0 B5R0.5 CC(=C)C(N)=O TN7113 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.5 CC(=O)C(O)=O T4804 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.5 CC(=O)C([O-])=O T7717 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.5 CC(O)C(C)O T19094 [0,0,0,0,0,0|0,0,4]=4 4 B5R0.5 CC(O)C(O)=O TN6945 [0,0,0,0,0,0|1,0,2]=3 5 B5R0.5 CC(O)C([O-])=O T20574 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.5 CC(O)C([O-])=O T32809 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.5 CC(O)C([O-])=O T5220 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.5 CN(C)C(C)=O T19439 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,0,0,0,0,0|1,0,2]=3 11 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,0,0,0,0,0|0,0,4]=4 12 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.5 C[C@H](O)C(O)=O T4845 [0,0,0,0,0,0|1,0,2]=3 15 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,0,0,0,0,0|1,0,2]=3 16 B5R0.5 NC(=O)C([O-])=O T19831 [0,0,0,0,0,0|2,0,0]=2 17 B5R0.5 O=C(O)[C@H](C)N T34103 [0,0,0,0,0,0|2,0,1]=3 18 B5R0.5 OC(=O)C(Cl)Br T9288 [0,0,0,0,0,0|3,0,1]=4 19 B5R0.5 OC(=O)C(O)=O T2O2680 [0,0,0,0,0,0|2,0,0]=2 20 B5R0.5 OC(=O)C(O)=O T5064 [0,0,0,0,0,0|2,0,0]=2 21 B5R0.5 [O-]C(=O)C(Cl)Cl T3604 [0,0,0,0,0,0|3,0,1]=4 22 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|0,0,0]=1 23 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 CC(N)C=O T29820 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 CNC(N)=N T4904 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 CNC([S-])=S T20178 [1,0,0,0,0,0|2,1,0]=4 27 B4R0.1 COC(C)=N T24458 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 CSC(N)=N T22419 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.1 N(C(N)=N)C T21215 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.1 NC(=O)CI T8897 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 NC(=O)NO T0676 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 NCC(O)=O T2O2728 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 NCC([O-])=O T4505 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 NCC([O-])=O T4512 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.1 NNC(N)=O T1732 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.1 OC(=O)C=O T16356 [1,0,0,0,0,0|1,0,0]=2 39 B4R0.1 OC(=O)C=O T4843 [1,0,0,0,0,0|1,0,0]=2 40 B4R0.1 OCC(O)=O T5985 [1,0,0,0,0,0|1,0,2]=4 41 B4R0.1 [O-]C(=O)CS T8530 [1,0,0,0,0,0|1,1,1]=4 42 B4R0.1 [O-]CC([O-])=O T2410 [1,0,0,0,0,0|1,0,2]=4 43 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,1,0,0,0,0|0,0,1]=2 46 B6R0.3 CC(CN)C(O)=O T4887 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.3 CC(CO)C(O)=O T19619 [0,1,0,0,0,0|1,0,2]=4 48 B6R0.3 CC(CO)C([O-])=O T29401 [0,1,0,0,0,0|1,0,2]=4 49 B6R0.3 CCC(=O)C(O)=O T5060 [0,1,0,0,0,0|1,0,0]=2 50 B6R0.3 CCC(N)C(O)=O TN6936 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.3 CCC(O)C([O-])=O