0 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,0,0,0,0,0|0,0,0]=0 1 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,0,0,0,0,0|0,0,0]=0 2 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.3 CC(CN)C(O)=O T4887 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.3 CC(CO)C(O)=O T19619 [0,0,0,0,0,0|1,0,2]=3 5 B6R0.3 CC(CO)C([O-])=O T29401 [0,0,0,0,0,0|1,0,3]=4 6 B6R0.3 CCC(=O)C(O)=O T5060 [0,0,0,0,0,0|1,0,1]=2 7 B6R0.3 CCC(N)C(O)=O TN6936 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.3 CCC(O)C([O-])=O T4738 [0,0,0,0,0,0|1,0,3]=4 9 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,0,0,0,0,0|1,0,2]=3 10 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,0,0,0,0,0|1,0,2]=3 11 B6R0.3 CN(N=O)C(N)=O T4169 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,0,0,0,0,0|1,0,2]=3 13 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,0,0,0,0,0|1,0,2]=3 14 B6R0.3 NC(CO)C(O)=O T8363 [0,0,0,0,0,0|2,0,2]=4 15 B6R0.3 NC(CS)C(=O)O T8141 [0,0,0,0,0,0|2,0,2]=4 16 B6R0.3 NCC(N)C(O)=O T4755 [0,0,0,0,0,0|2,0,2]=4 17 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,0,0,0,0,0|2,0,2]=4 18 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,0,0,0,0,0|2,0,2]=4 19 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,0,0,0,0,0|2,0,2]=4 20 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,0,0,0,0,0|2,0,2]=4 21 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,0,0,0,0,0|2,0,2]=4 22 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,0,0,0,0,0|2,0,2]=4 23 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,0,0,0,0,0|2,0,2]=4 24 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,0,0,0,0,0|2,0,2]=4 25 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,0,0,0,0,0|2,0,2]=4 26 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,0,0,0,0,0|2,0,2]=4 27 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,0,0,0,0,0|2,0,2]=4 28 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,0,0,0,0,0|1,0,2]=3 29 B6R0.3 OC(=O)C(=O)CBr T5882 [0,0,0,0,0,0|2,0,1]=3 30 B6R0.3 OCC(=O)C(O)=O T19365 [0,0,0,0,0,0|2,0,1]=3 31 B6R0.3 OCC(O)C(O)=O T19289 [0,0,0,0,0,0|2,0,2]=4 32 B5R0.1 C/C=C/C(O)=O T5301 [1,0,0,0,0,0|0,0,0]=1 33 B5R0.1 CCCC([O-])=O T1393 [1,0,0,0,0,0|0,0,3]=4 34 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.1 CNCC(O)=O T6975 [1,0,0,0,0,0|1,0,1]=3 36 B5R0.1 ClC(Cl)=CC=C T31434 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.1 NCCC(O)=O T0627 [1,0,0,0,0,0|1,0,2]=4 38 B5R0.1 NOCC(O)=O T29033 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.1 NOCC(O)=O T5880 