0 B6R0.3 CC(=O)\C(C)=N\O T2176 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.3 CC(CN)C(=O)O T4887 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.3 CC(CO)C(=O)O T19619 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.3 CCC(=O)C(=O)O T5060 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,0,0,0,0,0|1,0,3]=4 5 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,0,0,0,0,0|2,0,1]=3 6 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,0,0,0,0,0|2,0,1]=3 10 B6R0.3 NC(CO)C(=O)O T8363 [0,0,0,0,0,0|1,0,1]=2 11 B6R0.3 NC(CS)C(=O)O T8141 [0,0,0,0,0,0|1,1,1]=3 12 B6R0.3 NCC(N)C(=O)O T4755 [0,0,0,0,0,0|2,0,1]=3 13 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,0,0,0,0,0|2,0,1]=3 14 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,0,0,0,0,0|2,0,1]=3 15 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,0,0,0,0,0|2,0,1]=3 16 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,0,0,0,0,0|1,0,1]=2 17 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,0,0,0,0,0|1,1,1]=3 18 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,0,0,0,0,0|1,0,1]=2 19 B6R0.3 O=C(O)C(=O)CBr T5882 [0,0,0,0,0,0|1,0,0]=1 20 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.1 CCCC(=O)[O-] T1393 [1,0,0,0,0,0|1,0,2]=4 22 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|1,0,2]=4 25 B5R0.1 C\C=C\C(=O)O T5301 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.1 NCCS(=O)O T5225 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.1 NOCC(=O)O T5880 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.3 O=CC(O)CO T4918 [1,0,0,0,0,0|0,0,2]=3 31 B5R0.3 OCC(O)CO T4776 [1,0,0,0,0,0|0,0,3]=4 32 B5R0.5 CC(=O)C(=O)O T4804 [1,0,0,0,0,0|0,0,0]=1 33 B5R0.5 CC(=O)C(=O)[O-] T7717 [1,0,0,0,0,0|0,0,1]=2 34 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,0,0,0,0,0|1,0,1]=3 35 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,0,0,0,0,0|0,0,2]=3 36 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [1,0,0,0,0,0|0,0,3]=4 37 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,0,0,0,0,0|1,0,1]=3 38 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,0,0,0,0,0|1,0,1]=3 39 B5R0.5 C[C@H](O)C(=O)O T4845 [1,0,0,0,0,0|0,0,2]=3 40 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [1,0,0,0,0,0|0,0,3]=4 41 B5R0.5 O=C(O)C(=O)O T2O2680 [1,0,0,0,0,0|0,0,0]=1 42 B5R0.5 O=C(O)C(=O)O T5064 [1,0,0,0,0,0|0,0,0]=1 43 B7R0.5 CCCC(=O)C(=O)O T13484 [0,1,0,0,0,0|1,0,0]=2 44 B7R0.5 CCCC(C)C(=O)O T5685 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.5 CCCC(N)C(=O)O T11054 [0,1,0,0,0,0|2,0,1]=4 46 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,1,0,0,0,0|2,0,1]=4 47 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,1,0,0,0,0|2,0,1]=4 48 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,1,0,0,0,0|1,1,1]=4 49 B7R0.5 NC(CCS)C(=O)O T4863 [0,1,0,0,0,0|1,1,1]=4 50 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,1,0,0,0,0|2,0,1]=4 51 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,1,0,0,0,0|1,0,1]=3 52 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,1,0,0,0,0|1,1,1]=4 53 B7R0.13 CCC(C)(O)C(=O)O T5550 [0,1,0,0,0,0|1,0,2]=4 54 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,1,0,0,0,0|1,0,2]=4 55 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,1,0,0,0,0|1,0,0]=2 56 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,1,0,0,0,0|1,0,2]=4 57 