T4738 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.3 CN(N=O)C(N)=O T4169 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.3 C[C@@H](CN)C(O)=O T7357 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.3 C[C@@H](CN)C(O)=O T7401 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.3 NC(CO)C(O)=O T8363 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.3 NCC(N)C(O)=O T4755 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.3 NC[C@H](N)C(O)=O T5978 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.3 NC[C@H](N)C(O)=O T7335 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 N[C@@H](CCl)C(O)=O T6987 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.3 N[C@@H](CO)C(O)=O T2O2730 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.3 N[C@@H](CO)[13C](O)=O T32902 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.3 N[C@@H](CS)C(O)=O T1547L [0,1,0,0,0,0|2,0,1]=4 66 B6R0.3 N[C@@H](CS)C(O)=O T2O2721 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 N[C@@H](CS)C(O)=O TN5283 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.3 N[C@@H](C[SeH])C(O)=O T9427 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.3 N[C@H](CO)C(O)=O T8394 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.3 N[C@H](CS)C(O)=O T10933 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.3 O=C(O)[C@H](C)CO T19617 [0,1,0,0,0,0|1,0,2]=4 72 B6R0.3 OC(=O)C(=O)CBr T5882 [0,1,0,0,0,0|1,0,0]=2 73 B6R0.3 OCC(=O)C(O)=O T19365 [0,1,0,0,0,0|1,0,0]=2 74 B6R0.3 OCC(O)C(O)=O T19289 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.7 CC(C)(N)C(O)=O T4831 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.7 CC(C)(O)C(O)=O T4787 [0,1,0,0,0,0|1,0,2]=4 77 B6R0.7 CC(Cl)(Cl)C(O)=O T31194 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.7 [O-]C(=O)P([O-])([O-])=O T0220 [0,1,0,0,0,0|3,0,0]=4 79 B6R1.11 NC(=O)C1CO1 T31954 [0,0,0,1,0,0|1,0,2]=4 80 B6R0.2 CC(=O)CC([O-])=O T13528 [0,0,0,0,0,1|1,0,0]=2 81 B6R0.2 CC(=O)CC([O-])=O T4854 [0,0,0,0,0,1|1,0,0]=2 82 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,0,0,0,1|2,0,0]=3 83 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,0,1|2,0,1]=4 84 B6R0.2 CC(C)CC(O)=O T5609 [0,0,0,0,0,1|2,0,1]=4 85 B6R0.2 CC(CC(O)=O)N TN6756 [0,0,0,0,0,1|2,0,1]=4 86 B6R0.2 CC(O)CC(O)=O T4947 [0,0,0,0,0,1|1,0,2]=4 87 B6R0.2 CN(C)CC(O)=O T4120 [0,0,0,0,0,1|3,0,0]=4 88 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,0,0,0,0,1|1,0,2]=4 89 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,0,0,0,0,1|1,0,2]=4 90 B6R0.2 OC(=O)CC(O)=O T5291 [0,0,0,0,0,1|2,0,0]=3 91 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [0,0,0,0,0,1|2,0,0]=3 92 B3R0.2 CC(N)=S T35367 [2,0,0,0,0,0|1,1,0]=4 93 B3R0.2 CC([O-])=O T23377 [2,0,0,0,0,0|0,0,1]=3 94 B3R0.2 CC([O-])=O T35375 [2,0,0,0,0,0|0,0,1]=3 95 B3R0.2 CC([O-])=O T8129 [2,0,0,0,0,0|0,0,1]=3 96 B3R0.2 CC([O-])C T19372 [2,0,0,0,0,0|0,0,2]=4 97 B3R0.2 CC([S-])=O T22402 [2,0,0,0,0,0|0,1,0]=3 98 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|2,0,0]=4 99 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 100 B3R0.2 NC(N)=O T20188 [2,0,0,0,0,0|2,0,0]=4 101 B5R0.1 C/C=C/C(O)=O T5301 [1,1,0,0,0,0|1,0,0]=3 102 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|1,0,0]=3 103 B5R0.1 CCCC([O-])=O T1393 [1,1,0,0,0,0|1,0,1]=4 104 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,1]=4 105 B5R0.1 CN(C)CC=O T19099 [1,1,0,0,0,0|2,0,0]=4 106 B5R0.1 CN(C)CC=O T19100 [1,1,0,0,0,0|2,0,0]=4 107 B5R0.1 CNCC(O)=O T6975 [1,1,0,0,0,0|1,0,1]=4 108 B5R0.1 NCCC(O)=O T0627 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.3 C=CC(=O)C=C T31538 [1,1,0,0,0,0|0,0,2]=4 111 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,2]=4 112 B5R0.3 CNC(=S)NC T40615 [1,1,0,0,0,0|1,1,0]=4 113 B5R0.3 OCC(O)C=O T4918 [1,1,0,0,0,0|0,0,2]=4 114 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,1|0,0,0]=2 115 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,1,0,0,0,1|1,0,1]=4 116 B7R0.9 CC(=O)OP([O-])([O-])=O T5213 [0,1,0,0,0,1|2,0,0]=4 117 B7R0.16 CC(C(O)=O)C(O)=O T4817 [0,1,0,0,0,1|2,0,0]=4 118 B7R0.16 NC(C(O)=O)C(O)=O T5244 [0,1,0,0,0,1|2,0,0]=4 119 B7R0.16 OC(=O)C(=O)C(O)=O T25792 [0,1,0,0,0,1|2,0,0]=4 120 B7R0.5 CC/C=C(\C)C(O)=O T8052 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.5 CCCC(=O)C(O)=O T13484 [0,2,0,0,0,0|1,0,0]=3 122 B7R0.5 CCOC(=O)C(C)=O T8030 [0,2,0,0,0,0|0,0,0]=2 123 B7R0.10 C/C(=N\O)/C(/C)=N/O T20408 [0,2,0,0,0,0|0,0,2]=4 124 B7R0.10 CCC(O)C(=O)CC T20376 [0,2,0,0,0,0|0,0,2]=4 125 B7R0.10 COC(=O)C(=C)C#N T24442 [0,2,0,0,0,0|1,0,1]=4 126 B7R0.10 [C@@H](C(=O)OC)(CS)N T1547 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.10 [Li]OC(=O)C(=O)CO T19364 [0,2,0,0,0,0|1,0,0]=3 128 B7R1.2 CC1=CCC(=O)O1 T7995 [0,0,0,1,0,1|1,0,0]=3 129 B7R1.2 O=C1CCC(=O)O1 T18723 [0,0,0,1,0,1|0,0,0]=2 130 B7R1.2 O=C1NC(=O)C=C1 T4820 [0,0,0,1,0,1|0,0,2]=4 131 B7R1.2 OC1CCC(=O)N1 TN3117 [0,0,0,1,0,1|0,0,2]=4 132 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|1,0,0]=3 133 B7R1.4 CC1OCCC1=O T8050 [0,1,0,1,0,0|0,0,2]=4 134 B7R1.4 CN1CCCC1=O T5851 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,1]=4 137 B7R1.15 [O-]c1cc(=O)c1=O T13777 [0,1,0,1,0,0|0,0,2]=4 138 B7R0.6 CC(=O)CCC(O)=O T5551 [0,0,0,0,0,2|1,0,0]=3 139 B7R0.6 CC(=O)NCC(O)=O T4822 [0,0,0,0,0,2|1,0,0]=3 140 B7R0.6 NC(=O)/C=C\C(O)=O T4905 [0,0,0,0,0,2|2,0,0]=4 141 B7R0.6 NC(=O)C#CC(N)=O T23872 [0,0,0,0,0,2|2,0,0]=4 142 B7R0.6 OC(=O)/C=C/C(O)=O T2769 [0,0,0,0,0,2|2,0,0]=4 143 B7R0.6 OC(=O)/C=C/C(O)=O T3763 [0,0,0,0,0,2|2,0,0]=4 144 B7R0.6 OC(=O)/C=C\C(O)=O T4913 [0,0,0,0,0,2|2,0,0]=4 145 B7R0.6 OC(=O)CCC(O)=O T2719 [0,0,0,0,0,2|2,0,0]=4 146 B7R0.6 [O-]C(=O)/C=C/C([O-])=O T0001 [0,0,0,0,0,2|2,0,0]=4 147 B7R0.6 [O-]C(=O)CCC([O-])=O T8073 [0,0,0,0,0,2|2,0,0]=4