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [1,0,0,0,0,0|1,0,1]=3 41 B5R0.3 C=CC(=O)C=C T31538 [1,0,0,0,0,0|2,0,1]=4 42 B5R0.3 CCC(C)C=O T5090 [1,0,0,0,0,0|0,0,2]=3 43 B5R0.5 CC(=C)C(N)=O TN7113 [1,0,0,0,0,0|1,0,0]=2 44 B5R0.5 CC(=O)C(O)=O T4804 [1,0,0,0,0,0|1,0,0]=2 45 B5R0.5 CC(=O)C([O-])=O T7717 [1,0,0,0,0,0|1,0,1]=3 46 B5R0.5 CC(O)C(O)=O TN6945 [1,0,0,0,0,0|1,0,1]=3 47 B5R0.5 CC(O)C([O-])=O T20574 [1,0,0,0,0,0|1,0,2]=4 48 B5R0.5 CC(O)C([O-])=O T32809 [1,0,0,0,0,0|1,0,2]=4 49 B5R0.5 CC(O)C([O-])=O T5220 [1,0,0,0,0,0|1,0,2]=4 50 B5R0.5 CN(C)C(C)=O T19439 [1,0,0,0,0,0|2,0,0]=3 51 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,0,0,0,0,0|1,0,1]=3 52 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,0,0,0,0,0|1,0,1]=3 53 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,0,0,0,0,0|1,0,1]=3 54 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,0,0,0,0,0|1,0,1]=3 55 B5R0.5 C[C@H](O)C(O)=O T4845 [1,0,0,0,0,0|1,0,1]=3 56 B5R0.5 C[C@H](O)C([O-])=O T4103 [1,0,0,0,0,0|1,0,2]=4 57 B5R0.5 NC(=O)C([O-])=O T19831 [1,0,0,0,0,0|2,0,1]=4 58 B5R0.5 O=C(O)[C@H](C)N T34103 [1,0,0,0,0,0|1,0,1]=3 59 B5R0.5 OC(=O)C(Cl)Br T9288 [1,0,0,0,0,0|2,0,1]=4 60 B5R0.5 OC(=O)C(O)=O T2O2680 [1,0,0,0,0,0|2,0,0]=3 61 B5R0.5 OC(=O)C(O)=O T5064 [1,0,0,0,0,0|2,0,0]=3 62 B7R0.5 CC(CC=C)C(O)=O T8058 [0,1,0,0,0,0|0,0,2]=3 63 B7R0.5 CC/C=C(\C)C(O)=O T8052 [0,1,0,0,0,0|0,0,0]=1 64 B7R0.5 CCCC(=O)C(O)=O T13484 [0,1,0,0,0,0|1,0,1]=3 65 B7R0.5 CCCC(C)C(O)=O T5685 [0,1,0,0,0,0|0,0,2]=3 66 B7R0.5 CCCC(N)C(O)=O T11054 [0,1,0,0,0,0|1,0,2]=4 67 B7R0.5 CCC[C@H](N)C(O)=O T4788 [0,1,0,0,0,0|1,0,2]=4 68 B7R0.5 CCOC(=O)C(C)=O T8030 [0,1,0,0,0,0|2,0,1]=4 69 B7R0.5 CSC[C@H](N)C(O)=O T8072 [0,1,0,0,0,0|1,0,2]=4 70 B7R0.5 C[Se]C[C@H](N)C(O)=O T7727 [0,1,0,0,0,0|1,0,2]=4 71 B7R0.5 NC(CC=C)C(O)=O T25052 [0,1,0,0,0,0|1,0,2]=4 72 B7R0.5 NC(CCS)C(O)=O T4863 [0,1,0,0,0,0|1,0,2]=4 73 B7R0.5 NCC[C@H](N)C(O)=O T7595 [0,1,0,0,0,0|1,0,2]=4 74 B7R0.5 N[C@@H](CC=C)C(O)=O T37190 [0,1,0,0,0,0|1,0,2]=4 75 B7R0.5 N[C@@H](CCO)C(O)=O T4757 [0,1,0,0,0,0|1,0,2]=4 76 B7R0.5 N[C@@H](CCS)C(O)=O T19392 [0,1,0,0,0,0|1,0,2]=4 77 B7R0.5 N[C@@H](CNC)C(O)=O T22911 [0,1,0,0,0,0|1,0,2]=4 78 B7R0.10 C/C(=N\O)/C(/C)=N/O T20408 [0,1,0,0,0,0|3,0,0]=4 79 B7R0.10 COC(=O)C(=C)C#N T24442 [0,1,0,0,0,0|1,0,2]=4 80 B7R0.10 [Li]OC(=O)C(=O)CO T19364 [0,1,0,0,0,0|2,0,1]=4 81 B7R0.13 CCC(C)(O)C(O)=O T5550 [0,1,0,0,0,0|0,0,2]=3 82 B7R0.13 CC[C@@](C)(N)C(O)=O T20589 [0,1,0,0,0,0|0,0,2]=3 83 B7R0.15 CCC(CC)C(O)=O T8027 [0,1,0,0,0,0|0,0,2]=3 84 B7R0.16 CC(C(O)=O)C(O)=O T4817 [0,1,0,0,0,0|1,0,1]=3 85 