0 B7R0.6 CC(=O)CCC(O)=O T5551 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.6 CC(=O)NCC(O)=O T4822 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 CC(C)CCC(O)=O T19138 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.4 CC(C)CCC=O T20931 [1,0,0,0,0,0|1,0,0]=2 4 B6R0.4 CCOCC(O)=O T37501 [1,0,0,0,0,0|3,0,0]=4 5 B6R0.4 COCCC(O)=O T20899 [1,0,0,0,0,0|3,0,0]=4 6 B6R0.4 CSCCC(O)=O T5285 [1,0,0,0,0,0|3,0,0]=4 7 B6R0.4 NCCCC(O)=O T0508 [1,0,0,0,0,0|3,0,0]=4 8 B8R0.9 CN(CCC(C)=O)N=O T33708 [0,1,0,0,0,0|3,0,0]=4 9 B8R0.9 COC(=O)CCC(C)=O TN4548 [0,1,0,0,0,0|2,0,1]=4 10 B8R0.9 COC(C)COC(C)=O T20988 [0,1,0,0,0,0|0,0,0]=1 11 B8R0.23 CC(C)C(N)CC(O)=O T5569 [0,1,0,0,0,0|2,0,0]=3 12 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,1,0,0,0,0|2,0,0]=3 13 B8R0.23 CC(C)CC(N)C(O)=O T4772 [0,1,0,0,0,0|2,0,0]=3 14 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [0,1,0,0,0,0|2,0,0]=3 15 B8R0.23 CC(C)C[C@H](C(O)=O)N T9299 [0,1,0,0,0,0|2,0,0]=3 16 B8R0.23 CC(C)C[C@H](N)C(O)=O T3O2749 [0,1,0,0,0,0|2,0,0]=3 17 B8R0.23 CC(C)C[C@H](N)[13C](O)=O T32811 [0,1,0,0,0,0|2,0,0]=3 18 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [0,1,0,0,0,0|2,0,0]=3 19 B8R0.23 CN(C)CC(N)C(O)=O T25128 [0,1,0,0,0,0|3,0,0]=4 20 B8R0.29 CC(C)(O)CCC([O-])=O T29058 [0,1,0,0,0,0|2,0,0]=3 21 B8R1.35 [O-][N+](=O)OCC1CO1 T31977 [0,0,0,1,0,0|3,0,0]=4 22 B8R1.51 CC1(C)COC(N)=N1 T35183 [0,0,0,1,0,0|2,0,0]=3 23 B6R0.2 CC(=O)CC([O-])=O T13528 [0,0,0,0,1,0|2,0,1]=4 24 B6R0.2 CC(=O)CC([O-])=O T4854 [0,0,0,0,1,0|2,0,1]=4 25 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,0,0,1,0|1,0,2]=4 26 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,1,0|1,0,0]=2 27 B6R0.2 CC(C)CC(O)=O T5609 [0,0,0,0,1,0|1,0,0]=2 28 B6R0.2 CC(C)OC([S-])=S T20111 [0,0,0,0,1,0|1,1,0]=3 29 B6R0.2 CC(C)SC(N)=N T23300 [0,0,0,0,1,0|2,1,0]=4 30 B6R0.2 CC(CC(O)=O)N TN6756 [0,0,0,0,1,0|2,0,0]=3 31 B6R0.2 CC(O)CC(O)=O T4947 [0,0,0,0,1,0|2,0,0]=3 32 B6R0.2 CN(C)CC(O)=O T4120 [0,0,0,0,1,0|2,0,0]=3 33 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,0,0,0,1,0|2,0,0]=3 34 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,0,0,0,1,0|2,0,0]=3 35 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [0,0,0,0,0,1|1,0,1]=3 36 B8R0.28 CC(C)CCCC(C)N T22389 [0,0,0,0,0,1|2,0,1]=4 37 B5R0.1 CCCC([O-])=O T1393 [2,0,0,0,0,0|1,0,0]=3 38 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|1,0,0]=3 39 B5R0.1 CN(C)CC=O T19099 [2,0,0,0,0,0|1,0,0]=3 40 B5R0.1 CN(C)CC=O T19100 [2,0,0,0,0,0|1,0,0]=3 41 B5R0.1 CNCC(O)=O T6975 [2,0,0,0,0,0|2,0,0]=4 42 B5R0.1 NCCC(O)=O T0627 [2,0,0,0,0,0|2,0,0]=4 43 B5R0.2 CCCSSC T39668 [2,0,0,0,0,0|1,1,0]=4 44 B7R0.2 CC(C)C[C@H](N)C=O T25675 [1,1,0,0,0,0|1,0,0]=3 45 B7R0.2 CCC(C)CC(O)=O T19122 [1,1,0,0,0,0|2,0,0]=4 46 B7R0.2 CCC(O)CC(O)=O T19121 [1,1,0,0,0,0|2,0,0]=4 47 B7R0.3 COC(=O)CCCN T22364 [1,1,0,0,0,0|2,0,0]=4 48 B7R0.4 NCCCCC(O)=O T5089 [1,1,0,0,0,0|2,0,0]=4 49 B7R0.4 OC(=O)COCCBr T14786 [1,1,0,0,0,0|2,0,0]=4 50 