0 B7R0.4 CCCCCC(C)N T0359 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.4 NCCCCC(=O)O T5089 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.4 C#CCCC(=O)O T0580 [1,0,0,0,0,0|1,0,2]=4 3 B6R0.4 C#CCCC(=O)[O-] T13893 [1,0,0,0,0,0|1,0,2]=4 4 B6R0.4 CSCCC(=O)O T5285 [1,0,0,0,0,0|2,0,0]=3 5 B6R0.4 NCCCC(=O)O T0508 [1,0,0,0,0,0|2,0,0]=3 6 B6R0.6 COCCCCO T7022 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.6 NCCCCCN T4895 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,1,0,0,0,0|2,0,1]=4 9 B8R0.5 CCOC(=O)CC(=O)[O-] T22328 [0,1,0,0,0,0|2,0,1]=4 10 B8R0.6 CCCCCC(O)CC TN1267 [0,1,0,0,0,0|0,0,2]=3 11 B8R0.7 CC(=O)NCCCCN T7508 [0,1,0,0,0,0|1,0,0]=2 12 B8R0.7 CS(=O)CCCN=C=S T15544 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.7 N=C(N)NCCCCN T4808 [0,1,0,0,0,0|3,0,0]=4 14 B8R0.7 NCCCCCC(=O)O T0881 [0,1,0,0,0,0|1,0,0]=2 15 B8R0.8 CCCCC(O)C(=O)O T5224 [0,1,0,0,0,0|1,0,0]=2 16 B8R0.8 CCCC[C@H](N)C(=O)O T4765 [0,1,0,0,0,0|1,0,0]=2 17 B8R0.8 CSCCC(N)C(=O)O TJO2742 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.8 CSCCC(O)C(=O)[O-] T5082 [0,1,0,0,0,0|2,0,0]=3 19 B8R0.8 CSCC[C@H](N)C(=O)O T4844 [0,1,0,0,0,0|2,0,0]=3 20 B8R0.8 C[Se]CCC(N)C(=O)O T1658 [0,1,0,0,0,0|2,0,0]=3 21 B8R0.8 C[Se]CC[C@H](N)C(=O)O T5372 [0,1,0,0,0,0|2,0,0]=3 22 B8R0.8 NCCC[C@@H](N)C(=O)O T0551 [0,1,0,0,0,0|2,0,0]=3 23 B8R0.8 NCCC[C@H](N)C(=O)O T0737 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.8 NCCC[C@H](N)C(=O)O T2O2701 [0,1,0,0,0,0|2,0,0]=3 25 B8R0.9 C=CC(N)CCC(=O)O T0128 [0,1,0,0,0,0|1,0,2]=4 26 B8R0.9 NCC(=O)CCC(=O)O T1662 [0,1,0,0,0,0|2,0,1]=4 27 B8R0.28 CC(=O)NCCC(=O)O T1373 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.28 CC(C)CCCC(C)N T0043 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.28 CC(C)CCCC(C)N T22389 [0,1,0,0,0,0|1,0,1]=3 30 B8R0.28 O=C(O)CCCC(=O)O T4794 [0,1,0,0,0,0|2,0,1]=4 31 B8R1.4 CC1CCCC(C)N1 T1007 [0,0,0,1,0,0|1,0,1]=3 32 B8R1.4 C[C@@H]1CCN=C(N)S1 T22569 [0,0,0,1,0,0|2,1,0]=4 33 B8R1.7 O=C(O)C1CSCN1 T0221 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.7 O=C(O)C1CSSC1 T10388 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,0,0,1,0,0|2,0,0]=3 36 B8R1.7 O=C(O)[C@@H]1CCCN1 TN1593 [0,0,0,1,0,0|2,0,0]=3 37 B8R1.7 O=C(O)[C@@H]1CSCN1 T4292 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.7 O=C(O)[C@H]1CCCN1 T5302 [0,0,0,1,0,0|2,0,0]=3 39 B8R1.7 S=C([S-])N1CCCC1 T3147 [0,0,0,1,0,0|2,1,0]=4 40 B8R1.72 C[N+]1([O-])CCOCC1 T0636 [0,0,0,1,0,0|2,0,1]=4 41 B5R0.1 CCCC(=O)[O-] T1393 [2,0,0,0,0,0|1,0,0]=3 42 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 43 B5R0.1 CNCC(=O)O T6975 [2,0,0,0,0,0|2,0,0]=4 44 B5R0.1 NCCC(=O)O T0627 [2,0,0,0,0,0|2,0,0]=4 45 B5R0.2 NCCCCN T22213 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.2 COC(=O)CC(C)=O T4851 [1,1,0,0,0,0|1,0,1]=4 47 B7R0.2 NCC(O)CC(=O)O T0028 [1,1,0,0,0,0|2,0,0]=4 48 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [1,1,0,0,0,0|2,0,0]=4 49 B7R0.3 COC(=O)CCCN