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,1,0,0,0,0|1,0,1]=3 86 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,1,0,0,0,0|1,0,2]=4 87 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,1,0,0,0,0|1,0,2]=4 88 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,1,0,0,0,0|1,0,2]=4 89 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [0,1,0,0,0,0|1,0,2]=4 90 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [0,1,0,0,0,0|1,0,2]=4 91 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [0,1,0,0,0,0|1,0,2]=4 92 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,1,0,0,0,0|1,0,2]=4 93 B7R0.16 NC(C(O)=O)C(O)=O T5244 [0,1,0,0,0,0|2,0,1]=4 94 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [0,1,0,0,0,0|1,0,2]=4 95 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [0,1,0,0,0,0|1,0,2]=4 96 B7R0.16 OC(=O)C(=O)C(O)=O T25792 [0,1,0,0,0,0|2,0,0]=3 97 B7R1.4 C=C1CCOC1=O T5320 [0,0,0,1,0,0|0,0,2]=3 98 B7R1.4 CC1OCCC1=O T8050 [0,0,0,1,0,0|2,0,1]=4 99 B7R1.4 CN1CCCC1=O T5851 [0,0,0,1,0,0|2,0,1]=4 100 B7R1.15 [O-]c1cc(=O)c1=O T13777 [0,0,0,1,0,0|3,0,0]=4 101 B7R1.18 OC(=O)C1CCN1 T8100 [0,0,0,1,0,0|1,0,1]=3 102 B7R1.18 OC(=O)[C@@H]1CCN1 TN6928 [0,0,0,1,0,0|1,0,1]=3 103 B7R1.19 NC1(CC1)C(O)=O T4752 [0,0,0,1,0,0|1,0,2]=4 104 B7R0.2 CCC(C)CC(O)=O T19122 [0,0,0,0,0,1|0,0,2]=3 105 B7R0.2 CCC(O)CC(O)=O T19121 [0,0,0,0,0,1|1,0,2]=4 106 B7R0.2 COC(=O)CC(C)=O T4851 [0,0,0,0,0,1|3,0,0]=4 107 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|1,0,0]=3 108 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 109 B4R0.1 CC(N)C=O T29820 [2,0,0,0,0,0|1,0,1]=4 110 B4R0.1 COC(C)=N T24458 [2,0,0,0,0,0|2,0,0]=4 111 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|2,0,0]=4 112 B4R0.1 NCC(O)=O T2O2728 [2,0,0,0,0,0|1,0,1]=4 113 B4R0.1 OC(=O)C=O T16356 [2,0,0,0,0,0|1,0,0]=3 114 B4R0.1 OC(=O)C=O T4843 [2,0,0,0,0,0|1,0,0]=3 115 B4R0.1 OCC(O)=O T5985 [2,0,0,0,0,0|1,0,1]=4 116 B6R0.2 CC(=O)CC([O-])=O T13528 [1,1,0,0,0,0|0,0,2]=4 117 B6R0.2 CC(=O)CC([O-])=O T4854 [1,1,0,0,0,0|0,0,2]=4 118 B6R0.2 CC(C)=CC(O)=O T5305 [1,1,0,0,0,0|0,0,0]=2 119 B6R0.2 CC(C)CC(O)=O T5609 [1,1,0,0,0,0|0,0,2]=4 120 B6R0.2 CC(CC(O)=O)N TN6756 [1,1,0,0,0,0|0,0,2]=4 121 B6R0.2 CC(O)CC(O)=O T4947 [1,1,0,0,0,0|0,0,2]=4 122 B6R0.2 CN(C)CC(O)=O T4120 [1,1,0,0,0,0|1,0,1]=4 123 B6R0.2 C[C@@H](O)CC(O)=O T5248 [1,1,0,0,0,0|0,0,2]=4 124 B6R0.2 C[C@H](O)CC(O)=O T13979 [1,1,0,0,0,0|0,0,2]=4 125 B6R0.2 OC(=O)CC(O)=O T5291 [1,1,0,0,0,0|1,0,1]=4 126 B6R0.4 CCOCC(O)=O T37501 [1,1,0,0,0,0|0,0,2]=4 127 B6R0.4 COCCC(O)=O T20899 [1,1,0,0,0,0|0,0,2]=4 128 B6R0.4 CSCCC(O)=O T5285 [1,1,0,0,0,0|0,0,2]=4 