0 B5R0.1 C/C=C/C(O)=O T5301 [0,0,0,0,0,0|1,0,0]=1 1 B5R0.1 CC(C)=CCO T4747 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 CC(C)C=NO T4930 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 CCCC([O-])=O T1393 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.1 CCOC(N)=O T0051 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CCSC(N)=N T22761 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CN(C)CC=O T19099 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 CN(C)CC=O T19100 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 CNCC(O)=O T6975 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.1 ClC(Cl)=CC=C T31434 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 NC(=O)CC#N T20453 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 NCCC(O)=O T0627 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.1 NOCC(O)=O T29033 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 NOCC(O)=O T5880 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 [O-]C(=O)/C=C\Cl T29626 [0,0,0,0,0,0|2,0,0]=2 15 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|1,0,0]=2 16 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 CC(N)C=O T29820 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 CNC(N)=N T4904 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 CNC([S-])=S T20178 [1,0,0,0,0,0|2,1,0]=4 20 B4R0.1 COC(C)=N T24458 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 CSC(N)=N T22419 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.1 N(C(N)=N)C T21215 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 NC(=O)CI T8897 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 NC(=O)NO T0676 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 NCC(O)=O T2O2728 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 NCC([O-])=O T4505 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.1 NCC([O-])=O T4512 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 NNC(N)=O T1732 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.1 OC(=O)C=O T16356 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 OC(=O)C=O T4843 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 OCC(O)=O T5985 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 [O-]C(=O)CS T8530 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 [O-]CC([O-])=O T2410 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.2 CCNCC T31448 [1,0,0,0,0,0|1,0,2]=4 37 B4R0.2 CCNCC T9038 [1,0,0,0,0,0|1,0,2]=4 38 B4R0.2 CSCC=C T5579 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.2 CSSSC T8034 [1,0,0,0,0,0|3,0,0]=4 40 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|1,0,2]=4 41 B6R0.1 NCC(=O)O[Ru]Cl T6454 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.2 CC(=O)CC([O-])=O T13528 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.2 CC(=O)CC([O-])=O T4854 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.2 CC(C)=CC(O)=O T5305 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.2 CC(C)CC(N)=O T0361 [0,1,0,0,0,0|1,0,2]=4 46 B6R0.2 CC(C)CC(O)=O T5609 [0,1,0,0,0,0|1,0,2]=4 47 B6R0.2 CC(CC(O)=O)N TN6756 [0,1,0,0,0,0|1,0,2]=4 48 B6R0.2 CC(O)CC(O)=O T4947 [0,1,0,0,0,0|1,0,2]=4 49 B6R0.2 CN(C)CC(O)=O T4120 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.2 