0 B5R0.3 CCC(C)C=O T5090 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.3 O=C(O[Na])O[Na] T22426 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.3 O=CC(O)CO T4918 [0,0,0,0,0,0|2,0,2]=4 3 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|1,0,0]=2 4 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|2,0,0]=3 5 B4R0.1 CNC(=N)N T21215 [1,0,0,0,0,0|3,0,0]=4 6 B4R0.1 CNC(=N)N T4904 [1,0,0,0,0,0|3,0,0]=4 7 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|2,0,0]=3 8 B4R0.1 CSC(=N)N T22419 [1,0,0,0,0,0|3,0,0]=4 9 B4R0.1 NC(=O)NO T0676 [1,0,0,0,0,0|3,0,0]=4 10 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 NCC(=O)[O-] T4505 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 NCC(=O)[O-] T4512 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 NNC(N)=O T1732 [1,0,0,0,0,0|3,0,0]=4 15 B4R0.1 O=C(O)CO T5985 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 O=C([O-])CS T8530 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 O=C([O-])C[O-] T2410 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 O=CC(=O)O T16356 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 O=CC(=O)O T4843 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|1,0,1]=3 21 B6R0.1 N#CCC(=O)NN T0704 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,1,0,0,0,0|3,0,0]=4 23 B6R0.3 CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|1,0,0]=2 24 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|1,0,2]=4 25 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 O=C(O)C(=O)CBr T5882 [0,1,0,0,0,0|2,0,0]=3 30 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|2,0,1]=4 31 B3R0.2 CC(=O)[O-] T8129 [2,0,0,0,0,0|1,0,0]=3 32 B3R0.2 CC(=O)[S-] T22402 [2,0,0,0,0,0|1,0,0]=3 33 B3R0.2 CC(N)=O T7445 [2,0,0,0,0,0|1,0,0]=3 34 B3R0.2 CS(C)=O T0341 [2,0,0,0,0,0|1,0,1]=4 35 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 36 B3R0.2 O=C([O-])[O-] T3249 [2,0,0,0,0,0|2,0,0]=4 37 B3R0.2 O=C([O-])[O-] T8131 [2,0,0,0,0,0|2,0,0]=4 38 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|1,0,1]=4 39 B5R0.1 CCCC(=O)[O-] T1393 [1,1,0,0,0,0|1,0,0]=3 40 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,0]=3 41 B5R0.1 CCSC(=N)N T22761 [1,1,0,0,0,0|2,0,0]=4 42 B5R0.1 CNCC(=O)O T6975 [1,1,0,0,0,0|1,0,0]=3 43 B5R0.1 C\C=C\C(=O)O T5301 [1,1,0,0,0,0|1,0,0]=3 44 B5R0.1 NCCC(=O)O T0627 [1,1,0,0,0,0|1,0,0]=3 45 B5R0.1 NCCS(=O)O T5225 [1,1,0,0,0,0|2,0,0]=4 46 B5R0.1 NOCC(=O)O T5880 [1,1,0,0,0,0|2,0,0]=4 47 B5R0.5 CC(=O)C(=O)O T4804 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.5 CC(=O)C(=O)[O-] T7717 [1,1,0,0,0,0|1,0,0]=3 49 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|1,0,0]=3 50 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,1,0,0,0,0|1,0,0]=3 51 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [1,1,0,0,0,0|1,0,0]=3 52 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|1,0,0]=3 53 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,1,0,0,0,0|1,0,0]=3 54 B5R0.5 C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|1,0,0]=3 55 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [1,1,0,0,0,0|1,0,0]=3 56 B5R0.5 O=C(O)C(=O)O T2O2680 [1,1,0,0,0,0|2,0,0]=4 57 B5R0.5 O=C(O)C(=O)O T5064 [1,1,0,0,0,0|2,0,0]=4 58 B5R0.5 O=C([O-])C(Cl)Cl T3604 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [0,2,0,0,0,0|2,0,0]=4 60 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|1,0,1]=4 62 B7R0.5 CCCC(=O)C(=O)O T13484 [0,2,0,0,0,0|1,0,0]=3 63 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,2,0,0,0,0|1,0,1]=4 64 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,2,0,0,0,0|1,0,0]=3 65 B5R1.1 C1=CON=C1 T7500 [1,0,0,1,0,0|2,0,0]=4 66 B5R1.1 C1=C[CH-]C=C1 T20786 [1,0,0,1,0,0|0,0,2]=4 67 B7R1.2 Cn1ccc(N)n1 T3295 [0,1,0,1,0,0|2,0,0]=4 68 B7R1.2 O=C1C=CC(=O)N1 T4820 [0,1,0,1,0,0|1,0,1]=4 69 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|0,0,2]=4 70 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,0]=2 71 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,1]=4 72 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|2,0,0]=4 73 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,1]=4 74 B7R1.4 N[C@H]1CONC1=O T0710 [0,1,0,1,0,0|2,0,0]=4 75 B7R1.15 O=C1C=C([O-])C1=O T13777 [0,1,0,1,0,0|1,0,1]=4