0 B6R0.2 CC(=O)CC(=O)[O-] T4854 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.2 CC(C)=CC(=O)O T5305 [0,0,0,0,0,0|0,0,2]=2 2 B6R0.2 CC(C)CC(=O)O T5609 [0,0,0,0,0,0|0,0,0]=0 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|1,0,0]=1 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|1,0,0]=1 8 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,0,0,0,0,0|1,0,0]=1 9 B6R0.2 O=C(O)CC(=O)O T5291 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|0,0,3]=4 11 B5R0.1 CC(C)\C=N\O T4930 [1,0,0,0,0,0|1,0,1]=3 12 B5R0.1 CCCC(=O)[O-] T1393 [1,0,0,0,0,0|0,0,1]=2 13 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,0]=3 14 B5R0.1 CCSC(=N)N T22761 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|1,0,0]=2 16 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|1,0,1]=3 17 B5R0.1 C\C=C\C(=O)O T5301 [1,0,0,0,0,0|0,0,2]=3 18 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|1,0,0]=2 19 B5R0.1 NCCS(=O)O T5225 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.1 NOCC(=O)O T5880 [1,0,0,0,0,0|2,0,0]=3 21 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [0,1,0,0,0,0|1,0,1]=3 22 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,1,0,0,0,0|1,0,1]=3 23 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|1,0,1]=3 24 B7R0.2 NCC(O)CC(=O)O T0028 [0,1,0,0,0,0|1,0,0]=2 25 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,1,0,0,0,0|1,0,0]=2 26 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,1,0,0,0,0|0,0,0]=1 27 B7R0.9 CC(O)CC(C)(C)O T0763 [0,1,0,0,0,0|1,0,1]=3 28 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [0,1,0,0,0,0|1,0,0]=2 29 B7R0.9 C[N+](C)(C)CC(=O)[O-] T3243 [0,1,0,0,0,0|1,0,1]=3 30 B7R0.9 O=C(O)CP(=O)(O)O T4729 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,1,0,0,0,0|2,0,1]=4 32 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,1,0,0,0,0|0,0,1]=2 33 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,1,0,0,0,0|0,0,0]=1 34 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,0,0|0,0,0]=1 35 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,0,0|1,0,0]=2 36 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,1,0,0,0,0|1,0,0]=2 37 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,1,0,0,0,0|1,0,0]=2 38 B7R0.16 NC(C(=O)O)C(=O)O T5244 [0,1,0,0,0,0|2,0,1]=4 39 B5R0.5 CC(=O)C(=O)O T4804 [0,0,0,0,1,0|1,0,1]=3 40 B5R0.5 CC(=O)C(=O)[O-] T7717 [0,0,0,0,1,0|1,0,2]=4 41 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,0,0,0,1,0|1,0,0]=2 42 B5R0.5 C[C@@H](O)C(=O)O T10943 [0,0,0,0,1,0|1,0,0]=2 43 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [0,0,0,0,1,0|1,0,1]=3 44 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,0,0,0,1,0|2,0,1]=4 45 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,0,0,0,1,0|1,0,0]=2 46 B5R0.5 C[C@H](N)C(=O)O TN1003 [0,0,0,0,1,0|1,0,0]=2 47 B5R0.5 C[C@H](O)C(=O)O T4845 [0,0,0,0,1,0|1,0,0]=2 48 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [0,0,0,0,1,0|1,0,1]=3 49 B5R0.5 O=C(O)C(=O)O T2O2680 [0,0,0,0,1,0|2,0,1]=4 50 B5R0.5 O=C(O)C(=O)O T5064 [0,0,0,0,1,0|2,0,1]=4 51 B5R0.5 O=C([O-])C(Cl)Cl T3604 [0,0,0,0,1,0|2,0,1]=4 52 B7R0.6 CC(=O)CCC(=O)O T5551 [0,0,0,0,0,1|1,0,1]=3 53 B7R0.6 CC(=O)NCC(=O)O T4822 [0,0,0,0,0,1|1,0,1]=3 54 B7R0.6 N=C(N)NCC(=O)O T4238 [0,0,0,0,0,1|2,0,1]=4 55 B7R0.6 O=C(O)CCC(=O)O T2719 [0,0,0,0,0,1|2,0,1]=4 56 B7R0.6 O=C(O)CC[N+](=O)[O-] T3009 [0,0,0,0,0,1|3,0,0]=4 57 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,1]=4 58 B4R0.1 CC(O)CO T5619 [2,0,0,0,0,0|1,0,0]=3 59 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|2,0,0]=4 60 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|1,0,0]=3 61 B4R0.1 NCC(=O)[O-] T4505 [2,0,0,0,0,0|1,0,1]=4 