0 B7R0.6 CC(=O)CCC(O)=O T5551 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.6 CC(=O)NCC(O)=O T4822 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(C)CCC(O)=O T19138 [0,0,0,0,0,0|0,0,2]=2 3 B7R0.6 NC(=N)NCC(O)=O T4238 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.6 NC(=O)/C=C\C(O)=O T4905 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.6 OC(=O)/C=C/C(O)=O T2769 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 OC(=O)/C=C/C(O)=O T3763 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.6 OC(=O)/C=C\C(O)=O T4913 [0,0,0,0,0,0|2,0,1]=3 8 B7R0.6 OC(=O)CCC(O)=O T2719 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.6 OC(=O)CC[N+]([O-])=O T3009 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.6 [O-]C(=O)/C=C/C([O-])=O T0001 [0,0,0,0,0,0|2,0,2]=4 11 B7R0.6 [O-]C(=O)CCC([O-])=O T8073 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.4 CC(C)CCC=O T20931 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.4 CCOCC(O)=O T37501 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.4 COCCC(O)=O T20899 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.4 CSCCC(O)=O T5285 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.4 NC/C=C/C(O)=O T23414 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.4 NCCCC(O)=O T0508 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.4 OC(=O)CCC#C T0580 [1,0,0,0,0,0|0,0,3]=4 19 B6R0.4 OC(=O)CCC=C T8032 [1,0,0,0,0,0|0,0,2]=3 20 B6R0.4 OC(=O)CNC=O T4741 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.4 OC/C=C/C(O)=O T23473 [1,0,0,0,0,0|1,0,2]=4 22 B8R0.9 COC(=O)/C=C/C(O)=O T12095 [0,1,0,0,0,0|1,0,1]=3 23 B8R0.9 COC(=O)CCC(C)=O TN4548 [0,1,0,0,0,0|1,0,1]=3 24 B8R0.9 NCC(=O)CCC(O)=O T14047 [0,1,0,0,0,0|1,0,1]=3 25 B8R0.9 NCC(=O)CCC(O)=O T1662 [0,1,0,0,0,0|1,0,1]=3 26 B8R0.9 NCC(=O)NCC(O)=O T5286 [0,1,0,0,0,0|2,0,0]=3 27 B8R0.23 C/C(=C/C(O)=O)C(O)=O T4525 [0,1,0,0,0,0|2,0,1]=4 28 B8R0.23 CC(=CC(=O)O)C(=O)O T20880 [0,1,0,0,0,0|2,0,1]=4 29 B8R0.23 CC(C)C(N)CC(O)=O T5569 [0,1,0,0,0,0|0,0,2]=3 30 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,1,0,0,0,0|0,0,3]=4 31 B8R0.23 CC(C)CC(N)C(O)=O T4772 [0,1,0,0,0,0|0,0,2]=3 32 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [0,1,0,0,0,0|0,0,2]=3 33 B8R0.23 CC(C)C[C@H](C(O)=O)N T9299 [0,1,0,0,0,0|0,0,2]=3 34 B8R0.23 CC(C)C[C@H](N)C(O)=O T3O2749 [0,1,0,0,0,0|0,0,2]=3 35 B8R0.23 CC(C)C[C@H](N)[13C](O)=O T32811 [0,1,0,0,0,0|0,0,2]=3 36 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [0,1,0,0,0,0|0,0,2]=3 37 B8R0.23 CC(CC(O)=O)C(O)=O T5231 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.23 CN(C)CC(N)C(O)=O T25128 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.23 CN(CC(O)=O)C(N)=N T22300 [0,1,0,0,0,0|3,0,0]=4 40 B8R0.23 CN(CC(O)=O)C(N)=N