C[C@@H](O)CC(O)=O T5248 [0,1,0,0,0,0|1,0,2]=4 51 B6R0.2 C[C@H](O)CC(O)=O T13979 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.2 OC(=O)CC(O)=O T5291 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.2 [O-]C(=O)CC([O-])=O T28870 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.3 C/C=C(/C)C(O)=O T3328 [0,1,0,0,0,0|1,0,0]=2 55 B6R0.3 C/C=C(\C)C(O)=O T5542 [0,1,0,0,0,0|1,0,0]=2 56 B6R0.3 CC(=O)C(/C)=N/O T2176 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.3 CCC(=O)C(O)=O T5060 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.3 CCC(N)C(O)=O TN6936 [0,1,0,0,0,0|1,0,2]=4 59 B6R0.3 CCC(O)C([O-])=O T4738 [0,1,0,0,0,0|1,0,2]=4 60 B6R0.3 CC[C@@H](N)C(O)=O T19302 [0,1,0,0,0,0|1,0,2]=4 61 B6R0.3 CC[C@H](N)C(O)=O T5306 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.3 OC(=O)C(=O)CBr T5882 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.3 OCC(=O)C(O)=O T19365 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.4 CCOCC(O)=O T37501 [0,1,0,0,0,0|1,0,2]=4 65 B6R0.4 COCCC(O)=O T20899 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.4 CSCCC(O)=O T5285 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.4 NC/C=C/C(O)=O T23414 [0,1,0,0,0,0|1,0,0]=2 68 B6R0.4 NCCCC(O)=O T0508 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.4 OC(=O)CCC=C T8032 [0,1,0,0,0,0|1,0,2]=4 70 B6R0.4 OC(=O)CNC=O T4741 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.4 OC/C=C/C(O)=O T23473 [0,1,0,0,0,0|1,0,0]=2 72 B6R1.2 CC1=NCCN1 T21052 [0,0,0,1,0,0|2,0,1]=4 73 B6R1.2 C[c-]1cccc1 T20558 [0,0,0,1,0,0|1,0,2]=4 74 B6R1.2 Cc1cn[nH]c1 T0765 [0,0,0,1,0,0|3,0,0]=4 75 B6R1.2 Cn1ccnc1 T0575 [0,0,0,1,0,0|3,0,0]=4 76 B6R1.2 N=C1CCCS1 T19958 [0,0,0,1,0,0|2,0,1]=4 77 B6R1.2 O=C1CCSC1 T37630 [0,0,0,1,0,0|1,0,1]=3 78 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|2,0,1]=4 79 B6R1.11 NC(=O)C1CO1 T31954 [0,0,0,1,0,0|2,0,1]=4 80 B3R0.2 CC(N)=S T35367 [2,0,0,0,0,0|1,1,0]=4 81 B3R0.2 CC([O-])=O T23377 [2,0,0,0,0,0|1,0,0]=3 82 B3R0.2 CC([O-])=O T35375 [2,0,0,0,0,0|1,0,0]=3 83 B3R0.2 CC([O-])=O T8129 [2,0,0,0,0,0|1,0,0]=3 84 B3R0.2 CC([O-])C T19372 [2,0,0,0,0,0|0,0,2]=4 85 B3R0.2 CC([S-])=O T22402 [2,0,0,0,0,0|1,0,0]=3 86 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|2,0,0]=4 87 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 88 B3R0.2 NC(N)=O T20188 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.3 C=CC(=O)C=C T31538 [1,1,0,0,0,0|0,0,1]=3 90 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,2]=4 91 B5R0.3 CCC(O)C=C TN6958 [1,1,0,0,0,0|0,0,2]=4 92 B5R0.3 CNC(=S)NC T40615 [1,1,0,0,0,0|1,1,0]=4 93 B5R0.5 CC(=C)C(N)=O TN7113 [1,1,0,0,0,0|1,0,0]=3 94 B5R0.5 CC(=O)C(O)=O T4804 [1,1,0,0,0,0|1,0,0]=3 95 B5R0.5 CC(=O)C([O-])=O T7717 [1,1,0,0,0,0|1,0,0]=3 96 B5R0.5 CC(O)C(O)=O TN6945 [1,1,0,0,0,0|1,0,1]=4 97 B5R0.5 CC(O)C([O-])=O T20574 [1,1,0,0,0,0|1,0,1]=4 98 B5R0.5 CC(O)C([O-])=O T32809 [1,1,0,0,0,0|1,0,1]=4 99 B5R0.5 CC(O)C([O-])=O T5220 [1,1,0,0,0,0|1,0,1]=4 100 B5R0.5 CN(C)C(C)=O T19439 [1,1,0,0,0,0|1,0,0]=3 101 B5R0.5 C[C@@H](N)C(O)=O T4811 [1,1,0,0,0,0|1,0,1]=4 102 B5R0.5 C[C@@H](O)C(O)=O T10943 [1,1,0,0,0,0|1,0,1]=4 103 B5R0.5 C[C@H](N)C(O)=O TJO2729 [1,1,0,0,0,0|1,0,1]=4 104 B5R0.5 