0 B6R0.2 CC(=O)CC([O-])=O T13528 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.2 CC(=O)CC([O-])=O T4854 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.2 CC(C)=CC(O)=O T5305 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.2 CC(C)CC(N)=O T0361 [0,0,0,0,0,0|1,0,0]=1 4 B6R0.2 CC(C)CC(O)=O T5609 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.2 CC(C)OC([S-])=S T20111 [0,0,0,0,0,0|3,1,0]=4 6 B6R0.2 CC(C)SC(N)=N T23300 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.2 CC(CC(O)=O)N TN6756 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.2 CC(O)CC(O)=O T4947 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.2 CN(C)CC(O)=O T4120 [0,0,0,0,0,0|1,0,0]=1 10 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.2 OC(=O)CC(O)=O T5291 [0,0,0,0,0,0|4,0,0]=4 13 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.1 C/C=C/C(O)=O T5301 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CCCC([O-])=O T1393 [1,0,0,0,0,0|2,0,0]=3 16 B5R0.1 CCOC(N)=O T0051 [1,0,0,0,0,0|2,0,0]=3 17 B5R0.1 CCSC(N)=N T22761 [1,0,0,0,0,0|3,0,0]=4 18 B5R0.1 CN(C)CC=O T19099 [1,0,0,0,0,0|0,0,0]=1 19 B5R0.1 CN(C)CC=O T19100 [1,0,0,0,0,0|0,0,0]=1 20 B5R0.1 CNCC(O)=O T6975 [1,0,0,0,0,0|1,0,0]=2 21 B5R0.1 NC(=O)CC#N T20453 [1,0,0,0,0,0|2,0,0]=3 22 B5R0.1 NCCC(O)=O T0627 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 NOCC(O)=O T29033 [1,0,0,0,0,0|3,0,0]=4 24 B5R0.1 NOCC(O)=O T5880 [1,0,0,0,0,0|3,0,0]=4 25 B7R0.2 CC(C)C[C@H](N)C=O T25675 [0,1,0,0,0,0|1,0,1]=3 26 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,1,0,0,0,0|1,0,2]=4 27 B7R0.2 CCC(C)CC(O)=O T19122 [0,1,0,0,0,0|2,0,0]=3 28 B7R0.2 CCC(O)CC(O)=O T19121 [0,1,0,0,0,0|3,0,0]=4 29 B7R0.2 COC(=O)CC(C)=O T4851 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.2 NCC(O)CC(O)=O T0028 [0,1,0,0,0,0|3,0,0]=4 31 B7R0.2 NC[C@@H](O)CC(O)=O T21409 [0,1,0,0,0,0|3,0,0]=4 32 B7R0.2 OC[C@@H](O)CC(O)=O T13978 [0,1,0,0,0,0|3,0,0]=4 33 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,1,0,0,0,0|2,0,0]=3 34 B7R0.9 CC(C)(O)CC(O)=O T0613 [0,1,0,0,0,0|2,0,0]=3 35 B7R0.9 C[N+](C)(C)CC(O)=O T0019 [0,1,0,0,0,0|1,0,1]=3 36 B7R0.9 C[N+](C)(C)CC([O-])=O T3243 [0,1,0,0,0,0|1,0,1]=3 37 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,1,0,0,0,0|2,0,1]=4 38 B7R0.16 CC(C)C(O)C(O)=O T5273 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.16 CC(C)[C@H](C(O)=O)N T9298 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.16 CC(C)[C@H](N)C(O)=O T2O2776 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O T2O2777 [0,1,0,0,0,0|3,0,0]=4 42 B7R0.16 C[C@@H]([C@H](C(O)=O)N)O T40729 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.16 C[C@H](O)[C@H](N)C(O)=O T5076 [0,1,0,0,0,0|3,0,0]=4 