0 B7R0.2 CCC(C)CC(O)=O T19122 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.2 CCC(O)CC(O)=O T19121 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.2 COC(=O)CC(C)=O T4851 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.2 NCC(O)CC(O)=O T0028 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.2 NC[C@@H](F)CP(O)=O T15737 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,0,0,0,0,0|2,0,0]=2 7 B6R0.2 CC(=O)CC([O-])=O T13528 [1,0,0,0,0,0|1,0,2]=4 8 B6R0.2 CC(=O)CC([O-])=O T4854 [1,0,0,0,0,0|1,0,2]=4 9 B6R0.2 CC(C)=CC(O)=O T5305 [1,0,0,0,0,0|0,0,2]=3 10 B6R0.2 CC(C)CC(N)=O T0361 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.2 CC(C)CC(O)=O T5609 [1,0,0,0,0,0|0,0,0]=1 12 B6R0.2 CC(C)OC([S-])=S T20111 [1,0,0,0,0,0|1,2,0]=4 13 B6R0.2 CC(C)SC(N)=N T23300 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.2 CC(CC(O)=O)N TN6756 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.2 CC(O)CC(O)=O T4947 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.2 CN(C)CC(O)=O T4120 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.2 OC(=O)CC(O)=O T5291 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 CCOCC(O)=O T37501 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.4 COCCC(O)=O T20899 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.4 CSCCC(O)=O T5285 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.4 NC/C=C/C(O)=O T23414 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.4 NCCCC(O)=O T0508 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.4 OC(=O)CCC#C T0580 [1,0,0,0,0,0|0,0,2]=3 26 B6R0.4 OC(=O)CCC=C T8032 [1,0,0,0,0,0|0,0,2]=3 27 B6R0.4 OC(=O)CNC=O T4741 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.4 OC/C=C/C(O)=O T23473 [1,0,0,0,0,0|1,0,2]=4 29 B6R0.4 [O-]C(=O)CCC#C T13893 [1,0,0,0,0,0|0,0,3]=4 30 B8R0.2 C(=O)([C@@H](N)[C@H](CC)C)O T0063 [0,1,0,0,0,0|0,0,0]=1 31 B8R0.2 CCC(C)C(=O)C(O)=O T8264 [0,1,0,0,0,0|0,0,1]=2 32 B8R0.2 CC[C@@H](C)[C@H](C(O)=O)N T9143 [0,1,0,0,0,0|0,0,0]=1 33 B8R0.2 CC[C@@H](C)[C@H](N)C(O)=O T5219 [0,1,0,0,0,0|0,0,0]=1 34 B8R0.2 CC[C@H](C)[C@H](N)C(O)=O T30575 [0,1,0,0,0,0|0,0,0]=1 35 B8R0.2 OCC(O)C(O)C([O-])=O T5216 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.5 CCCC(C)OC(N)=O T32052 [0,1,0,0,0,0|2,0,0]=3 37 B8R0.5 CCOC(=O)CC(C)=O T15254 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.5 CCOC(=O)CC(O)=O T4773 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.5 CCOC(=O)CC([O-])=O T22328 [0,1,0,0,0,0|1,0,2]=4 