62 B4R0.1 NCC(=O)[O-] T4512 [2,0,0,0,0,0|1,0,1]=4 63 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 64 B4R0.1 O=C(O)CO T5985 [2,0,0,0,0,0|1,0,0]=3 65 B4R0.1 O=C([O-])CS T8530 [2,0,0,0,0,0|1,0,1]=4 66 B4R0.1 O=C([O-])C[O-] T2410 [2,0,0,0,0,0|1,0,1]=4 67 B4R0.1 O=CC(=O)O T16356 [2,0,0,0,0,0|1,0,1]=4 68 B4R0.1 O=CC(=O)O T4843 [2,0,0,0,0,0|1,0,1]=4 69 B6R0.1 COC(=O)CCN T8097 [1,1,0,0,0,0|1,0,0]=3 70 B6R0.3 CC(CN)C(=O)O T4887 [1,1,0,0,0,0|1,0,0]=3 71 B6R0.3 CC(CO)C(=O)O T19619 [1,1,0,0,0,0|1,0,0]=3 72 B6R0.3 CCC(=O)C(=O)O T5060 [1,1,0,0,0,0|0,0,1]=3 73 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,1,0,0,0,0|0,0,1]=3 74 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,1,0,0,0,0|0,0,0]=2 75 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,1,0,0,0,0|0,0,0]=2 76 B6R0.3 C[C@@H](CN)C(=O)O T7357 [1,1,0,0,0,0|1,0,0]=3 77 B6R0.3 C\C=C(/C)C(=O)O T5542 [1,1,0,0,0,0|0,0,2]=4 78 B6R0.3 C\C=C(\C)C(=O)O T3328 [1,1,0,0,0,0|0,0,2]=4 79 B6R0.3 NC(CO)C(=O)O T8363 [1,1,0,0,0,0|1,0,0]=3 80 B6R0.3 NC(CS)C(=O)O T8141 [1,1,0,0,0,0|1,0,0]=3 81 B6R0.3 NCC(N)C(=O)O T4755 [1,1,0,0,0,0|1,0,0]=3 82 B6R0.3 NC[C@H](N)C(=O)O T5978 [1,1,0,0,0,0|1,0,0]=3 83 B6R0.3 NC[C@H](N)C(=O)O T7335 [1,1,0,0,0,0|1,0,0]=3 84 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [1,1,0,0,0,0|1,0,0]=3 85 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [1,1,0,0,0,0|1,0,0]=3 86 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [1,1,0,0,0,0|1,0,0]=3 87 B6R0.3 N[C@H](CO)C(=O)O T8394 [1,1,0,0,0,0|1,0,0]=3 88 B6R0.3 O=C(O)C(=O)CBr T5882 [1,1,0,0,0,0|1,0,1]=4 89 B6R0.4 C#CCCC(=O)O T0580 [1,1,0,0,0,0|0,0,1]=3 90 B6R0.4 C#CCCC(=O)[O-] T13893 [1,1,0,0,0,0|0,0,2]=4 91 B6R0.4 CSCCC(=O)O T5285 [1,1,0,0,0,0|0,0,0]=2 92 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|0,0,0]=2 93 B6R0.4 NC\C=C\C(=O)O T23414 [1,1,0,0,0,0|0,0,2]=4 94 B6R0.4 O=C(O)\C=C\CO T23473 [1,1,0,0,0,0|0,0,2]=4 95 B6R0.4 O=CNCC(=O)O T4741 [1,1,0,0,0,0|1,0,1]=4 96 B6R0.5 C[N+](C)(C)CCO T1039 [1,1,0,0,0,0|1,0,1]=4 97 B6R0.5 C[N+](C)(C)CCO T14341 [1,1,0,0,0,0|1,0,1]=4 98 B6R0.5 NCCP(=O)(O)O T4703 [1,1,0,0,0,0|2,0,0]=4 99 B6R0.5 NCCS(=O)(=O)O T0022 [1,1,0,0,0,0|2,0,0]=4 100 B6R0.7 CC(C)(N)C(=O)O T4831 [0,1,0,0,1,0|0,0,0]=2 101 B6R0.7 CC(C)(O)C(=O)O T4787 [0,1,0,0,1,0|0,0,0]=2 102 B8R0.9 C=CC(N)CCC(=O)O T0128 [0,1,0,0,0,1|1,0,1]=4 103 B8R0.9 NCC(=O)CCC(=O)O T1662 [0,1,0,0,0,1|1,0,1]=4 104 B8R0.9 NCC(=O)NCC(=O)O T5286 [0,1,0,0,0,1|1,0,1]=4 105 B8R0.23 CC(=O)N[C@@H](C)C(=O)O T4839 [0,1,0,0,0,1|1,0,1]=4 106 B8R0.23 CC(C)C(N)CC(=O)O T5569 [0,1,0,0,0,1|0,0,0]=2 107 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,1,0,0,0,1|0,0,0]=2 108 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,1,0,0,0,1|0,0,0]=2 109 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,1,0,0,0,1|0,0,0]=2 110 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,1,0,0,0,1|0,0,0]=2 111 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,2,0,0,0,0|0,0,1]=3 112 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,2,0,0,0,0|0,0,0]=2 113 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,2,0,0,0,0|0,0,0]=2 114 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO T5216 [0,2,0,0,0,0|1,0,1]=4 115 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,2,0,0,0,0|1,0,1]=4 116 B8R0.19 COC(=O)CC(=O)OC T5695 [0,2,0,0,0,0|1,0,1]=4 117 B8R0.27 CC(C)(S)C(N)C(=O)O T0983L [0,2,0,0,0,0|0,0,0]=2 118 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O T0983 [0,2,0,0,0,0|0,0,0]=2 119 B6R1.2 O=C1NCCN1 T0630 [1,0,0,1,0,0|2,0,0]=4 120 B8R1.21 C[C@@H]1O[C@@H]1P(=O)(O)O T4989 [0,1,0,1,0,0|2,0,0]=4 121 B8R0.28 CC(=O)NCCC(=O)O T1373 [0,0,0,0,0,2|1,0,1]=4