T22364 [1,1,0,0,0,0|1,0,0]=3 50 B7R0.5 CCCC(=O)C(=O)O T13484 [1,1,0,0,0,0|1,0,1]=4 51 B7R0.5 CCCC(C)C(=O)O T5685 [1,1,0,0,0,0|1,0,0]=3 52 B7R0.5 CCCC(N)C(=O)O T11054 [1,1,0,0,0,0|1,0,0]=3 53 B7R0.5 CCC[C@H](N)C(=O)O T4788 [1,1,0,0,0,0|1,0,0]=3 54 B7R0.5 CNC[C@H](N)C(=O)O T22911 [1,1,0,0,0,0|2,0,0]=4 55 B7R0.5 CSC[C@H](N)C(=O)O T8072 [1,1,0,0,0,0|2,0,0]=4 56 B7R0.5 NC(CCS)C(=O)O T4863 [1,1,0,0,0,0|2,0,0]=4 57 B7R0.5 NCC[C@H](N)C(=O)O T7595 [1,1,0,0,0,0|2,0,0]=4 58 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [1,1,0,0,0,0|2,0,0]=4 59 B7R0.6 CC(=O)CCC(=O)O T5551 [1,1,0,0,0,0|1,0,1]=4 60 B7R0.8 C[P@@](=O)(O)CCCN T23368 [1,1,0,0,0,0|2,0,0]=4 61 B9R0.58 CC(O)(CCO)CC(=O)O T19426 [0,2,0,0,0,0|2,0,0]=4 62 B9R0.1 COC(=O)CCCC(=O)O T4764 [0,2,0,0,0,0|1,0,1]=4 63 B9R0.24 COC(=O)CCC(=O)CN T5002 [0,2,0,0,0,0|1,0,1]=4 64 B9R0.24 COC(=O)CCC(=O)OC T5696 [0,2,0,0,0,0|1,0,1]=4 65 B9R0.47 NCCCCC(N)C(=O)O T19290 [0,2,0,0,0,0|1,0,0]=3 66 B9R0.47 NCCCC[C@H](N)C(=O)O T2A2498 [0,2,0,0,0,0|1,0,0]=3 67 B9R0.47 NCCCC[C@H](N)C(=O)O T8071 [0,2,0,0,0,0|1,0,0]=3 68 B9R0.47 NCCOC[C@H](N)C(=O)O T11795 [0,2,0,0,0,0|2,0,0]=4 69 B9R0.2 CC(=O)NCCCCCN T5222 [0,2,0,0,0,0|0,0,0]=2 70 B9R0.2 CCCCCCCC(=O)O T3946 [0,2,0,0,0,0|1,0,0]=3 71 B9R0.2 CCCCC\C=C\C(=O)O T5261 [0,2,0,0,0,0|1,0,0]=3 72 B9R0.2 CS(=O)CCCCN=C=S TQ0207 [0,2,0,0,0,0|1,0,1]=4 73 B9R0.2 C[S@@](=O)CCCCN=C=S T8281 [0,2,0,0,0,0|1,0,1]=4 74 B9R0.55 CC(=O)NCCCC(=O)O T4728 [0,2,0,0,0,0|1,0,1]=4 75 B9R0.55 O=C(O)CCCCC(=O)O T2228 [0,2,0,0,0,0|1,0,1]=4 76 B9R0.55 O=C(O)CCCCC(=O)O T7146 [0,2,0,0,0,0|1,0,1]=4 77 B9R0.7 CS(=O)CCC(N)C(=O)O T19418 [0,2,0,0,0,0|2,0,0]=4 78 B9R0.7 CS(=O)CC[C@@H](N)C(=O)O T19264 [0,2,0,0,0,0|2,0,0]=4 79 B9R0.7 CS(=O)CC[C@H](N)C(=O)O T19397 [0,2,0,0,0,0|2,0,0]=4 80 B9R0.7 C[S+](C)CCC(N)C(=O)O T7908 [0,2,0,0,0,0|2,0,0]=4 81 B9R0.56 CC(=O)OCC[N+](C)(C)C T1221 [0,2,0,0,0,0|2,0,0]=4 82 B9R0.56 CC(=O)OCC[N+](C)(C)C T6751 [0,2,0,0,0,0|2,0,0]=4 83 B9R0.56 CC(N)CCCC(C)(C)O T0045 [0,2,0,0,0,0|0,0,2]=4 84 B9R0.56 C[N+](C)(C)CCCC(=O)O T4702 [0,2,0,0,0,0|2,0,0]=4 85 B7R1.3 NN1CCCCC1 T0533 [1,0,0,1,0,0|2,0,0]=4 86 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,1,0,0|1,0,0]=3 87 B7R1.18 O=C(O)C1CCN1 T8100 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.4 NC1CCSC1=O T5968 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.4 N[C@H]1CCSC1=O T19393 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,1,0,1,0,0|1,0,0]=3 91 B9R1.6 O=C(O)C1CCCCC1 T5563 [0,1,0,1,0,0|1,0,0]=3 92 B9R1.6 O=C(O)C1CCCCN1 T4819 [0,1,0,1,0,0|1,0,0]=3 93 B9R1.6 O=C(O)C1CCNCC1 T22348 [0,1,0,1,0,0|1,0,0]=3 94 B9R1.6 O=C(O)[C@@H]1CCCCN1 T4762 [0,1,0,1,0,0|1,0,0]=3 95 B9R1.6 O=C(O)[C@@H]1CCCNC1 T22482 [0,1,0,1,0,0|1,0,0]=3 96 B9R1.6 O=C(O)[C@H]1CCCCN1 T13634 [0,1,0,1,0,0|1,0,0]=3 97 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 T2A2476 [0,1,0,1,0,0|2,0,0]=4 98 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 T4712 [0,1,0,1,0,0|2,0,0]=4