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|0,0,0]=0 2 B6R0.2 CC(C)CC(=O)O T5609 [0,0,0,0,0,0|0,0,2]=2 3 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.2 CC(C)SC(=N)N T23300 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.2 CC(O)CC(=O)O T4947 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.2 CN(C)CC(=O)O T4120 [0,0,0,0,0,0|1,0,1]=2 7 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,0,0,0,0,0|1,0,2]=3 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|0,0,1]=2 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|0,0,3]=4 13 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|1,0,1]=3 15 B5R0.1 C\C=C\C(=O)O T5301 [1,0,0,0,0,0|0,0,0]=1 16 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 NOCC(=O)O T5880 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [0,1,0,0,0,0|1,0,1]=3 19 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|1,0,1]=3 20 B7R0.2 NCC(O)CC(=O)O T0028 [0,1,0,0,0,0|1,0,2]=4 21 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,1,0,0,0,0|1,0,2]=4 22 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,1,0,0,0,0|0,0,2]=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|1,0,2]=4 25 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,1,0,0,0,0|2,0,1]=4 26 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,1,0,0,0,0|0,0,1]=2 27 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,1,0,0,0,0|0,0,2]=3 28 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,0,0|0,0,2]=3 29 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,0,0|1,0,2]=4 30 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,1,0,0,0,0|1,0,2]=4 31 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,1,0,0,0,0|1,0,2]=4 32 B7R0.16 NC(C(=O)O)C(=O)O T5244 [0,1,0,0,0,0|2,0,1]=4 33 B7R1.2 Cc1cc(N)no1 T0644 [0,0,0,1,0,0|3,0,0]=4 34 B5R0.5 CC(=O)C(=O)O T4804 [0,0,0,0,1,0|1,0,0]=2 35 B5R0.5 CC(=O)C(=O)[O-] T7717 [0,0,0,0,1,0|1,0,1]=3 36 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,0,0,0,1,0|1,0,1]=3 37 B5R0.5 C[C@@H](O)C(=O)O T10943 [0,0,0,0,1,0|1,0,1]=3 38 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [0,0,0,0,1,0|1,0,2]=4 39 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,0,0,0,1,0|1,0,1]=3 40 B5R0.5 C[C@H](N)C(=O)O TN1003 [0,0,0,0,1,0|1,0,1]=3 41 B5R0.5 C[C@H](O)C(=O)O T4845 [0,0,0,0,1,0|1,0,1]=3 42 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [0,0,0,0,1,0|1,0,2]=4 43 B5R0.5 O=C(O)C(=O)O T2O2680 [0,0,0,0,1,0|2,0,0]=3 44 B5R0.5 O=C(O)C(=O)O T5064 [0,0,0,0,1,0|2,0,0]=3 45 B7R0.6 CC(=O)CCC(=O)O T5551 [0,0,0,0,0,1|1,0,1]=3 46 B7R0.6 CC(=O)NCC(=O)O T4822 [0,0,0,0,0,1|1,0,1]=3 47 B7R0.6 N=C(N)NCC(=O)O T4238 [0,0,0,0,0,1|2,0,1]=4 48 B7R0.6 NC(=O)\C=C/C(=O)O T4905 [0,0,0,0,0,1|2,0,0]=3 49 B7R0.6 O=C(O)CCC(=O)O T2719 [0,0,0,0,0,1|2,0,1]=4 50 B7R0.6 O=C(O)\C=C/C(=O)O T4913 [0,0,0,0,0,1|2,0,0]=3 51 B7R0.6 O=C(O)\C=C\C(=O)O T2769 [0,0,0,0,0,1|2,0,0]=3 52 B7R0.6 