B7R0.5 CCCC(=O)C(O)=O T13484 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.5 CCCC(C)C(O)=O T5685 [1,1,0,0,0,0|2,0,0]=4 52 B7R0.5 CCCC(N)C(O)=O T11054 [1,1,0,0,0,0|2,0,0]=4 53 B7R0.5 CCC[C@H](N)C(O)=O T4788 [1,1,0,0,0,0|2,0,0]=4 54 B7R0.5 CCOC(=O)C(C)=O T8030 [1,1,0,0,0,0|2,0,0]=4 55 B7R0.8 CP([O-])(=O)OCCN T26380 [1,1,0,0,0,0|2,0,0]=4 56 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,1,0,0,1,0|0,0,0]=2 57 B7R0.9 CC(C)(O)CC(O)=O T0613 [0,1,0,0,1,0|1,0,0]=3 58 B7R0.9 CC(O)CC(C)(C)O T0763 [0,1,0,0,1,0|0,0,2]=4 59 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [0,1,0,0,1,0|2,0,0]=4 60 B7R0.9 C[N+](C)(C)CC([O-])=O T3243 [0,1,0,0,1,0|2,0,0]=4 61 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,1,0,0,1,0|1,0,1]=4 62 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,1,0,0,1,0|1,0,0]=3 63 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,1,0,0,1,0|1,0,0]=3 64 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,1,0,0,1,0|1,0,0]=3 65 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [0,1,0,0,1,0|2,0,0]=4 66 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [0,1,0,0,1,0|2,0,0]=4 67 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [0,1,0,0,1,0|2,0,0]=4 68 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,1,0,0,1,0|1,0,0]=3 69 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [0,1,0,0,1,0|2,0,0]=4 70 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [0,1,0,0,1,0|2,0,0]=4 71 B9R0.1 CN[C@H](C)CCC=C(C)C T27155 [0,1,0,0,0,1|2,0,0]=4 72 B9R0.56 CC(=O)OCC[N+](C)(C)C T1221 [0,1,0,0,0,1|1,0,0]=3 73 B9R0.56 CC(=O)OCC[N+](C)(C)C T20344 [0,1,0,0,0,1|1,0,0]=3 74 B9R0.56 CC(=O)OCC[N+](C)(C)C T20522 [0,1,0,0,0,1|1,0,0]=3 75 B9R0.56 CC(=O)OCC[N+](C)(C)C T6751 [0,1,0,0,0,1|1,0,0]=3 76 B9R0.23 COC(=O)C(O)CC(C)C T9509 [0,2,0,0,0,0|1,0,0]=3 77 B9R0.57 CC(C)(C)C[C@H](N)C(O)=O T31907 [0,2,0,0,0,0|2,0,0]=4 78 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,1,0,0|0,0,0]=2 79 B7R1.3 O=C1OCCCO1 T21150 [1,0,0,1,0,0|1,0,0]=3 80 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,0,0,1,0,1|1,0,0]=3 81 B9R1.138 CC1(C)COC(=O)C1=O T20466 [0,1,0,1,0,0|0,0,1]=3 82 B9R1.138 CC1(C)COC(=O)[C@@H]1O T4828 [0,1,0,1,0,0|0,0,0]=2 83 B5R0.5 CC(O)C(O)=O TN6945 [0,0,0,0,2,0|2,0,0]=4 84 B5R0.5 CC(O)C([O-])=O T20574 [0,0,0,0,2,0|2,0,0]=4 85 B5R0.5 CC(O)C([O-])=O T32809 [0,0,0,0,2,0|2,0,0]=4 86 B5R0.5 CC(O)C([O-])=O T5220 [0,0,0,0,2,0|2,0,0]=4 87 B5R0.5 CN(C)C(C)=O T19439 [0,0,0,0,2,0|1,0,0]=3 88 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,0,0,0,2,0|2,0,0]=4 89 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,0,0,0,2,0|2,0,0]=4 90 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,0,0,0,2,0|2,0,0]=4 91 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,0,0,0,2,0|2,0,0]=4 92 B5R0.5 C[C@H](O)C(O)=O T4845 [0,0,0,0,2,0|2,0,0]=4 93 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,0,0,0,2,0|2,0,0]=4 94 B5R0.5 O=C(O)[C@H](C)N T34103 [0,0,0,0,2,0|2,0,0]=4