0 B7R0.6 CC(=O)CCC(O)=O T5551 [0,0,0,0,0,0|1,0,3]=4 1 B7R0.6 CC(=O)NCC(O)=O T4822 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.6 CC(C)CCC(O)=O T19138 [0,0,0,0,0,0|0,0,2]=2 3 B7R0.6 NC(=O)/C=C\C(O)=O T4905 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 OC(=O)/C=C/C(O)=O T2769 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.6 OC(=O)/C=C/C(O)=O T3763 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 OC(=O)/C=C\C(O)=O T4913 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.6 [O-]C(=O)/C=C/C([O-])=O T0001 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.4 CC(C)CCC=O T20931 [1,0,0,0,0,0|0,0,2]=3 9 B6R0.4 CCOCC(O)=O T37501 [1,0,0,0,0,0|1,0,1]=3 10 B6R0.4 COCCC(O)=O T20899 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.4 CSCCC(O)=O T5285 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.4 NC/C=C/C(O)=O T23414 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.4 NCCCC(O)=O T0508 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.4 OC/C=C/C(O)=O T23473 [1,0,0,0,0,0|1,0,0]=2 15 B8R0.9 COC(=O)/C=C/C(O)=O T12095 [0,1,0,0,0,0|1,0,1]=3 16 B8R0.9 COC(C)COC(C)=O T20988 [0,1,0,0,0,0|2,0,1]=4 17 B8R0.23 C/C(=C/C(O)=O)C(O)=O T4525 [0,1,0,0,0,0|2,0,1]=4 18 B8R0.23 CC(=CC(=O)O)C(=O)O T20880 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.23 CC(C)C(N)CC(O)=O T5569 [0,1,0,0,0,0|0,0,2]=3 20 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,1,0,0,0,0|0,0,1]=2 21 B8R0.23 CC(C)CC(N)C(O)=O T4772 [0,1,0,0,0,0|0,0,2]=3 22 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [0,1,0,0,0,0|0,0,2]=3 23 B8R0.23 CC(C)C[C@H](C(O)=O)N T9299 [0,1,0,0,0,0|0,0,2]=3 24 B8R0.23 CC(C)C[C@H](N)C(O)=O T3O2749 [0,1,0,0,0,0|0,0,2]=3 25 B8R0.23 CC(C)C[C@H](N)[13C](O)=O T32811 [0,1,0,0,0,0|0,0,2]=3 26 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [0,1,0,0,0,0|0,0,2]=3 27 B8R0.23 CN(C)CC(N)C(O)=O T25128 [0,1,0,0,0,0|1,0,2]=4 28 B8R0.29 CC(C)(O)CCC([O-])=O T29058 [0,1,0,0,0,0|0,0,3]=4 29 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,0,0,1,0|0,0,1]=2 30 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,1,0|1,0,1]=3 31 B6R0.2 CC(C)CC(O)=O T5609 [0,0,0,0,1,0|0,0,1]=2 32 B6R0.2 CC(C)OC([S-])=S T20111 [0,0,0,0,1,0|1,2,0]=4 33 B6R0.2 CC(C)SC(N)=N T23300 [0,0,0,0,1,0|3,0,0]=4 34 B6R0.2 CC(CC(O)=O)N TN6756 [0,0,0,0,1,0|1,0,1]=3 35 B6R0.2 CC(O)CC(O)=O T4947 [0,0,0,0,1,0|1,0,1]=3 36 B6R0.2 CN(C)CC(O)=O T4120 [0,0,0,0,1,0|1,0,1]=3 37 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,0,0,0,1,0|1,0,1]=3 38 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,0,0,0,1,0|1,0,1]=3 39 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [0,0,0,0,0,1|1,0,2]=4 40 B8R0.28 NC(=N)S/C=C\C(O)=O T23556 [0,0,0,0,0,1|2,0,1]=4 41 B5R0.1 C/C=C/C(O)=O T5301 [2,0,0,0,0,0|0,0,0]=2 42 B5R0.1 CC(C)=CCO T4747 [2,0,0,0,0,0|0,0,2]=4 43 B5R0.1 CC(C)C=NO T4930 [2,0,0,0,0,0|1,0,0]=3 44 B5R0.1 CCCC([O-])=O T1393 [2,0,0,0,0,0|0,0,2]=4 45 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.1 CN(C)CC=O T19099 [2,0,0,0,0,0|1,0,1]=4 47 B5R0.1 CN(C)CC=O T19100 [2,0,0,0,0,0|1,0,1]=4 48 B5R0.1 CNCC(O)=O T6975 [2,0,0,0,0,0|1,0,1]=4 49 B5R0.1 NCCC(O)=O T0627 [2,0,0,0,0,0|1,0,1]=4 50 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.2 CC(C)C[C@H](N)C=O T25675 [1,1,0,0,0,0|0,0,2]=4 52 B7R0.2 CCC(C)CC(O)=O T19122 [1,1,0,0,0,0|0,0,2]=4 53 B7R0.2 CCC(O)CC(O)=O T19121 [1,1,0,0,0,0|0,0,2]=4 54 B7R0.3 CO/C=C/C(=O)OC TN6402 [1,1,0,0,0,0|1,0,0]=3 55 B7R0.4 C/C=C/C=C/C(O)=O T8019 [1,1,0,0,0,0|0,0,1]=3 56 B7R0.4 C/C=C/C=C/C([O-])=O T4807 [1,1,0,0,0,0|0,0,2]=4 57 B7R0.4 NCCCCC(O)=O T5089 [1,1,0,0,0,0|0,0,2]=4 58 B7R0.4 OC(=O)COCCBr T14786 [1,1,0,0,0,0|1,0,1]=4 59 B7R0.5 CC/C=C(\C)C(O)=O T8052 [1,1,0,0,0,0|0,0,0]=2 60 B7R0.5 CCCC(=O)C(O)=O T13484 [1,1,0,0,0,0|0,0,1]=3 61 B7R0.5 CCCC(C)C(O)=O T5685 [1,1,0,0,0,0|0,0,2]=4 62 B7R0.5 CCCC(N)C(O)=O T11054 [1,1,0,0,0,0|0,0,2]=4 63 B7R0.5 CCC[C@H](N)C(O)=O T4788 [1,1,0,0,0,0|0,0,2]=4 64 B7R0.5 CCOC(=O)C(C)=O T8030 [1,1,0,0,0,0|2,0,0]=4 65 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,1,0,0,1,0|1,0,1]=4 66 B7R0.9 CC(C)(O)CC(O)=O T0613 [0,1,0,0,1,0|0,0,1]=3 67 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [0,1,0,0,1,0|1,0,1]=4 68 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,1,0,0,1,0|0,0,0]=2 69 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,1,0,0,1,0|0,0,1]=3 70 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,1,0,0,1,0|0,0,1]=3 71 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,1,0,0,1,0|0,0,1]=3 72 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [0,1,0,0,1,0|1,0,1]=4 73 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [0,1,0,0,1,0|1,0,1]=4 74 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [0,1,0,0,1,0|1,0,1]=4 75 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,1,0,0,1,0|0,0,1]=3 76 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [0,1,0,0,1,0|1,0,1]=4 77 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [0,1,0,0,1,0|1,0,1]=4 78 B9R0.7 CC(S)C(=O)NCC(O)=O T1630 [0,1,0,0,0,1|1,0,1]=4 79 B9R0.23 COC(=O)C(O)CC(C)C T9509 [0,2,0,0,0,0|0,0,2]=4 80 B9R0.24 COC(=O)/C=C/C(=O)OC T0492 [0,2,0,0,0,0|1,0,1]=4 81 B9R0.48 CCOC(=O)/C=C/C(O)=O TN6813 [0,2,0,0,0,0|1,0,1]=4 82 B9R0.57 CC(C)(C)C[C@H](N)C(O)=O T31907 [0,2,0,0,0,0|0,0,2]=4 83 B7R1.2 C=C1OC(=O)C=C1 TN2420 [1,0,0,1,0,0|0,0,2]=4 84 B7R1.2 CC1=CCC(=O)O1 T7995 [1,0,0,1,0,0|0,0,2]=4 85 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,1,0,0|0,0,2]=4 86 B7R1.3 O=C1NCCC=C1 TN3081 [1,0,0,1,0,0|1,0,0]=3 87 B7R1.3 O=C1OCCCO1 T21150 [1,0,0,1,0,0|1,0,1]=4 88 B7R1.18 OC(=O)C1CCN1 T8100 [1,0,0,1,0,0|1,0,1]=4 89 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.69 CC1CNC(=O)NC1=O T0532 [0,1,0,1,0,0|2,0,0]=4 91 B9R1.138 CC1(C)COC(=O)[C@@H]1O T4828 [0,1,0,1,0,0|1,0,1]=4 92 B9R1.38 CC1(C)OC(=O)NC1=O T1234 [0,1,0,1,0,0|1,0,0]=3 93 B5R0.5 CC(=O)C(O)=O T4804 [0,0,0,0,2,0|1,0,1]=4 94 B5R0.5 CC(O)C(O)=O TN6945 [0,0,0,0,2,0|1,0,0]=3 95 B5R0.5 CC(O)C([O-])=O T20574 [0,0,0,0,2,0|1,0,1]=4 96 B5R0.5 CC(O)C([O-])=O T32809 [0,0,0,0,2,0|1,0,1]=4 97 B5R0.5 CC(O)C([O-])=O T5220 [0,0,0,0,2,0|1,0,1]=4 98 B5R0.5 CN(C)C(C)=O T19439 [0,0,0,0,2,0|2,0,0]=4 99 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,0,0,0,2,0|1,0,0]=3 100 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,0,0,0,2,0|1,0,0]=3 101 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,0,0,0,2,0|1,0,0]=3 102 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,0,0,0,2,0|1,0,0]=3 103 B5R0.5 C[C@H](O)C(O)=O T4845 [0,0,0,0,2,0|1,0,0]=3 104 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,0,0,0,2,0|1,0,1]=4 105 B5R0.5 O=C(O)[C@H](C)N T34103 [0,0,0,0,2,0|1,0,0]=3 106 B5R0.5 OC(=O)C(Cl)Br T9288 [0,0,0,0,2,0|2,0,0]=4