40 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,1,0,0,0,0|1,0,0]=2 41 B8R0.19 COC(=O)CC(=O)OC T5695 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.23 CC(C)C(N)CC(O)=O T5569 [0,1,0,0,0,0|1,0,0]=2 43 B8R0.23 CC(CC(O)=O)C(O)=O T5231 [0,1,0,0,0,0|1,0,1]=3 44 B8R0.23 CN(CC(O)=O)C(N)=N T22300 [0,1,0,0,0,0|2,0,1]=4 45 B8R0.23 CN(CC(O)=O)C(N)=N T4883 [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(O)=O)C(O)=O T4885 [0,1,0,0,0,0|2,0,1]=4 50 B8R0.23 OC(CC(O)=O)C(O)=O T20113 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.23 OC(CC(O)=O)C(O)=O T2S0850 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.23 O[C@@H](CC(O)=O)C(O)=O T4838 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.24 CP(O)(=O)C[C@H](O)CN T26991 [0,1,0,0,0,0|3,0,0]=4 54 B8R1.1 CCC1CCC(=O)O1 T8098 [0,0,0,1,0,0|2,0,0]=3 55 B8R1.1 COC1CCC(=O)N1 TN4855 [0,0,0,1,0,0|3,0,0]=4 56 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,0,0,1,0,0|2,0,0]=3 57 B8R1.1 OC[C@H]1CC[C@H](O)C1 TN2950 [0,0,0,1,0,0|2,0,1]=4 58 B8R1.4 CC1CC=CC(=O)O1 TN3177 [0,0,0,1,0,0|2,0,1]=4 59 B8R1.4 CC1CCN=C(N)C1 T21700 [0,0,0,1,0,0|2,0,0]=3 60 B8R1.4 CC1CCOC(C)O1 T21290 [0,0,0,1,0,0|2,0,1]=4 61 B8R1.4 C[C@@H]1CCN=C(N)S1 T22569 [0,0,0,1,0,0|3,0,0]=4 62 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,0,0,0,1,0|0,0,2]=3 63 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,0,0,0,1,0|0,0,2]=3 64 B6R0.3 CC(CN)C(O)=O T4887 [0,0,0,0,1,0|1,0,0]=2 65 B6R0.3 CC(CO)C(O)=O T19619 [0,0,0,0,1,0|1,0,0]=2 66 B6R0.3 CC(CO)C([O-])=O T29401 [0,0,0,0,1,0|1,0,1]=3 67 B6R0.3 CCC(=O)C(O)=O T5060 [0,0,0,0,1,0|1,0,1]=3 68 B6R0.3 CCC(N)C(O)=O TN6936 [0,0,0,0,1,0|1,0,0]=2 69 B6R0.3 CCC(O)C([O-])=O T4738 [0,0,0,0,1,0|1,0,1]=3 70 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,0,0,0,1,0|1,0,0]=2 71 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,0,0,0,1,0|1,0,0]=2 72 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,0,0,0,1,0|1,0,0]=2 73 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,0,0,0,1,0|1,0,0]=2 74 B6R0.3 NC(CO)C(O)=O T8363 [0,0,0,0,1,0|2,0,0]=3 75 B6R0.3 NC(CS)C(=O)O T8141 [0,0,0,0,1,0|2,0,0]=3 76 B6R0.3 NCC(N)C(O)=O T4755 [0,0,0,0,1,0|2,0,0]=3 77 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,0,0,0,1,0|2,0,0]=3 78 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,0,0,0,1,0|2,0,0]=3 79 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,0,0,0,1,0|2,0,0]=3 80 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,0,0,0,1,0|2,0,0]=3 