129 B6R0.4 NC/C=C/C(O)=O T23414 [1,1,0,0,0,0|0,0,0]=2 130 B6R0.4 NCCCC(O)=O T0508 [1,1,0,0,0,0|0,0,2]=4 131 B6R0.4 OC(=O)CCC=C T8032 [1,1,0,0,0,0|0,0,2]=4 132 B6R0.4 OC(=O)CNC=O T4741 [1,1,0,0,0,0|1,0,1]=4 133 B6R0.4 OC/C=C/C(O)=O T23473 [1,1,0,0,0,0|0,0,0]=2 134 B6R0.9 CCN(CC)C=O T20367 [1,1,0,0,0,0|1,0,1]=4 135 B6R0.7 CC(C)(N)C(O)=O T4831 [1,1,0,0,0,0|0,0,1]=3 136 B6R0.7 CC(C)(O)C(O)=O T4787 [1,1,0,0,0,0|0,0,1]=3 137 B6R0.7 CC(Cl)(Cl)C(O)=O T31194 [1,1,0,0,0,0|1,0,1]=4 138 B8R0.2 C(=O)([C@@H](N)[C@H](CC)C)O T0063 [0,1,0,0,0,1|0,0,2]=4 139 B8R0.2 CCC(C)C(=O)C(O)=O T8264 [0,1,0,0,0,1|0,0,2]=4 140 B8R0.2 CC[C@@H](C)[C@H](C(O)=O)N T9143 [0,1,0,0,0,1|0,0,2]=4 141 B8R0.2 CC[C@@H](C)[C@H](N)C(O)=O T5219 [0,1,0,0,0,1|0,0,2]=4 142 B8R0.2 CC[C@H](C)[C@H](N)C(O)=O T30575 [0,1,0,0,0,1|0,0,2]=4 143 B8R0.5 CCOC(=O)CC(O)=O T4773 [0,1,0,0,0,1|1,0,1]=4 144 B8R0.19 COC(=O)CC(=O)OC T5695 [0,1,0,0,0,1|2,0,0]=4 145 B8R0.23 C/C(=C/C(O)=O)C(O)=O T4525 [0,1,0,0,0,1|1,0,0]=3 146 B8R0.23 CC(=CC(=O)O)C(=O)O T20880 [0,1,0,0,0,1|1,0,0]=3 147 B8R0.23 CC(CC(O)=O)C(O)=O T5231 [0,1,0,0,0,1|1,0,1]=4 148 B8R0.23 CN(CC(O)=O)C(N)=N T22300 [0,1,0,0,0,1|2,0,0]=4 149 B8R0.23 CN(CC(O)=O)C(N)=N T4883 [0,1,0,0,0,1|2,0,0]=4 150 B8R0.23 OC(=O)CC(=C)C(O)=O T4837 [0,1,0,0,0,1|1,0,1]=4 151 B8R0.23 OC(=O)CC(=O)C(O)=O T4862 [0,1,0,0,0,1|2,0,0]=4 152 B8R0.8 CCCCC(C)C(O)=O T8080 [0,2,0,0,0,0|0,0,2]=4 153 B8R0.37 CC(C)(C(O)=O)C(O)=O T19284 [0,2,0,0,0,0|1,0,1]=4 154 B8R0.18 CCC(C(O)=O)C(O)=O T5279 [0,2,0,0,0,0|1,0,1]=4 155 B8R1.4 Cc1cccc(O)c1 T33229 [0,0,0,1,0,1|1,0,1]=4 156 B8R1.18 C=C1CC(=O)OC1=O T5321 [0,0,0,1,0,1|1,0,1]=4 157 B8R1.18 CC1=CC(=O)OC1=O TN6957 [0,0,0,1,0,1|1,0,0]=3 158 B8R1.5 Cc1ncccc1O T5901 [0,1,0,1,0,0|1,0,1]=4 159 B8R1.7 C1[C@@H](NCS1)C(=O)O T21115 [0,1,0,1,0,0|1,0,1]=4 160 B8R1.7 OC(=O)C1CSCN1 T0221 [0,1,0,1,0,0|1,0,1]=4 161 B8R1.7 OC(=O)[C@@H]1CCCN1 T2O2683 [0,1,0,1,0,0|0,0,2]=4 162 B8R1.7 OC(=O)[C@@H]1CSCN1 T4292 [0,1,0,1,0,0|1,0,1]=4 163 B8R1.7 OC(=O)[C@H]1CCCN1 T5302 [0,1,0,1,0,0|0,0,2]=4 164 B8R1.7 OC(=O)c1cc[nH]n1 T7842 [0,1,0,1,0,0|1,0,1]=4 165 B8R1.7 OC(=O)c1ccc[nH]1 T4716 [0,1,0,1,0,0|0,0,2]=4 166 B8R1.7 OC(=O)c1ccco1 T5544 [0,1,0,1,0,0|0,0,2]=4 167 B8R1.7 OC(=O)c1ccoc1 T5277 [0,1,0,1,0,0|0,0,2]=4 168 B8R1.7 OC(=O)c1cnsc1 T4675 [0,1,0,1,0,0|1,0,1]=4 169 B8R1.7 OC(=O)c1nc[nH]n1 T1371 [0,1,0,1,0,0|2,0,0]=4 170 B8R1.7 OC([C@H]1NCCC1)=O TN1593 [0,1,0,1,0,0|0,0,2]=4 171 B8R1.78 NC1(CCC1)C(O)=O T22542 [0,1,0,1,0,0|0,0,2]=4 172 B8R1.63 COC1(CC1)C(O)=O T9437 [0,1,0,1,0,0|0,0,2]=4 173 B8R0.9 COC(=O)/C=C/C(O)=O T12095 [0,0,0,0,0,2|2,0,0]=4