O=C(O)\C=C\C(=O)O T3763 [0,0,0,0,0,1|2,0,0]=3 53 B7R0.6 O=C([O-])\C=C\C(=O)[O-] T0001 [0,0,0,0,0,1|2,0,1]=4 54 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,0]=3 55 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 56 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|2,0,0]=4 57 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|1,0,1]=4 58 B4R0.1 O=C(O)CO T5985 [2,0,0,0,0,0|1,0,1]=4 59 B4R0.1 O=CC(=O)O T16356 [2,0,0,0,0,0|1,0,0]=3 60 B4R0.1 O=CC(=O)O T4843 [2,0,0,0,0,0|1,0,0]=3 61 B6R0.3 CC(=O)\C(C)=N\O T2176 [1,1,0,0,0,0|2,0,0]=4 62 B6R0.3 CCC(=O)C(=O)O T5060 [1,1,0,0,0,0|0,0,1]=3 63 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,1,0,0,0,0|0,0,2]=4 64 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,1,0,0,0,0|0,0,2]=4 65 B6R0.3 C\C=C(/C)C(=O)O T5542 [1,1,0,0,0,0|0,0,0]=2 66 B6R0.3 C\C=C(\C)C(=O)O T3328 [1,1,0,0,0,0|0,0,0]=2 67 B6R0.3 O=C(O)C(=O)CBr T5882 [1,1,0,0,0,0|1,0,1]=4 68 B6R0.4 CSCCC(=O)O T5285 [1,1,0,0,0,0|0,0,2]=4 69 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|0,0,2]=4 70 B6R0.4 NC\C=C\C(=O)O T23414 [1,1,0,0,0,0|0,0,0]=2 71 B6R0.4 O=C(O)\C=C\CO T23473 [1,1,0,0,0,0|0,0,0]=2 72 B6R0.4 O=CNCC(=O)O T4741 [1,1,0,0,0,0|1,0,1]=4 73 B6R0.7 CC(C)(N)C(=O)O T4831 [0,1,0,0,1,0|0,0,1]=3 74 B6R0.7 CC(C)(O)C(=O)O T4787 [0,1,0,0,1,0|0,0,1]=3 75 B8R0.9 NCC(=O)CCC(=O)O T1662 [0,1,0,0,0,1|1,0,1]=4 76 B8R0.9 NCC(=O)NCC(=O)O T5286 [0,1,0,0,0,1|1,0,1]=4 77 B8R0.23 C=C(CC(=O)O)C(=O)O T4837 [0,1,0,0,0,1|2,0,0]=4 78 B8R0.23 CC(=O)N[C@@H](C)C(=O)O T4839 [0,1,0,0,0,1|1,0,1]=4 79 B8R0.23 CC(C)C(N)CC(=O)O T5569 [0,1,0,0,0,1|0,0,2]=4 80 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,1,0,0,0,1|0,0,1]=3 81 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,1,0,0,0,1|0,0,2]=4 82 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,1,0,0,0,1|0,0,2]=4 83 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,1,0,0,0,1|0,0,2]=4 84 B8R0.23 C\C(=C/C(=O)O)C(=O)O T20880 [0,1,0,0,0,1|2,0,0]=4 85 B8R0.23 C\C(=C\C(=O)O)C(=O)O T4525 [0,1,0,0,0,1|2,0,0]=4 86 B8R0.23 O=C(O)CC(=O)C(=O)O T4862 [0,1,0,0,0,1|2,0,0]=4 87 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,2,0,0,0,0|0,0,1]=3 88 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,2,0,0,0,0|0,0,2]=4 89 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,2,0,0,0,0|0,0,2]=4 90 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,2,0,0,0,0|1,0,1]=4 91 B8R0.16 CSC(=C[N+](=O)[O-])SC T1345 [0,2,0,0,0,0|1,0,1]=4 92 B8R0.19 COC(=O)CC(=O)OC T5695 [0,2,0,0,0,0|1,0,1]=4 93 B8R0.27 CC(C)(S)C(N)C(=O)O T0983L [0,2,0,0,0,0|0,0,2]=4 94 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O T0983 [0,2,0,0,0,0|0,0,2]=4 95 B8R1.1 NCC1=CC(=O)NO1 T20657 [0,1,0,1,0,0|2,0,0]=4 96 B8R1.18 CC1=CC(=O)C(C)O1 T22309 [0,1,0,1,0,0|2,0,0]=4 97 B8R0.28 C(SC(=N)N)=CC(=O)O T23556 [0,0,0,0,0,2|2,0,0]=4 98 B8R0.28 CC(=O)NCCC(=O)O T1373 [0,0,0,0,0,2|1,0,1]=4