81 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,0,0,0,1,0|2,0,0]=3 82 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,0,0,0,1,0|2,0,0]=3 83 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,0,0,0,1,0|2,0,0]=3 84 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,0,0,0,1,0|2,0,0]=3 85 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,0,0,0,1,0|2,0,0]=3 86 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,0,0,0,1,0|2,0,0]=3 87 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,0,0,0,1,0|2,0,0]=3 88 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,0,0,0,1,0|1,0,0]=2 89 B6R0.3 OC(=O)C(=O)CBr T5882 [0,0,0,0,1,0|2,0,1]=4 90 B6R0.3 OCC(=O)C(O)=O T19365 [0,0,0,0,1,0|2,0,1]=4 91 B6R0.3 OCC(O)C(O)=O T19289 [0,0,0,0,1,0|2,0,0]=3 92 B8R0.9 COC(C)COC(C)=O T20988 [0,0,0,0,0,1|2,0,0]=3 93 B8R0.9 NC(CCC(O)=O)C=C T0128 [0,0,0,0,0,1|1,0,2]=4 94 B8R0.9 NC(CCC(O)=O)C=C T0128L [0,0,0,0,0,1|1,0,2]=4 95 B8R0.9 NCC(=O)CCC(O)=O T14047 [0,0,0,0,0,1|2,0,1]=4 96 B8R0.9 NCC(=O)CCC(O)=O T1662 [0,0,0,0,0,1|2,0,1]=4 97 B8R0.9 NCC(=O)NCC(O)=O T5286 [0,0,0,0,0,1|2,0,1]=4 98 B5R0.1 C/C=C/C(O)=O T5301 [2,0,0,0,0,0|0,0,2]=4 99 B5R0.1 CC(C)C=NO T4930 [2,0,0,0,0,0|1,0,1]=4 100 B5R0.1 CCCC([O-])=O T1393 [2,0,0,0,0,0|0,0,1]=3 101 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 102 B5R0.1 CN(C)CC=O T19099 [2,0,0,0,0,0|1,0,0]=3 103 B5R0.1 CN(C)CC=O T19100 [2,0,0,0,0,0|1,0,0]=3 104 B5R0.1 CNCC(O)=O T6975 [2,0,0,0,0,0|1,0,0]=3 105 B5R0.1 C[C@@H](CCO)O T9257 [2,0,0,0,0,0|1,0,1]=4 106 B5R0.1 C[C@@H](O)CCO T19538 [2,0,0,0,0,0|1,0,1]=4 107 B5R0.1 NCCC(O)=O T0627 [2,0,0,0,0,0|1,0,0]=3 108 B5R0.1 NCCP(O)=O TN2749 [2,0,0,0,0,0|2,0,0]=4 109 B5R0.1 NCCS(O)=O T5225 [2,0,0,0,0,0|2,0,0]=4 110 B5R0.1 NOCC(O)=O T29033 [2,0,0,0,0,0|2,0,0]=4 111 B5R0.1 NOCC(O)=O T5880 [2,0,0,0,0,0|2,0,0]=4 112 B5R0.3 CC(CCl)CCl T31230 [2,0,0,0,0,0|2,0,0]=4 113 B5R0.3 CCC(C)C=O T5090 [2,0,0,0,0,0|0,0,0]=2 114 B5R0.3 CCC(O)C=C TN6958 [2,0,0,0,0,0|1,0,1]=4 115 B5R0.3 OCC(O)C=O T4918 [2,0,0,0,0,0|2,0,0]=4 116 B5R0.3 OCC(O)CO T4776 [2,0,0,0,0,0|2,0,0]=4 117 B5R0.3 OCC(S)CS T0781 [2,0,0,0,0,0|2,0,0]=4 118 B7R0.10 OC[C@@H](O)[C@@H](O)C=O T19828 [1,1,0,0,0,0|2,0,0]=4 119 B7R0.10 OC[C@H](O)[C@H](O)C=O T20229 [1,1,0,0,0,0|2,0,0]=4 120 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [1,1,0,0,0,0|1,0,0]=3 121 B7R0.9 CC(C)(O)CC(O)=O T0613 [1,1,0,0,0,0|0,0,0]=2 122 B7R0.9 CC(O)CC(C)(C)O T0763 [1,1,0,0,0,0|1,0,1]=4 123 