0 B6R0.4 C#CCCC(=O)O T0580 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.4 C#CCCC(=O)[O-] T13893 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.4 CSCCC(=O)O T5285 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.4 N=C(N)SCCN T7543 [0,0,0,0,0,0|3,1,0]=4 4 B6R0.4 NCCCC(=O)O T0508 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.4 NC\C=C\C(=O)O T23414 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.4 O=C(O)\C=C\CO T23473 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 CC(C)=CCO T4747 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.1 CCCC(=O)[O-] T1393 [1,0,0,0,0,0|1,0,0]=2 9 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|1,0,0]=2 10 B5R0.1 CCSC(=N)N T22761 [1,0,0,0,0,0|2,1,0]=4 11 B5R0.1 CNCC(=O)O T6975 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.1 C[C@@H](O)CCO T19538 [1,0,0,0,0,0|1,0,2]=4 13 B5R0.1 C\C=C\C(=O)O T5301 [1,0,0,0,0,0|1,0,2]=4 14 B5R0.1 NCCC(=O)O T0627 [1,0,0,0,0,0|2,0,0]=3 15 B5R0.1 NCCS(=O)O T5225 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.1 NOCC(=O)O T5880 [1,0,0,0,0,0|3,0,0]=4 17 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|2,0,1]=4 18 B7R0.2 NCC(O)CC(=O)O T0028 [0,1,0,0,0,0|3,0,0]=4 19 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,1,0,0,0,0|3,0,0]=4 20 B7R0.3 COC(=O)CCCN T22364 [0,1,0,0,0,0|2,0,0]=3 21 B7R0.4 CCCCCC(C)N T0359 [0,1,0,0,0,0|2,0,1]=4 22 B7R0.4 NCCCCC(=O)O T5089 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.5 CCCC(=O)C(=O)O T13484 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.5 CCCC(C)C(=O)O T5685 [0,1,0,0,0,0|2,0,0]=3 25 B7R0.5 CCCC(N)C(=O)O T11054 [0,1,0,0,0,0|2,0,0]=3 26 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,1,0,0,0,0|3,0,0]=4 28 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,1,0,0,0,0|3,0,0]=4 29 B7R0.5 NC(CCS)C(=O)O T4863 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,1,0,0,0,0|3,0,0]=4 32 B7R0.6 CC(=O)CCC(=O)O T5551 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.6 CC(=O)NCC(=O)O T4822 [0,1,0,0,0,0|2,0,1]=4 34 B7R0.8 C[P@@](=O)(O)CCCN T23368 [0,1,0,0,0,0|3,0,0]=4 35 B7R0.8 NCCOP(=O)(O)O T4881 [0,1,0,0,0,0|3,0,0]=4 36 B7R1.3 NN1CCCCC1 T0533 [0,0,0,1,0,0|3,0,0]=4 37 B7R1.3 O=C1CCCCO1 T4821 [0,0,0,1,0,0|0,0,0]=1 38 B7R1.14 O=S1(=O)CCCN1 T8615 [0,0,0,1,0,0|3,0,0]=4 39 B7R1.18 O=C(O)C1CCN1 T8100 [0,0,0,1,0,0|3,0,0]=4 40 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,1]=4 41 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 42 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|1,0,0]=3 43 B4R0.1 NCC(=O)O T2O2728 [2,0,0,0,0,0|2,0,0]=4 44 B4R0.1 NCC(=O)[O-] T4505 [2,0,0,0,0,0|2,0,0]=4 45 B4R0.1 NCC(=O)[O-] T4512 [2,0,0,0,0,0|2,0,0]=4 46 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|2,0,0]=4 47 B4R0.1 O=C(O)CO T5985 [2,0,0,0,0,0|2,0,0]=4 48 B4R0.1 O=C([O-])CS T8530 [2,0,0,0,0,0|2,0,0]=4 49 B4R0.1 O=C([O-])C[O-] T2410 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.1 COC(=O)CCN T8097 [1,1,0,0,0,0|1,0,0]=3 51 B6R0.1 NCC(=O)O[Ru]Cl T6454 [1,1,0,0,0,0|2,0,0]=4 52 B6R0.2 CC(=O)CC(=O)[O-] T4854 [1,1,0,0,0,0|1,0,1]=4 