44 B7R0.16 NC(C(C)C)C(O)=O T9294 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O T13656 [0,1,0,0,0,0|3,0,0]=4 46 B7R0.16 O=C([C@@H]([C@@H](O)C)N)O T21248 [0,1,0,0,0,0|3,0,0]=4 47 B7R1.2 Cn1ccc(N)n1 T3295 [0,0,0,1,0,0|2,0,1]=4 48 B5R0.5 CC(=C)C(N)=O TN7113 [0,0,0,0,1,0|1,0,1]=3 49 B5R0.5 CC(=O)C(O)=O T4804 [0,0,0,0,1,0|3,0,0]=4 50 B5R0.5 CC(=O)C([O-])=O T7717 [0,0,0,0,1,0|3,0,0]=4 51 B5R0.5 CC(O)C(O)=O TN6945 [0,0,0,0,1,0|3,0,0]=4 52 B5R0.5 CC(O)C([O-])=O T20574 [0,0,0,0,1,0|3,0,0]=4 53 B5R0.5 CC(O)C([O-])=O T32809 [0,0,0,0,1,0|3,0,0]=4 54 B5R0.5 CC(O)C([O-])=O T5220 [0,0,0,0,1,0|3,0,0]=4 55 B5R0.5 CN(C)C(C)=O T19439 [0,0,0,0,1,0|1,0,0]=2 56 B5R0.5 C[C@@H](N)C(O)=O T4811 [0,0,0,0,1,0|3,0,0]=4 57 B5R0.5 C[C@@H](O)C(O)=O T10943 [0,0,0,0,1,0|3,0,0]=4 58 B5R0.5 C[C@H](N)C(O)=O TJO2729 [0,0,0,0,1,0|3,0,0]=4 59 B5R0.5 C[C@H](N)C(O)=O TN1003 [0,0,0,0,1,0|3,0,0]=4 60 B5R0.5 C[C@H](O)C(O)=O T4845 [0,0,0,0,1,0|3,0,0]=4 61 B5R0.5 C[C@H](O)C([O-])=O T4103 [0,0,0,0,1,0|3,0,0]=4 62 B5R0.5 NC(=O)C([O-])=O T19831 [0,0,0,0,1,0|3,0,0]=4 63 B5R0.5 O=C(O)[C@H](C)N T34103 [0,0,0,0,1,0|3,0,0]=4 64 B7R0.6 CC(=O)CCC(O)=O T5551 [0,0,0,0,0,1|3,0,0]=4 65 B7R0.6 CC(=O)NCC(O)=O T4822 [0,0,0,0,0,1|3,0,0]=4 66 B7R0.6 CC(C)CCC(O)=O T19138 [0,0,0,0,0,1|2,0,0]=3 67 B4R0.1 CC(=O)C=O T19536 [2,0,0,0,0,0|2,0,0]=4 68 B4R0.1 CC(=O)NO T1592 [2,0,0,0,0,0|2,0,0]=4 69 B4R0.1 CC(N)C=O T29820 [2,0,0,0,0,0|2,0,0]=4 70 B4R0.1 CNC(N)=N T4904 [2,0,0,0,0,0|1,0,0]=3 71 B4R0.1 CNC([S-])=S T20178 [2,0,0,0,0,0|1,1,0]=4 72 B4R0.1 COC(N)=O T2151 [2,0,0,0,0,0|1,0,0]=3 73 B4R0.1 CSC(N)=N T22419 [2,0,0,0,0,0|2,0,0]=4 74 B4R0.1 N(C(N)=N)C T21215 [2,0,0,0,0,0|1,0,0]=3 75 B4R0.1 NC(=O)CI T8897 [2,0,0,0,0,0|1,0,0]=3 76 B4R0.1 NC(=O)NO T0676 [2,0,0,0,0,0|1,0,0]=3 77 B4R0.1 NCC(N)=O T3127 [2,0,0,0,0,0|0,0,0]=2 78 B4R0.1 NCC(O)=O T2O2728 [2,0,0,0,0,0|1,0,0]=3 79 B4R0.1 NCC([O-])=O T4505 [2,0,0,0,0,0|1,0,0]=3 80 B4R0.1 NCC([O-])=O T4512 [2,0,0,0,0,0|1,0,0]=3 81 B4R0.1 NNC(N)=N T0358 [2,0,0,0,0,0|2,0,0]=4 82 B4R0.1 NNC(N)=N T34066 [2,0,0,0,0,0|2,0,0]=4 83 B4R0.1 NNC(N)=O T1732 [2,0,0,0,0,0|1,0,0]=3 84 B4R0.1 OCC(O)=O T5985 [2,0,0,0,0,0|2,0,0]=4 85 B4R0.1 [O-]C(=O)CS T8530 [2,0,0,0,0,0|2,0,0]=4 86 B4R0.1 [O-]CC([O-])=O T2410 [2,0,0,0,0,0|2,0,0]=4 87 B4R0.2 CNCCO TN2779 [2,0,0,0,0,0|0,0,2]=4 88 B4R0.2 CSCC=C T5579 [2,0,0,0,0,0|2,0,0]=4 89 B6R0.1 NNC(=O)CC#N T0704 [1,1,0,0,0,0|2,0,0]=4 90 B6R0.3 CCC(N)C(O)=O TN6936 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.3 CCC(O)C([O-])=O T4738 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.3 CC[C@@H](N)C(O)=O T19302 [1,1,0,0,0,0|2,0,0]=4 93 B6R0.3 CC[C@H](N)C(O)=O T5306 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.4 CC(C)CCC=O