0 B6R0.1 COC(=O)CCN T8097 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.1 N#CCC(=O)NN T0704 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,0,0,0,0,0|4,0,0]=4 3 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|2,0,1]=4 4 B5R0.1 CCCC(=O)[O-] T1393 [1,0,0,0,0,0|1,0,0]=2 5 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,0]=3 6 B5R0.1 CCSC(=N)N T22761 [1,0,0,0,0,0|3,0,0]=4 7 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|2,0,0]=3 8 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|1,0,2]=4 9 B5R0.1 C\C=C\C(=O)O T5301 [1,0,0,0,0,0|1,0,2]=4 10 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|2,0,0]=3 11 B5R0.1 NCCS(=O)O T5225 [1,0,0,0,0,0|3,0,0]=4 12 B5R0.1 NOCC(=O)O T5880 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.2 NCCCCN T22213 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [0,1,0,0,0,0|2,0,1]=4 15 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,1,0,0,0,0|2,0,1]=4 16 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|1,0,1]=3 17 B7R0.3 COC(=O)CCCN T22364 [0,1,0,0,0,0|1,0,0]=2 18 B7R0.5 CCCC(=O)C(=O)O T13484 [0,1,0,0,0,0|1,0,1]=3 19 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,1,0,0,0,0|2,0,0]=3 20 B7R1.3 NN1CCCCC1 T0533 [0,0,0,1,0,0|2,0,0]=3 21 B7R1.3 O=C1CCCCO1 T4821 [0,0,0,1,0,0|1,0,0]=2 22 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,1,0,0|1,0,2]=4 23 B7R1.4 NC1CCSC1=O T5968 [0,0,0,1,0,0|2,0,0]=3 24 B7R1.4 N[C@@H]1CONC1=O T1589 [0,0,0,1,0,0|3,0,0]=4 25 B7R1.4 N[C@H]1CCSC1=O T19393 [0,0,0,1,0,0|2,0,0]=3 26 B7R1.4 N[C@H]1CONC1=O T0710 [0,0,0,1,0,0|3,0,0]=4 27 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,1]=4 28 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 29 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|2,0,0]=4 30 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|2,0,0]=4 31 B4R0.1 NCC(=O)[O-] T4505 [2,0,0,0,0,0|2,0,0]=4 32 B4R0.1 NCC(=O)[O-] T4512 [2,0,0,0,0,0|2,0,0]=4 33 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 34 B4R0.1 O=C(O)CO T5985 [2,0,0,0,0,0|2,0,0]=4 35 B4R0.1 O=C([O-])CS T8530 [2,0,0,0,0,0|2,0,0]=4 36 B4R0.1 O=C([O-])C[O-] T2410 [2,0,0,0,0,0|2,0,0]=4 37 B6R0.2 CC(=O)CC(=O)[O-] T4854 [1,1,0,0,0,0|1,0,1]=4 38 B6R0.2 CC(C)CC(=O)O T5609 [1,1,0,0,0,0|1,0,0]=3 39 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|1,0,0]=3 40 B6R0.2 CC(O)CC(=O)O T4947 [1,1,0,0,0,0|1,0,0]=3 41 B6R0.2 CN(C)CC(=O)O T4120 [1,1,0,0,0,0|2,0,0]=4 42 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,1,0,0,0,0|1,0,0]=3 43 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,1,0,0,0,0|1,0,0]=3 44 B6R0.3 CC(CN)C(=O)O T4887 [1,1,0,0,0,0|2,0,0]=4 45 B6R0.3 CC(CO)C(=O)O T19619 [1,1,0,0,0,0|2,0,0]=4 46 B6R0.3 CCC(=O)C(=O)O T5060 [1,1,0,0,0,0|1,0,1]=4 47 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,1,0,0,0,0|1,0,0]=3 48 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,1,0,0,0,0|1,0,0]=3 49 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,1,0,0,0,0|1,0,0]=3 50 B6R0.3 C[C@@H](CN)C(=O)O T7357 [1,1,0,0,0,0|2,0,0]=4 51 B6R0.3 NC(CO)C(=O)O T8363 [1,1,0,0,0,0|2,0,0]=4 52 B6R0.3 NC(CS)C(=O)O T8141 [1,1,0,0,0,0|2,0,0]=4 53 B6R0.3 NCC(N)C(=O)O T4755 [1,1,0,0,0,0|2,0,0]=4 54 B6R0.3 NC[C@H](N)C(=O)O T5978 [1,1,0,0,0,0|2,0,0]=4 55 B6R0.3 NC[C@H](N)C(=O)O T7335 [1,1,0,0,0,0|2,0,0]=4 56 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [1,1,0,0,0,0|2,0,0]=4 57 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [1,1,0,0,0,0|2,0,0]=4 59 B6R0.3 N[C@H](CO)C(=O)O T8394 [1,1,0,0,0,0|2,0,0]=4 60 B6R0.4 C#CCCC(=O)O T0580 [1,1,0,0,0,0|1,0,1]=4 61 B6R0.4 C#CCCC(=O)[O-] T13893 [1,1,0,0,0,0|1,0,1]=4 62 B6R0.4 CSCCC(=O)O T5285 [1,1,0,0,0,0|1,0,0]=3 63 B6R0.4 NCCCC(=O)O T0508 [1,1,0,0,0,0|1,0,0]=3 64 B6R0.6 CC\C=C/CCO T22295 [1,1,0,0,0,0|0,0,1]=3 65 B6R0.6 COCCCCO T7022 [1,1,0,0,0,0|1,0,1]=4 66 B6R0.6 ClCCNCCCl T0565 [1,1,0,0,0,0|2,0,0]=4 67 B6R0.6 NCCCCCN T4895 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,2,0,0,0,0|1,0,1]=4 69 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,2,0,0,0,0|1,0,1]=4 70 B8R0.5 CCOC(=O)CC(=O)[O-] T22328 [0,2,0,0,0,0|1,0,1]=4 71 B8R0.19 COC(=O)CC(=O)OC T5695 [0,2,0,0,0,0|1,0,1]=4 72 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,2,0,0,0,0|1,0,1]=4 73 B8R0.6 CCCCCC(O)CC TN1267 [0,2,0,0,0,0|0,0,2]=4 74 B8R0.9 NCC(=O)CCC(=O)O T1662 [0,2,0,0,0,0|1,0,1]=4 75 B8R0.25 CCP(=O)(O)CCCN T22647 [0,2,0,0,0,0|1,0,0]=3 76 B8R0.30 CCOP(=O)(O)OCC T7192 [0,2,0,0,0,0|2,0,0]=4 77 B6R1.2 O=C1NCCN1 T0630 [1,0,0,1,0,0|2,0,0]=4 78 B8R1.4 CC1CCCC(C)N1 T1007 [0,1,0,1,0,0|1,0,1]=4 79 B8R1.4 C[C@@H]1CCN=C(N)S1 T22569 [0,1,0,1,0,0|2,0,0]=4 80 B8R1.18 CC1=CC(=O)C(C)O1 T22309 [0,1,0,1,0,0|0,0,2]=4 81 B8R1.5 N[C@@H]1CCCC[C@H]1N T0164 [0,1,0,1,0,0|1,0,1]=4 82 B8R1.5 O[C@@H]1CCCC[C@H]1O T4763 [0,1,0,1,0,0|0,0,2]=4 83 B8R1.50 N[C@H]1CCN(O)C1=O T23298 [0,1,0,1,0,0|2,0,0]=4 84 B8R1.11 CCN1CCCC1=O T13823 [0,1,0,1,0,0|0,0,0]=2