T4883 [0,1,0,0,0,0|3,0,0]=4 41 B8R0.23 CS(=O)C[C@@H](N)C(O)=O T19759 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.23 C[C@H](NC(C)=O)C(O)=O T4839 [0,1,0,0,0,0|2,0,0]=3 43 B8R0.23 NC(CC(N)=O)C(O)=O TN3877 [0,1,0,0,0,0|2,0,1]=4 44 B8R0.23 N[C@@H](CC(N)=O)C(O)=O T2O2774 [0,1,0,0,0,0|2,0,1]=4 45 B8R0.23 N[C@@H](CC(N)=O)C(O)=O T8392 [0,1,0,0,0,0|2,0,1]=4 46 B8R0.23 N[C@@H](CC(O)=O)C(O)=O T19399 [0,1,0,0,0,0|2,0,1]=4 47 B8R0.23 N[C@@H](CC(O)=O)C(O)=O T2O2731 [0,1,0,0,0,0|2,0,1]=4 48 B8R0.23 N[C@@H](CC(O)=O)C([O-])=O T19554 [0,1,0,0,0,0|2,0,1]=4 49 B8R0.23 N[C@H](CC(N)=O)C(O)=O TN3748 [0,1,0,0,0,0|2,0,1]=4 50 B8R0.23 N[C@H](CC(O)=O)C(O)=O T4885 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.23 OC(=O)CC(=C)C(O)=O T4837 [0,1,0,0,0,0|2,0,0]=3 52 B8R0.23 OC(=O)CC(=O)C(O)=O T4862 [0,1,0,0,0,0|2,0,0]=3 53 B8R0.23 OC(CC(O)=O)C(O)=O T20113 [0,1,0,0,0,0|2,0,1]=4 54 B8R0.23 OC(CC(O)=O)C(O)=O T2S0850 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.23 O[C@@H](CC(O)=O)C(O)=O T4838 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.29 CC(C)(O)CCC([O-])=O T29058 [0,1,0,0,0,0|0,0,3]=4 57 B6R0.2 CC(=O)CC([O-])=O T13528 [0,0,0,0,1,0|1,0,1]=3 58 B6R0.2 CC(=O)CC([O-])=O T4854 [0,0,0,0,1,0|1,0,1]=3 59 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,0,0,1,0|0,0,0]=1 60 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,1,0|1,0,1]=3 61 B6R0.2 CC(C)CC(O)=O T5609 [0,0,0,0,1,0|0,0,1]=2 62 B6R0.2 CC(CC(O)=O)N TN6756 [0,0,0,0,1,0|1,0,1]=3 63 B6R0.2 CC(O)CC(O)=O T4947 [0,0,0,0,1,0|1,0,1]=3 64 B6R0.2 CN(C)CC(O)=O T4120 [0,0,0,0,1,0|1,0,0]=2 65 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,0,0,0,1,0|1,0,1]=3 66 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,0,0,0,1,0|1,0,1]=3 67 B6R0.2 OC(=O)CC(O)=O T5291 [0,0,0,0,1,0|2,0,0]=3 68 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [0,0,0,0,1,0|2,0,1]=4 69 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [0,0,0,0,0,1|1,0,0]=2 70 B8R0.28 CC(=O)NCCC(O)=O T1373 [0,0,0,0,0,1|1,0,1]=3 71 B8R0.28 NC(=N)NCCC(O)=O T7535 [0,0,0,0,0,1|2,0,1]=4 72 B8R0.28 NC(=N)S/C=C\C(O)=O T23556 [0,0,0,0,0,1|2,0,1]=4 73 B8R0.28 NC(=O)NCCC(O)=O T4919 [0,0,0,0,0,1|2,0,1]=4 74 B8R0.28 OC(=O)CCCC(O)=O T4794 [0,0,0,0,0,1|2,0,1]=4 75 B8R0.28 OC(=O)CSCC(O)=O T19746 [0,0,0,0,0,1|2,0,1]=4 76 B5R0.1 C/C=C/C(O)=O T5301 [2,0,0,0,0,0|0,0,0]=2 77 B5R0.1 CC(C)=CCO T4747 [2,0,0,0,0,0|0,0,0]=2 78 B5R0.1 CC(C)C=NO T4930 [2,0,0,0,0,0|1,0,1]=4 79 B5R0.1 CCCC([O-])=O T1393 [2,0,0,0,0,0|0,0,2]=4 80 B5R0.1 CN(C)CC=O T19099 [2,0,0,0,0,0|1,0,0]=3 81 B5R0.1 CN(C)CC=O T19100 [2,0,0,0,0,0|1,0,0]=3 82 B5R0.1 CNCC(O)=O T6975 [2,0,0,0,0,0|1,0,0]=3 83 B5R0.1 NCCC(O)=O T0627 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.1 NOCC(O)=O T29033 [2,0,0,0,0,0|2,0,0]=4 85 B5R0.1 NOCC(O)=O T5880 [2,0,0,0,0,0|2,0,0]=4 86 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [2,0,0,0,0,0|1,0,1]=4 87 B7R0.2 CC(C)C[C@H](N)C=O T25675 [1,1,0,0,0,0|0,0,2]=4 88 B7R0.2 CCC(C)CC(O)=O T19122 [1,1,0,0,0,0|0,0,2]=4 89 B7R0.2 CCC(O)CC(O)=O T19121 [1,1,0,0,0,0|0,0,2]=4 90 B7R0.2 COC(=O)CC(C)=O T4851 [1,1,0,0,0,0|2,0,0]=4 91 B7R0.3 CO/C=C/C(=O)OC TN6402 [1,1,0,0,0,0|1,0,1]=4 92 B7R0.4 C/C=C/C=C/C(O)=O T8019 [1,1,0,0,0,0|0,0,1]=3 93 B7R0.4 C/C=C/C=C/C([O-])=O T4807 [1,1,0,0,0,0|0,0,2]=4 94 B7R0.4 NCCCCC(O)=O T5089 [1,1,0,0,0,0|0,0,2]=4 95 B7R0.4 OC(=O)COCCBr T14786 [1,1,0,0,0,0|1,0,1]=4 96 B7R0.5 CC(CC=C)C(O)=O T8058 [1,1,0,0,0,0|0,0,2]=4 97 B7R0.5 CC/C=C(\C)C(O)=O T8052 [1,1,0,0,0,0|0,0,2]=4 98 B7R0.5 CCCC(C)C(O)=O T5685 [1,1,0,0,0,0|0,0,2]=4 99 B7R0.5 CCCC(N)C(O)=O T11054 [1,1,0,0,0,0|0,0,2]=4 100 B7R0.5 CCC[C@H](N)C(O)=O T4788 [1,1,0,0,0,0|0,0,2]=4 101 B7R0.5 CSC[C@H](N)C(O)=O T8072 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.5 C[Se]C[C@H](N)C(O)=O T7727 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.5 NC(CC=C)C(O)=O T25052 [1,1,0,0,0,0|0,0,2]=4 104 B7R0.5 N[C@@H](CC=C)C(O)=O T37190 [1,1,0,0,0,0|0,0,2]=4 105 B7R0.5 N[C@@H](CNC)C(O)=O T22911 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,1,0,0,1,0|1,0,1]=4 107 B7R0.9 CC(C)(O)CC(O)=O T0613 [0,1,0,0,1,0|0,0,1]=3 108 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [0,1,0,0,1,0|1,0,0]=3 109 B7R0.9 C[N+](C)(C)CC([O-])=O T3243 [0,1,0,0,1,0|1,0,1]=4 110 B7R0.16 CC(C(O)=O)C(O)=O T4817 [0,1,0,0,1,0|2,0,0]=4 111 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,1,0,0,1,0|0,0,1]=3 112 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,1,0,0,1,0|0,0,1]=3 113 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,1,0,0,1,0|0,0,1]=3 114 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,1,0,0,1,0|0,0,1]=3 115 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [0,1,0,0,1,0|1,0,1]=4 116 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [0,1,0,0,1,0|1,0,1]=4 117 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [0,1,0,0,1,0|1,0,1]=4 118 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,1,0,0,1,0|0,0,1]=3 119 B7R0.16 NC(C(O)=O)C(O)=O T5244 [0,1,0,0,1,0|2,0,0]=4 120 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [0,1,0,0,1,0|1,0,1]=4 121 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [0,1,0,0,1,0|1,0,1]=4 122 B7R0.16 OC(=O)C(=O)C(O)=O T25792 [0,1,0,0,1,0|2,0,0]=4 123 B9R0.1 C/C(C)=C/CC=C(C)C=C TN6815 [0,1,0,0,0,1|2,0,0]=4 124 B9R0.1 CC(C)=CCCC(=C)C=C T5834 [0,1,0,0,0,1|2,0,0]=4 125 B9R0.1 COC(=O)CCCC(O)=O T4764 [0,1,0,0,0,1|1,0,1]=4 126 B9R0.1 OC(=O)CCNC(=O)CBr T16222 [0,1,0,0,0,1|1,0,1]=4 127 B9R0.7 CC(=O)OC[C@H](N)C(O)=O T4722 [0,1,0,0,0,1|1,0,1]=4 128 B9R0.7 CC(=O)OC[C@H](N)C(O)=O T8095 [0,1,0,0,0,1|1,0,1]=4 129 B9R0.7 CC(S)C(=O)NCC(O)=O T1630 [0,1,0,0,0,1|1,0,1]=4 130 B9R0.7 C[S+](C)CCC(N)C(O)=O T7908 [0,1,0,0,0,1|1,0,1]=4 131 B9R0.7 C[S+](C)CC[C@H](N)C(O)=O T19919 [0,1,0,0,0,1|1,0,1]=4 132 B9R0.7 OC(=O)CCC(=O)C(O)=O T21024 [0,1,0,0,0,1|2,0,0]=4 133 B9R0.7 OC(=O)CCC(=O)C(O)=O T5980 [0,1,0,0,0,1|2,0,0]=4 134 B9R0.7 OC(=O)CCC(=O)C([O-])=O T4920 [0,1,0,0,0,1|2,0,0]=4 135 B9R0.7 OC(=O)CNC(=O)C(O)=O T21634 [0,1,0,0,0,1|2,0,0]=4 136 B9R0.53 OC(=O)CC(=O)CC(O)=O T5614 [0,1,0,0,0,1|2,0,0]=4 137 B9R0.56 C[N+](C)(C)CCCC(O)=O T4702 [0,1,0,0,0,1|1,0,1]=4 138 B9R0.23 CN(CC(O)=O)C(=O)CN T8915 [0,2,0,0,0,0|2,0,0]=4 139 B9R0.23 COC(=O)C(O)CC(C)C T9509 [0,2,0,0,0,0|0,0,2]=4 140 B9R0.24 COC(=O)/C=C/C(=O)OC T0492 [0,2,0,0,0,0|1,0,1]=4 141 B9R0.24 COC(=O)CCC(=O)CN T19421 [0,2,0,0,0,0|1,0,1]=4 142 B9R0.24 COC(=O)CCC(=O)CN T5002 [0,2,0,0,0,0|1,0,1]=4 143 B9R0.24 COC(=O)CCC(=O)OC T5696 [0,2,0,0,0,0|1,0,1]=4 144 B9R0.42 O=C(O)C(C)OC(CO)=O T19521 [0,2,0,0,0,0|2,0,0]=4 145 B9R0.48 CCOC(=O)/C=C/C(O)=O TN6813 [0,2,0,0,0,0|1,0,1]=4 146 B9R0.39 CC(=O)N[C@@H](CS)C(O)=O T0875 [0,2,0,0,0,0|2,0,0]=4 147 B9R0.39 CC(=O)N[C@@H](CS)C(O)=O T33570 [0,2,0,0,0,0|2,0,0]=4 148 B9R0.39 CC(=O)N[C@H](CS)C(O)=O T38155 [0,2,0,0,0,0|2,0,0]=4 149 B9R0.57 CC(C)(C)C[C@H](N)C(O)=O T31907 [0,2,0,0,0,0|0,0,2]=4 150 B7R1.2 C=C1OC(=O)C=C1 TN2420 [1,0,0,1,0,0|0,0,2]=4 151 B7R1.2 CC1=CCC(=O)O1 T7995 [1,0,0,1,0,0|0,0,0]=2 152 B7R1.2 O=C1CCC(=O)O1 T18723 [1,0,0,1,0,0|1,0,1]=4 153 B7R1.3 O=C1CCCCO1 T4821 [1,0,0,1,0,0|0,0,2]=4 154 B7R1.18 OC(=O)C1CCN1 T8100 [1,0,0,1,0,0|1,0,1]=4 155 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [1,0,0,1,0,0|1,0,1]=4 156 B9R1.38 CC1(C)OC(=O)NC1=O T1234 [0,1,0,1,0,0|1,0,1]=4 157 B5R0.5 CC(=C)C(N)=O TN7113 [0,0,0,0,2,0|1,0,1]=4 158 B5R0.5 CC(=O)C(O)=O T4804 [0,0,0,0,2,0|1,0,0]=3 159 B5R0.5 CC(=O)C([O-])=O T7717 [0,0,0,0,2,0|1,0,1]=4 160 B5R0.5 CC(O)C(O)=O TN6945 [0,0,0,0,2,0|1,0,1]=4 161 B5R0.5 CN(C)C(C)=O T19439 [0,0,0,0,2,0|2,0,0]=4 162 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,0,0,0,2,0|1,0,1]=4 163 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,0,0,0,2,0|1,0,1]=4 164 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,0,0,0,2,0|1,0,1]=4 165 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,0,0,0,2,0|1,0,1]=4 166 B5R0.5 C[C@H](O)C(O)=O T4845 [0,0,0,0,2,0|1,0,1]=4 167 B5R0.5 O=C(O)[C@H](C)N T34103 [0,0,0,0,2,0|1,0,1]=4 168 B5R0.5 OC(=O)C(O)=O T2O2680 [0,0,0,0,2,0|2,0,0]=4 169 B5R0.5 OC(=O)C(O)=O T5064 [0,0,0,0,2,0|2,0,0]=4 170 B9R0.55 CC(=O)NCCCC(O)=O T4728 [0,0,0,0,0,2|1,0,1]=4 171 B9R0.55 CC(=O)OCCCC(O)=O T23605 [0,0,0,0,0,2|1,0,1]=4 172 B9R0.55 OC(=O)C/C=C/CC(O)=O T5246 [0,0,0,0,0,2|2,0,0]=4