C[C@H](N)C(O)=O TN1003 [1,1,0,0,0,0|1,0,1]=4 105 B5R0.5 C[C@H](O)C(O)=O T4845 [1,1,0,0,0,0|1,0,1]=4 106 B5R0.5 C[C@H](O)C([O-])=O T4103 [1,1,0,0,0,0|1,0,1]=4 107 B5R0.5 NC(=O)C([O-])=O T19831 [1,1,0,0,0,0|2,0,0]=4 108 B5R0.5 O=C(O)[C@H](C)N T34103 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.5 OC(=O)C(O)=O T2O2680 [1,1,0,0,0,0|2,0,0]=4 110 B5R0.5 OC(=O)C(O)=O T5064 [1,1,0,0,0,0|2,0,0]=4 111 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|0,0,1]=3 112 B7R0.3 CO/C=C/C(=O)OC TN6402 [0,2,0,0,0,0|0,0,0]=2 113 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|0,0,2]=4 114 B7R0.5 CC/C=C(\C)C(O)=O T8052 [0,2,0,0,0,0|0,0,1]=3 115 B7R0.5 CCCC(=O)C(O)=O T13484 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.5 CCOC(=O)C(C)=O T8030 [0,2,0,0,0,0|0,0,1]=3 117 B7R0.10 CCC(O)C(=O)CC T20376 [0,2,0,0,0,0|0,0,2]=4 118 B7R0.10 COC(=O)C(=C)C#N T24442 [0,2,0,0,0,0|1,0,1]=4 119 B7R0.10 [Li]OC(=O)C(=O)CO T19364 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.9 CC(=O)CC(C)(C)N TMA2536 [0,2,0,0,0,0|0,0,2]=4 121 B7R0.16 CC(C)C(=O)C(O)=O T5232 [0,2,0,0,0,0|1,0,1]=4 122 B7R0.16 OC(=O)C(=O)C(O)=O T25792 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.4 C/C=C/C=C/C(O)=O T8019 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.4 C/C=C/C=C/C([O-])=O T4807 [0,2,0,0,0,0|1,0,0]=3 125 B7R0.6 CC(=O)CCC(O)=O T5551 [0,2,0,0,0,0|1,0,1]=4 126 B7R0.6 CC(=O)NCC(O)=O T4822 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.6 NC(=O)/C=C\C(O)=O T4905 [0,2,0,0,0,0|1,0,1]=4 128 B7R0.6 OC(=O)/C=C/C(O)=O T2769 [0,2,0,0,0,0|1,0,1]=4 129 B7R0.6 OC(=O)/C=C/C(O)=O T3763 [0,2,0,0,0,0|1,0,1]=4 130 B7R0.6 OC(=O)/C=C\C(O)=O T4913 [0,2,0,0,0,0|1,0,1]=4 131 B7R0.6 [O-]C(=O)/C=C/C([O-])=O T0001 [0,2,0,0,0,0|1,0,1]=4 132 B5R1.1 C1CC=CO1 T0654 [1,0,0,1,0,0|1,0,0]=3 133 B5R1.1 c1cc[cH-]c1 T20786 [1,0,0,1,0,0|0,0,2]=4 134 B5R1.1 c1cn[nH]c1 T4842 [1,0,0,1,0,0|2,0,0]=4 135 B5R1.1 c1cnoc1 T7500 [1,0,0,1,0,0|1,0,1]=4 136 B7R1.1 COc1ccoc1 TN2959 [0,1,0,1,0,0|2,0,0]=4 137 B7R1.2 C=C1OC(=O)C=C1 TN2420 [0,1,0,1,0,0|1,0,1]=4 138 B7R1.2 CC1=CCC(=O)O1 T7995 [0,1,0,1,0,0|1,0,0]=3 139 B7R1.2 Cc1cc(N)no1 T0644 [0,1,0,1,0,0|1,0,1]=4 140 B7R1.2 Cn1ccc(N)n1 T3295 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.2 O=C1CCC(=O)O1 T18723 [0,1,0,1,0,0|1,0,0]=3 142 B7R1.2 O=C1NC(=O)C=C1 T4820 [0,1,0,1,0,0|1,0,1]=4 143 B7R1.2 OC1CCC(=O)N1 TN3117 [0,1,0,1,0,0|1,0,1]=4 144 B7R1.3 Cc1ccccn1 T21323 [0,1,0,1,0,0|1,0,1]=4 145 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|0,0,2]=4 146 B7R1.3 O=C1NCCC=C1 TN3081 [0,1,0,1,0,0|0,0,0]=2 147 B7R1.3 O=C1OCCCO1 T21150 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.3 O=c1cccc[nH]1 T4805 [0,1,0,1,0,0|0,0,2]=4 149 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.4 CC1OCCC1=O T8050 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.4 CN1CCCC1=O T5851 [0,1,0,1,0,0|0,0,2]=4 152 B7R1.4 Cn1sccc1=O T19774 [0,1,0,1,0,0|1,0,0]=3 153 B7R1.4 Cn1sccc1=O T28029 [0,1,0,1,0,0|1,0,0]=3 154 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,1]=4 155 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.4 [C@H]1(N)CONC1=O T0710 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.15 [O-]c1cc(=O)c1=O T13777 [0,1,0,1,0,0|1,0,1]=4