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [1,1,0,0,0,0|1,0,0]=3 124 B7R0.9 C[N+](C)(C)CC([O-])=O T3243 [1,1,0,0,0,0|1,0,1]=4 125 B7R0.16 CC(C)C(=O)C(O)=O T5232 [1,1,0,0,0,0|0,0,1]=3 126 B7R0.16 CC(C)C(O)C(O)=O T5273 [1,1,0,0,0,0|0,0,0]=2 127 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [1,1,0,0,0,0|0,0,0]=2 128 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [1,1,0,0,0,0|0,0,0]=2 129 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [1,1,0,0,0,0|1,0,0]=3 130 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [1,1,0,0,0,0|1,0,0]=3 131 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [1,1,0,0,0,0|1,0,0]=3 132 B7R0.16 NC(C(C)C)C(O)=O T9294 [1,1,0,0,0,0|0,0,0]=2 133 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [1,1,0,0,0,0|1,0,0]=3 134 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [1,1,0,0,0,0|1,0,0]=3 135 B7R0.4 NCCCCC(O)=O T5089 [1,1,0,0,0,0|0,0,0]=2 136 B7R0.4 OC(=O)COCCBr T14786 [1,1,0,0,0,0|1,0,0]=3 137 B7R0.6 CC(=O)CCC(O)=O T5551 [1,1,0,0,0,0|0,0,1]=3 138 B7R0.6 CC(=O)NCC(O)=O T4822 [1,1,0,0,0,0|1,0,1]=4 139 B7R0.6 CC(C)CCC(O)=O T19138 [1,1,0,0,0,0|0,0,0]=2 140 B7R0.6 OC(=O)CCC(O)=O T2719 [1,1,0,0,0,0|1,0,1]=4 141 B7R0.6 OC(=O)CC[N+]([O-])=O T3009 [1,1,0,0,0,0|2,0,0]=4 142 B7R0.8 CP(O)(=O)CCCN T23368 [1,1,0,0,0,0|2,0,0]=4 143 B7R0.8 NCCCP(O)(O)=O T38205 [1,1,0,0,0,0|2,0,0]=4 144 B7R0.8 NCCCS(O)(=O)=O T0883 [1,1,0,0,0,0|2,0,0]=4 145 B7R0.13 CCC(C)(O)C(O)=O T5550 [0,1,0,0,1,0|0,0,0]=2 146 B7R0.13 CC[C@@](C)(N)C(O)=O T20589 [0,1,0,0,1,0|0,0,0]=2 147 B7R0.13 OC(=O)C(Cl)(Cl)CCl T30898 [0,1,0,0,1,0|2,0,0]=4 148 B7R0.13 [2H][C@@](N)(CF)C(O)=O T31813 [0,1,0,0,1,0|2,0,0]=4 149 B7R0.15 CCC(CC)C(O)=O T8027 [0,1,0,0,1,0|0,0,0]=2 150 B9R0.7 CC(CCC(O)=O)C(O)=O T5063 [0,1,0,0,0,1|1,0,1]=4 151 B9R0.7 CC(CCC(O)=O)C(O)=O T5260 [0,1,0,0,0,1|1,0,1]=4 152 B9R0.7 CC(S)C(=O)NCC(O)=O T1630 [0,1,0,0,0,1|1,0,1]=4 153 B9R0.27 OCC([C@H]([C@@H](CO)O)O)=O T35211 [0,2,0,0,0,0|2,0,0]=4 154 B9R0.27 OC[C@H](O)[C@H](O)C(=O)CO T34324 [0,2,0,0,0,0|2,0,0]=4 155 B9R0.27 OC[C@H]([C@@H](C(CO)=O)O)O TQ0190 [0,2,0,0,0,0|2,0,0]=4 156 B9R0.29 CCC(C)C(CC)C(N)=O T17215 [0,2,0,0,0,0|1,0,0]=3 157 B9R0.79 CC(O)[C@H](C)[C@H](N)C(O)=O T7448 [0,2,0,0,0,0|0,0,0]=2 158 B9R0.79 CC(O)[C@H](C)[C@H](N)C(O)=O TN6405 [0,2,0,0,0,0|0,0,0]=2 159 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(O)=O T2P2919 [0,2,0,0,0,0|0,0,0]=2 160 B9R0.4 NCCC[C@@H](N)CC(O)=O T29260 [0,2,0,0,0,0|1,0,0]=3 161 B9R0.53 CC(CC(O)=O)CC(O)=O