1|1,0,1]=4 105 B9R1.35 O=C1CC[C@H](C(=O)O)N1 T4814 [0,0,0,1,0,1|1,0,1]=4 106 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,1,0,1,0,0|0,0,0]=2 107 B5R0.5 CC(=O)C(=O)O T4804 [1,0,0,0,1,0|1,0,1]=4 108 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,0,0,0,1,0|1,0,0]=3 109 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,0,0,0,1,0|1,0,0]=3 110 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [1,0,0,0,1,0|1,0,1]=4 111 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,0,0,0,1,0|1,0,0]=3 112 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,0,0,0,1,0|1,0,0]=3 113 B5R0.5 C[C@H](O)C(=O)O T4845 [1,0,0,0,1,0|1,0,0]=3 114 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [1,0,0,0,1,0|1,0,1]=4