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,0,0|2,0,1]=4 58 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,0,0|1,0,1]=3 59 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,1,0,0,0,0|1,0,1]=3 60 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,1,0,0,0,0|1,0,1]=3 61 B7R0.16 NC(C(=O)O)C(=O)O T5244 [0,1,0,0,0,0|1,0,2]=4 62 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,1,0,0|2,0,0]=3 63 B7R1.4 N[C@@H]1CONC1=O T1589 [0,0,0,1,0,0|2,0,1]=4 64 B7R1.4 N[C@H]1CONC1=O T0710 [0,0,0,1,0,0|2,0,1]=4 65 B7R1.15 O=C1C=C([O-])C1=O T13777 [0,0,0,1,0,0|1,0,2]=4 66 B7R1.18 O=C(O)C1CCN1 T8100 [0,0,0,1,0,0|2,0,1]=4 67 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,0,0,1,0,0|2,0,1]=4 68 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [0,0,0,0,0,1|3,0,0]=4 69 B7R0.2 COC(=O)CC(C)=O T4851 [0,0,0,0,0,1|3,0,0]=4 70 B7R0.2 NCC(O)CC(=O)O T0028 [0,0,0,0,0,1|1,0,2]=4 71 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,0,0,0,0,1|1,0,2]=4 72 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|0,0,0]=2 73 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|1,0,0]=3 74 B4R0.1 CC(O)CO T5619 [2,0,0,0,0,0|1,0,1]=4 75 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|2,0,0]=4 76 B4R0.1 NC(=O)NO T0676 [2,0,0,0,0,0|2,0,0]=4 77 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|1,0,0]=3 78 B4R0.1 NCC(=O)[O-] T4505 [2,0,0,0,0,0|1,0,1]=4 79 B4R0.1 NCC(=O)[O-] T4512 [2,0,0,0,0,0|1,0,1]=4 80 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 81 B4R0.1 O=C(O)CO T5985 [2,0,0,0,0,0|0,0,0]=2 82 B4R0.1 O=C([O-])CS T8530 [2,0,0,0,0,0|0,1,1]=4 83 B4R0.1 O=C([O-])C[O-] T2410 [2,0,0,0,0,0|0,0,2]=4 84 B4R0.1 O=CC(=O)O T16356 [2,0,0,0,0,0|0,0,0]=2 85 B4R0.1 O=CC(=O)O T4843 [2,0,0,0,0,0|0,0,0]=2 86 B6R0.1 COC(=O)CCN T8097 [1,1,0,0,0,0|1,0,1]=4 87 B6R0.2 CC(C)=CC(=O)O T5305 [1,1,0,0,0,0|1,0,1]=4 88 B6R0.2 CC(C)CC(=O)O T5609 [1,1,0,0,0,0|1,0,1]=4 89 B6R0.2 CC(O)CC(=O)O T4947 [1,1,0,0,0,0|0,0,1]=3 90 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,1,0,0,0,0|0,0,1]=3 91 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,1,0,0,0,0|0,0,1]=3 92 B6R0.2 O=C(O)CC(=O)O T5291 [1,1,0,0,0,0|0,0,2]=4 93 B6R0.4 C#CCCC(=O)O T0580 [1,1,0,0,0,0|1,0,1]=4 94 B6R0.4 CSCCC(=O)O T5285 [1,1,0,0,0,0|0,1,1]=4 95 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|1,0,1]=4 96 B6R0.4 NC\C=C\C(=O)O T23414 [1,1,0,0,0,0|1,0,0]=3 97 B6R0.4 O=C(O)\C=C\CO T23473 [1,1,0,0,0,0|0,0,0]=2 98 B6R0.7 CC(C)(N)C(=O)O T4831 [1,1,0,0,0,0|1,0,1]=4 99 B6R0.7 CC(C)(O)C(=O)O T4787 [1,1,0,0,0,0|0,0,2]=4 100 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,1,0,0,0,1|1,0,0]=3 101 B8R0.5 CCOC(=O)CC(=O)[O-] T22328 [0,1,0,0,0,1|1,0,1]=4 102 B8R0.19 COC(=O)CC(=O)OC T5695 [0,1,0,0,0,1|2,0,0]=4 103 B8R0.23 C=C(CC(=O)O)C(=O)O T4837 [0,1,0,0,0,1|1,0,1]=4 104 B8R0.23 C\C(=C/C(=O)O)C(=O)O T20880 [0,1,0,0,0,1|1,0,1]=4 105 B8R0.23 C\C(=C\C(=O)O)C(=O)O T4525 [0,1,0,0,0,1|1,0,1]=4 106 B8R0.23 O=C(O)CC(=O)C(=O)O T4862 [0,1,0,0,0,1|0,0,1]=3 107 B8R0.18 CCC(C(=O)O)C(=O)O T5279 [0,2,0,0,0,0|1,0,1]=4 108 B8R1.4 O=C1CCNC(=O)N1 T4886 [0,0,0,1,0,1|2,0,0]=4 109 B8R1.18 CC1=CC(=O)C(C)O1 T22309 [0,0,0,1,0,1|2,0,0]=4 110 B8R1.5 O=c1ccocc1O TL0015 [0,1,0,1,0,0|1,0,1]=4 111 B8R1.7 O=C(O)c1ccoc1 T5277 [0,1,0,1,0,0|1,0,1]=4 112 B8R0.9 NCC(=O)CCC(=O)O T1662 [0,0,0,0,0,2|1,0,0]=3 113 B8R0.9 NCC(=O)NCC(=O)O T5286 [0,0,0,0,0,2|1,0,0]=3