T4766 [0,2,0,0,0,0|0,0,1]=3 162 B9R0.53 OC(CC(O)=O)CC(O)=O TQ0024 [0,2,0,0,0,0|1,0,1]=4 163 B9R0.58 CC(O)(CCO)CC(O)=O T19427 [0,2,0,0,0,0|0,0,0]=2 164 B9R0.58 C[C@](O)(CCO)CC(O)=O T32825 [0,2,0,0,0,0|0,0,0]=2 165 B9R0.58 O=C(O)CC(C)(O)CCO T19426 [0,2,0,0,0,0|0,0,0]=2 166 B9R0.39 CN[C@H](CC(=O)O)C(=O)O T6608 [0,2,0,0,0,0|1,0,1]=4 167 B9R0.63 CCC(C)(CC)OC(N)=O T31620 [0,2,0,0,0,0|2,0,0]=4 168 B9R0.11 CC(C)(CC(O)=O)C(O)=O T19092 [0,2,0,0,0,0|1,0,1]=4 169 B7R1.2 OC1CCC(=O)N1 TN3117 [1,0,0,1,0,0|2,0,0]=4 170 B7R1.3 CC1CCOCO1 T21291 [1,0,0,1,0,0|1,0,1]=4 171 B7R1.18 OC(=O)C1CCN1 T8100 [1,0,0,1,0,0|1,0,0]=3 172 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [1,0,0,1,0,0|1,0,0]=3 173 B7R1.19 NC1(CC1)C(O)=O T4752 [0,0,0,1,1,0|1,0,0]=3 174 B9R1.35 C(=O)([C@H]1NC(=O)CC1)O T0507 [0,0,0,1,0,1|1,0,1]=4 175 B9R1.35 O=C(O)C1CCC(N1)=O T9371 [0,0,0,1,0,1|1,0,1]=4 176 B9R1.35 OC(=O)[C@@H]1CCC(=O)N1 T31268 [0,0,0,1,0,1|1,0,1]=4 177 B9R1.35 OC(=O)[C@H]1CCC(=O)N1 T4814 [0,0,0,1,0,1|1,0,1]=4 178 B9R1.35 OC1CCC(=C1)C(O)=O T24146 [0,0,0,1,0,1|1,0,1]=4 179 B9R1.35 O[C@@H]1CN[C@@H](C1)C(O)=O T37512 [0,0,0,1,0,1|2,0,0]=4 180 B9R1.35 O[C@H]1CN[C@@H](C1)C(O)=O T2A2476 [0,0,0,1,0,1|2,0,0]=4 181 B9R1.35 O[C@H]1CN[C@H](C1)C(O)=O T4712 [0,0,0,1,0,1|2,0,0]=4 182 B9R1.3 OC1CCNC(=O)C1Cl TMA0098 [0,1,0,1,0,0|2,0,0]=4 183 B9R1.37 CC1OC(=O)C(O)=C1C TN7031 [0,1,0,1,0,0|0,0,2]=4 184 B9R1.41 CN1CCC[C@H]1C(O)=O T40569 [0,1,0,1,0,0|1,0,0]=3 185 B9R1.41 NC1CCCC1C(O)=O T27023 [0,1,0,1,0,0|1,0,0]=3 186 B9R1.66 CC1(O)CCOC(=O)C1 T1353 [0,1,0,1,0,0|0,0,0]=2 187 B9R2.39 O=C1CC2CCC1C2 TN4667 [0,0,0,2,0,0|1,0,0]=3 188 B5R0.5 CC(=O)C(O)=O T4804 [1,0,0,0,1,0|1,0,1]=4 189 B5R0.5 CC(O)C(O)=O TN6945 [1,0,0,0,1,0|1,0,0]=3 190 B5R0.5 CC(O)C([O-])=O T20574 [1,0,0,0,1,0|1,0,1]=4 191 B5R0.5 CC(O)C([O-])=O T32809 [1,0,0,0,1,0|1,0,1]=4 192 B5R0.5 CC(O)C([O-])=O T5220 [1,0,0,0,1,0|1,0,1]=4 193 B5R0.5 CN(C)C(C)=O T19439 [1,0,0,0,1,0|2,0,0]=4 194 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,0,0,0,1,0|1,0,0]=3 195 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,0,0,0,1,0|1,0,0]=3 196 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,0,0,0,1,0|1,0,0]=3 197 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,0,0,0,1,0|1,0,0]=3 198 B5R0.5 C[C@H](O)C(O)=O T4845 [1,0,0,0,1,0|1,0,0]=3 199 B5R0.5 C[C@H](O)C([O-])=O T4103 [1,0,0,0,1,0|1,0,1]=4 200 B5R0.5 O=C(O)[C@H](C)N T34103 [1,0,0,0,1,0|1,0,0]=3 201 B5R0.5 OC(=O)C(Cl)Br T9288 [1,0,0,0,1,0|2,0,0]=4