0 B5R0.5 CC(=O)C(=O)O T4804 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.5 CC(=O)C(=O)[O-] T7717 [0,0,0,0,0,0|0,0,3]=3 2 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.5 C[C@@H](O)C(=O)O T10943 [0,0,0,0,0,0|0,0,0]=0 4 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [0,0,0,0,0,0|0,0,1]=1 5 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,0,0,0,0,0|1,0,1]=2 6 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,0,0,0,0,0|1,0,0]=1 7 B5R0.5 C[C@H](N)C(=O)O TN1003 [0,0,0,0,0,0|1,0,0]=1 8 B5R0.5 C[C@H](O)C(=O)O T4845 [0,0,0,0,0,0|0,0,0]=0 9 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [0,0,0,0,0,0|0,0,1]=1 10 B5R0.5 O=C(O)C(=O)O T2O2680 [0,0,0,0,0,0|1,0,1]=2 11 B5R0.5 O=C(O)C(=O)O T5064 [0,0,0,0,0,0|1,0,1]=2 12 B5R0.5 O=C([O-])C(Cl)Cl T3604 [0,0,0,0,0,0|2,0,1]=3 13 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|0,0,2]=3 14 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 CC(O)CO T5619 [1,0,0,0,0,0|0,0,1]=2 16 B4R0.1 CNC(=N)N T21215 [1,0,0,0,0,0|3,0,0]=4 17 B4R0.1 CNC(=N)N T4904 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CSC(=N)N T22419 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.1 NC(=O)NO T0676 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 NCC(=O)[O-] T4505 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 NCC(=O)[O-] T4512 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 NNC(N)=O T1732 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 O=C(O)CO T5985 [1,0,0,0,0,0|0,0,0]=1 27 B4R0.1 O=C([O-])CS T8530 [1,0,0,0,0,0|0,1,1]=3 28 B4R0.1 O=C([O-])C[O-] T2410 [1,0,0,0,0,0|0,0,2]=3 29 B4R0.1 O=CC(=O)O T16356 [1,0,0,0,0,0|0,0,2]=3 30 B4R0.1 O=CC(=O)O T4843 [1,0,0,0,0,0|0,0,2]=3 31 B6R0.3 CC(=O)\C(C)=N\O T2176 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|1,0,0]=2 33 B6R0.3 CC(CO)C(=O)O T19619 [0,1,0,0,0,0|0,0,0]=1 34 B6R0.3 CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|0,0,2]=3 35 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|0,0,1]=2 36 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,1,0,0,0,0|1,0,0]=2 37 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,1,0,0,0,0|1,0,0]=2 38 B6R0.3 CN(N=O)C(N)=O T4169 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,1,0,0,0,0|1,0,0]=2 40 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,1,0,0,0,0|1,0,1]=3 41 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,1,0,0,0,0|1,0,1]=3 42 B6R0.3 NC(CO)C(=O)O T8363 [0,1,0,0,0,0|1,0,0]=2 43 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,1,0,0,0,0|1,0,0]=2 47 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,1,0,0,0,0|1,0,0]=2 48 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|1,0,0]=2 49 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|1,0,0]=2 50 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.3 O=C(O)C(=O)CBr T5882 [0,1,0,0,0,0|0,0,2]=3 52 B6R0.7 CC(C)(N)C(=O)O T4831 [0,1,0,0,0,0|1,0,0]=2 53 B6R0.7 CC(C)(O)C(=O)O T4787 [0,1,0,0,0,0|0,0,0]=1 54 B6R0.2 CC(=O)CC(=O)[O-] T4854 [0,0,0,0,0,1|0,0,3]=4 55 B6R0.2 CC(C)=CC(=O)O T5305 [0,0,0,0,0,1|1,0,1]=3 56 B6R0.2 CC(C)CC(=O)O T5609 [0,0,0,0,0,1|1,0,0]=2 57 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,0,1|2,0,0]=3 58 B6R0.2 CC(C)SC(=N)N T23300 [0,0,0,0,0,1|3,0,0]=4 59 B6R0.2 CC(O)CC(=O)O T4947 [0,0,0,0,0,1|0,0,0]=1 60 B6R0.2 CN(C)CC(=O)O T4120 [0,0,0,0,0,1|2,0,0]=3 61 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,0,0,0,0,1|0,0,0]=1 62 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,0,0,0,0,1|0,0,0]=1 63 B6R0.2 O=C(O)CC(=O)O T5291 [0,0,0,0,0,1|1,0,1]=3 64 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,1]=4 65 B3R0.2 CC(=O)[O-] T8129 [2,0,0,0,0,0|0,0,1]=3 66 B3R0.2 CC(=O)[S-] T22402 [2,0,0,0,0,0|0,1,0]=3 67 B3R0.2 CC(N)=O T7445 [2,0,0,0,0,0|1,0,0]=3 68 B3R0.2 CS(C)=O T0341 [2,0,0,0,0,0|2,0,0]=4 69 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 70 B3R0.2 O=C([O-])[O-] T3249 [2,0,0,0,0,0|0,0,2]=4 71 B3R0.2 O=C([O-])[O-] T8131 [2,0,0,0,0,0|0,0,2]=4 