53 B6R0.2 CC(C)CC(=O)O T5609 [1,1,0,0,0,0|1,0,0]=3 54 B6R0.2 CC(C)CC(N)=O T0361 [1,1,0,0,0,0|1,0,0]=3 55 B6R0.2 CC(O)CC(=O)O T4947 [1,1,0,0,0,0|1,0,0]=3 56 B6R0.2 CN(C)CC(=O)O T4120 [1,1,0,0,0,0|2,0,0]=4 57 B6R0.2 C[C@@H](O)CC(=O)O T5248 [1,1,0,0,0,0|1,0,0]=3 58 B6R0.2 C[C@H](O)CC(=O)O T13979 [1,1,0,0,0,0|1,0,0]=3 59 B6R0.3 CC(CN)C(=O)O T4887 [1,1,0,0,0,0|2,0,0]=4 60 B6R0.3 CC(CO)C(=O)O T19619 [1,1,0,0,0,0|2,0,0]=4 61 B6R0.3 CCC(=O)C(=O)O T5060 [1,1,0,0,0,0|1,0,1]=4 62 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,1,0,0,0,0|1,0,0]=3 63 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,1,0,0,0,0|1,0,0]=3 64 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,1,0,0,0,0|1,0,0]=3 65 B6R0.3 C[C@@H](CN)C(=O)O T7357 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.3 NC(CO)C(=O)O T8363 [1,1,0,0,0,0|2,0,0]=4 67 B6R0.3 NC(CS)C(=O)O T8141 [1,1,0,0,0,0|2,0,0]=4 68 B6R0.3 NCC(N)C(=O)O T4755 [1,1,0,0,0,0|2,0,0]=4 69 B6R0.3 NC[C@H](N)C(=O)O T5978 [1,1,0,0,0,0|2,0,0]=4 70 B6R0.3 NC[C@H](N)C(=O)O T7335 [1,1,0,0,0,0|2,0,0]=4 71 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [1,1,0,0,0,0|2,0,0]=4 72 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [1,1,0,0,0,0|2,0,0]=4 73 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [1,1,0,0,0,0|2,0,0]=4 74 B6R0.3 N[C@H](CO)C(=O)O T8394 [1,1,0,0,0,0|2,0,0]=4 75 B6R0.6 CC\C=C/CCO T22295 [1,1,0,0,0,0|2,0,0]=4 76 B6R0.6 COCCCCO T7022 [1,1,0,0,0,0|2,0,0]=4 77 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,2,0,0,0,0|2,0,0]=4 78 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,2,0,0,0,0|2,0,0]=4 79 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,2,0,0,0,0|2,0,0]=4 80 B8R0.23 CC(C)C(N)CC(=O)O T5569 [0,2,0,0,0,0|2,0,0]=4 81 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,2,0,0,0,0|2,0,0]=4 82 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,2,0,0,0,0|2,0,0]=4 83 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,2,0,0,0,0|2,0,0]=4 84 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,2,0,0,0,0|2,0,0]=4 85 B8R0.8 CCCCC(O)C(=O)O T5224 [0,2,0,0,0,0|2,0,0]=4 86 B8R0.8 CCCC[C@H](N)C(=O)O T4765 [0,2,0,0,0,0|2,0,0]=4 87 B8R0.8 CSCCC(N)C(=O)O TJO2742 [0,2,0,0,0,0|2,0,0]=4 88 B8R0.8 CSCCC(O)C(=O)[O-] T5082 [0,2,0,0,0,0|2,0,0]=4 89 B8R0.8 CSCC[C@H](N)C(=O)O T4844 [0,2,0,0,0,0|2,0,0]=4 90 B8R0.8 C[Se]CCC(N)C(=O)O T1658 [0,2,0,0,0,0|2,0,0]=4 91 B8R0.8 C[Se]CC[C@H](N)C(=O)O T5372 [0,2,0,0,0,0|2,0,0]=4 92 B8R0.8 NCCC[C@@H](N)C(=O)O T0551 [0,2,0,0,0,0|2,0,0]=4 93 B8R0.8 NCCC[C@H](N)C(=O)O T0737 [0,2,0,0,0,0|2,0,0]=4 94 B8R0.8 NCCC[C@H](N)C(=O)O T2O2701 [0,2,0,0,0,0|2,0,0]=4 95 B8R0.7 CC(=O)NCCCCN T7508 [0,2,0,0,0,0|1,0,0]=3 96 B8R0.7 NCCCCCC(=O)O T0881 [0,2,0,0,0,0|2,0,0]=4 97 B8R0.28 CC(=O)NCCC(=O)O T1373 [0,2,0,0,0,0|1,0,1]=4 98 B6R1.2 O=C1NCCN1 T0630 [1,0,0,1,0,0|2,0,0]=4 99 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,1,0,1,0,0|2,0,0]=4 100 B8R1.7 O=C(O)[C@@H]1CCCN1 TN1593 [0,1,0,1,0,0|2,0,0]=4 101 B8R1.7 O=C(O)[C@H]1CCCN1 T5302 [0,1,0,1,0,0|2,0,0]=4 102 B8R1.78 NC1(C(=O)O)CCC1 T22542 [0,1,0,1,0,0|2,0,0]=4