T20931 [1,1,0,0,0,0|1,0,0]=3 95 B6R0.4 CCOCC(O)=O T37501 [1,1,0,0,0,0|2,0,0]=4 96 B6R0.4 CN(C)NCCCl T32428 [1,1,0,0,0,0|1,0,1]=4 97 B6R0.4 COCCC(O)=O T20899 [1,1,0,0,0,0|2,0,0]=4 98 B6R0.4 CSCCC(O)=O T5285 [1,1,0,0,0,0|2,0,0]=4 99 B6R0.4 NCCCC(O)=O T0508 [1,1,0,0,0,0|2,0,0]=4 100 B6R0.4 OC(=O)CNC=O T4741 [1,1,0,0,0,0|1,0,1]=4 101 B6R0.7 CC(C)(N)C(O)=O T4831 [0,1,0,0,1,0|2,0,0]=4 102 B6R0.7 CC(C)(O)C(O)=O T4787 [0,1,0,0,1,0|2,0,0]=4 103 B6R0.7 CN(C)S(Cl)(=O)=O T0661 [0,1,0,0,1,0|2,0,0]=4 104 B8R0.9 CN(CCC(C)=O)N=O T33708 [0,1,0,0,0,1|2,0,0]=4 105 B8R0.9 COC(C)COC(C)=O T20988 [0,1,0,0,0,1|2,0,0]=4 106 B8R0.23 CC(C)C(N)CC(O)=O T5569 [0,1,0,0,0,1|2,0,0]=4 107 B8R0.23 CC(C)CC(=O)C(O)=O T5071 [0,1,0,0,0,1|2,0,0]=4 108 B8R0.23 CC(C)CC(N)C(O)=O T4772 [0,1,0,0,0,1|2,0,0]=4 109 B8R0.23 CC(C)C[C@@H](O)C(O)=O T19539 [0,1,0,0,0,1|2,0,0]=4 110 B8R0.23 CC(C)C[C@H](C(O)=O)N T9299 [0,1,0,0,0,1|2,0,0]=4 111 B8R0.23 CC(C)C[C@H](N)C(O)=O T3O2749 [0,1,0,0,0,1|2,0,0]=4 112 B8R0.23 CC(C)C[C@H](N)[13C](O)=O T32811 [0,1,0,0,0,1|2,0,0]=4 113 B8R0.23 CC(C)C[C@H](O)C(O)=O T5294 [0,1,0,0,0,1|2,0,0]=4 114 B8R0.23 CN(C)C(=N)NC(N)=N T0740 [0,1,0,0,0,1|1,0,1]=4 115 B8R0.23 CN(C)C(=N)NC(N)=N T8526 [0,1,0,0,0,1|1,0,1]=4 116 B8R0.23 CN(C)CC(N)C(O)=O T25128 [0,1,0,0,0,1|1,0,0]=3 117 B8R0.29 CC(C)(O)CCC([O-])=O T29058 [0,1,0,0,0,1|2,0,0]=4 118 B8R0.2 C(=O)([C@@H](N)[C@H](CC)C)O T0063 [0,2,0,0,0,0|2,0,0]=4 119 B8R0.2 CC[C@@H](C)[C@H](C(O)=O)N T9143 [0,2,0,0,0,0|2,0,0]=4 120 B8R0.2 CC[C@@H](C)[C@H](N)C(O)=O T5219 [0,2,0,0,0,0|2,0,0]=4 121 B8R0.2 CC[C@H](C)[C@H](N)C(O)=O T30575 [0,2,0,0,0,0|2,0,0]=4 122 B8R0.5 CCCC(C)OC(N)=O T32052 [0,2,0,0,0,0|2,0,0]=4 123 B8R0.19 CCC(C)CC(=O)CC TN3128 [0,2,0,0,0,0|2,0,0]=4 124 B8R0.27 CC(C)(O)C(O)C(O)=O T50050 [0,2,0,0,0,0|2,0,0]=4 125 B8R0.27 CC(C)(S)C(N)C(O)=O T0983L [0,2,0,0,0,0|2,0,0]=4 126 B8R0.27 CC(C)(S)[C@@H](N)C(O)=O T0983 [0,2,0,0,0,0|2,0,0]=4 127 B8R0.27 CC(C)(S)[C@H](N)C(O)=O T20118 [0,2,0,0,0,0|2,0,0]=4 128 B8R0.27 C[C@@H](C([O-])=O)[N+](C)(C)C T34947 [0,2,0,0,0,0|1,0,1]=4 129 B6R1.2 CN1CCCC1 T8029 [1,0,0,1,0,0|1,0,1]=4 130 B6R1.2 O=C1CCSC1 T37630 [1,0,0,1,0,0|2,0,0]=4 131 B6R1.2 O=C1NCCN1 T0630 [1,0,0,1,0,0|2,0,0]=4 132 B6R1.11 NC(=O)C1CO1 T31954 [1,0,0,1,0,0|1,0,0]=3 133 B8R1.51 CC1(C)COC(N)=N1 T35183 [0,0,0,1,0,1|2,0,0]=4 134 B8R1.1 OC[C@H]1CCC(=O)C1 TN2951 [0,1,0,1,0,0|2,0,0]=4 135 B8R1.4 CC1CCN=C(N)C1 T21700 [0,1,0,1,0,0|2,0,0]=4 136 B8R1.18 CN1CC(=O)NC1=N T0496 [0,1,0,1,0,0|0,0,1]=3 137 B8R1.18 CN1CC(=O)NC1=O T5236 [0,1,0,1,0,0|0,0,1]=3 138 B8R1.18 NN1CC(=O)NC1=O T0668 [0,1,0,1,0,0|1,0,1]=4 139 B8R1.18 O=C1NC(CN1C)=O T28222 [0,1,0,1,0,0|0,0,1]=3 140 B8R0.28 CC(=O)CC/C=C(/C)C TN6832 [0,0,0,0,0,2|2,0,0]=4