72 B3R0.2 O[AlH3](O)O T13545 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.1 CC(C)\C=N\O T4930 [1,1,0,0,0,0|1,0,0]=3 75 B5R0.1 CCCC(=O)[O-] T1393 [1,1,0,0,0,0|0,0,1]=3 76 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.1 CCSC(=N)N T22761 [1,1,0,0,0,0|2,0,0]=4 78 B5R0.1 CNCC(=O)O T6975 [1,1,0,0,0,0|0,0,0]=2 79 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,0,1]=3 80 B5R0.1 C\C=C\C(=O)O T5301 [1,1,0,0,0,0|0,0,1]=3 81 B5R0.1 NCCC(=O)O T0627 [1,1,0,0,0,0|0,0,0]=2 82 B5R0.1 NCCS(=O)O T5225 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.1 NOCC(=O)O T5880 [1,1,0,0,0,0|0,0,0]=2 84 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|1,0,0]=3 85 B5R0.3 O=C(O[Na])O[Na] T22426 [1,1,0,0,0,0|2,0,0]=4 86 B5R0.3 O=CC(O)CO T4918 [1,1,0,0,0,0|0,0,0]=2 87 B5R0.3 OCC(O)CO T4776 [1,1,0,0,0,0|0,0,1]=3 88 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|0,1,1]=4 89 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [0,1,0,0,0,1|0,0,2]=4 90 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,1|0,0,2]=4 91 B7R0.2 NCC(O)CC(=O)O T0028 [0,1,0,0,0,1|0,0,0]=2 92 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,1,0,0,0,1|0,0,0]=2 93 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,1,0,0,0,1|0,0,0]=2 94 B7R0.9 CC(O)CC(C)(C)O T0763 [0,1,0,0,0,1|1,0,1]=4 95 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [0,1,0,0,0,1|2,0,0]=4 96 B7R0.9 O=C(O)CP(=O)(O)O T4729 [0,1,0,0,0,1|2,0,0]=4 97 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,1,0,0,0,1|1,0,1]=4 98 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,1,0,0,0,1|1,0,0]=3 99 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,1,0,0,0,1|1,0,0]=3 100 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,1,0,0,0,1|1,0,0]=3 101 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,1,0,0,0,1|0,0,0]=2 102 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,1,0,0,0,1|0,0,0]=2 103 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,1,0,0,0,1|0,0,0]=2 104 B7R0.16 NC(C(=O)O)C(=O)O T5244 [0,1,0,0,0,1|1,0,1]=4 105 B7R0.5 CCCC(=O)C(=O)O T13484 [0,2,0,0,0,0|0,0,2]=4 106 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|1,0,0]=3 107 B7R0.5 CCCC(N)C(=O)O T11054 [0,2,0,0,0,0|1,0,0]=3 108 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|1,0,0]=3 109 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,2,0,0,0,0|1,0,0]=3 110 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|1,0,0]=3 111 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|1,0,0]=3 112 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|1,0,0]=3 113 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|1,0,0]=3 114 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,2,0,0,0,0|1,0,0]=3 115 B7R0.10 OC[C@@H](O)[C@H](O)CO T5218 [0,2,0,0,0,0|0,0,2]=4 116 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|0,0,2]=4 117 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|0,1,1]=4 118 B7R0.10 O[C@H](CS)[C@@H](O)CS T19299 [0,2,0,0,0,0|0,1,1]=4 119 B7R0.13 CCC(C)(O)C(=O)O T5550 [0,2,0,0,0,0|0,0,0]=2 120 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,0,1]=4 121 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,0,1]=4 122 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|1,0,1]=4 123 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,1,0]=4 124 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|1,0,0]=3 125 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,1,0]=4 126 B7R1.4 N[C@H]1CONC1=O T0710 [0,1,0,1,0,0|1,0,0]=3 127 B7R1.18 O=C(O)C1CCN1 T8100 [0,1,0,1,0,0|1,0,0]=3 128 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|1,0,0]=3 129 B7R0.6 CC(=O)CCC(=O)O T5551 [0,0,0,0,0,2|0,0,2]=4 130 B7R0.6 CC(=O)NCC(=O)O T4822 [0,0,0,0,0,2|0,0,2]=4 131 B7R0.6 O=C(O)CCC(=O)O T2719 [0,0,0,0,0,2|1,0,1]=4 132 B7R0.6 O=C(O)\C=C/C(=O)O T4913 [0,0,0,0,0,2|1,0,1]=4 133 B7R0.6 O=C(O)\C=C\C(=O)O T2769 [0,0,0,0,0,2|1,0,1]=4 134 B7R0.6 O=C(O)\C=C\C(=O)O T3763 [0,0,0,0,0,2|1,0,1]=4