0 B6R0.4 C#CCCC(=O)O 32190 [0,0,0,0,0,0|2,0,2]=4 1 B6R0.4 C=C(C)CNCC 10272 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.4 C=CCCC(=O)O 20009 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.4 C=CCOC(=O)Cl 20427 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.4 CC(=O)CCCCl 17207 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.4 CC(=O)NCCN 19141 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.4 CC(=O)OCCBr 19081 [0,0,0,0,0,0|1,0,0]=1 7 B6R0.4 CC(Br)CCCBr 12546 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.4 CC(C)NCCN 8612 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.4 CCCCB(O)O 1765 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.4 CCCCC(=O)Cl 21358 [0,0,0,0,0,0|2,0,0]=2 11 B6R0.4 CCCCC(=O)[O-] 27064 [0,0,0,0,0,0|2,0,0]=2 12 B6R0.4 CCCC[C@@H](C)N 6753 [0,0,0,0,0,0|2,0,1]=3 13 B6R0.4 CCCC[C@@H](C)O 6730 [0,0,0,0,0,0|1,0,2]=3 14 B6R0.4 CCCC[C@H](C)N 6750 [0,0,0,0,0,0|2,0,1]=3 15 B6R0.4 CCCC[C@H](C)O 6732 [0,0,0,0,0,0|1,0,2]=3 16 B6R0.4 CCNCC(=O)O 23122 [0,0,0,0,0,0|3,0,0]=3 17 B6R0.4 CC\C=C\C(C)=O 32068 [0,0,0,0,0,0|1,0,1]=2 18 B6R0.4 CN(C)CCCCl 20698 [0,0,0,0,0,0|4,0,0]=4 19 B6R0.4 CNCCC(C)C 16229 [0,0,0,0,0,0|3,0,1]=4 20 B6R0.4 CO\C=C\C(C)=O 28206 [0,0,0,0,0,0|2,0,1]=3 21 B6R0.4 O=C(Cl)CCCCl 32347 [0,0,0,0,0,0|3,0,0]=3 22 B6R0.4 O=C(O)CCCBr 3754 [0,0,0,0,0,0|3,0,0]=3 23 B6R0.4 O=C(O)CCCS 36247 [0,0,0,0,0,0|3,0,0]=3 24 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|1,0,2]=4 25 B5R0.1 CC(=O)NCO 11062 [1,0,0,0,0,0|2,0,0]=3 26 B5R0.1 CC(=O)\C=N\O 13359 [1,0,0,0,0,0|2,0,1]=4 27 B5R0.1 CC(=O)\C=N\O 31878 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.1 CC(Br)CCBr 3866 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 CC(C)=CCBr 35170 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 CC(C)CCI 3950 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.1 CC(N)CCO 29198 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.1 CCCB(O)O 6019 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.1 CCCC(=N)N 16315 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|1,0,0]=2 35 B5R0.1 CCCC(C)N 26317 [1,0,0,0,0,0|1,0,1]=3 36 B5R0.1 CCC[C@@H](C)O 6721 [1,0,0,0,0,0|0,0,2]=3 37 B5R0.1 CCC[C@H](C)O 6719 [1,0,0,0,0,0|0,0,2]=3 38 B5R0.1 CCNC(C)C 10283 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.1 CCOC(=S)[S-] 36079 [1,0,0,0,0,0|1,1,0]=3 40 B5R0.1 CCOC(C)=N 2020 [1,0,0,0,0,0|1,0,0]=2 41 B5R0.1 CCSC(C)=S 12459 [1,0,0,0,0,0|0,2,0]=3 42 B5R0.1 CN(C)CCS 35662 [1,0,0,0,0,0|3,0,0]=4 43 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|2,0,0]=3 44 B5R0.1 COCC(C)O 1904 [1,0,0,0,0,0|1,0,2]=4 45 B5R0.1 COC[C@@H](C)O 6714 [1,0,0,0,0,0|1,0,2]=4 46 B5R0.1 COC[C@H](C)O 6715 [1,0,0,0,0,0|1,0,2]=4 47 B5R0.1 C[C@@H](O)CCO 6724 [1,0,0,0,0,0|1,0,2]=4 48 B5R0.1 C[C@H](O)CCO 6722 [1,0,0,0,0,0|1,0,2]=4 49 B5R0.1 N#CCC(=O)O 20139 [1,0,0,0,0,0|2,0,1]=4 50 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|2,0,0]=3 51 B5R0.1 NCCC(N)=O 18936 [1,0,0,0,0,0|2,0,0]=3 52 B5R0.1 O=C(Cl)CCBr 31904 [1,0,0,0,0,0|2,0,0]=3 53 B5R0.1 O=C(Cl)CCCl 13691 [1,0,0,0,0,0|2,0,0]=3 54 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|2,0,0]=3 55 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|2,0,0]=3 56 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|2,0,0]=3 57 B5R0.1 O=[N+]([O-])CCO 14208 [1,0,0,0,0,0|3,0,0]=4 58 B5R0.2 C#CCCCC 13057 [1,0,0,0,0,0|1,0,2]=4 59 B5R0.2 C=COCCCl 17316 [1,0,0,0,0,0|1,0,1]=3 60 B5R0.2 CCCC#CO 13063 [1,0,0,0,0,0|1,0,2]=4 61 B5R0.2 CCCCCI 3960 [1,0,0,0,0,0|2,0,1]=4 62 B5R0.2 CCCNCC 10270 [1,0,0,0,0,0|1,0,1]=3 63 B5R0.2 CCOCCBr 12476 [1,0,0,0,0,0|1,0,1]=3 64 B5R0.2 CCOCCCl 1932 [1,0,0,0,0,0|1,0,1]=3 65 B5R0.2 CNCCCN 26279 [1,0,0,0,0,0|3,0,0]=4 66 B5R0.2 CNCCCO 30456 [1,0,0,0,0,0|3,0,0]=4 67 B5R0.2 CNCCNC 31976 [1,0,0,0,0,0|3,0,0]=4 68 B5R0.2 COCCC=O 24309 [1,0,0,0,0,0|2,0,0]=3 69 B5R0.2 COCCCBr 11240 [1,0,0,0,0,0|3,0,0]=4 70 B5R0.2 COCCCCl 18632 [1,0,0,0,0,0|3,0,0]=4 71 B5R0.2 COCCCN 16804 [1,0,0,0,0,0|3,0,0]=4 72 B5R0.2 COCCCO 1936 [1,0,0,0,0,0|3,0,0]=4 73 B5R0.2 COCCOC 18652 [1,0,0,0,0,0|3,0,0]=4 74 B5R0.2 O\C=C\CCO 35113 [1,0,0,0,0,0|2,0,1]=4 75 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,0,0,0,0|1,0,1]=3 76 B7R0.2 CCC(C)CC(=O)O 11272 [0,1,0,0,0,0|2,0,0]=3 77 B7R0.2 CCC(N)CC(=O)O 13448 [0,1,0,0,0,0|2,0,0]=3 78 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,1,0,0,0,0|2,0,0]=3 79 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,1,0,0,0,0|2,0,0]=3 80 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,0,0,0,0|2,0,1]=4 81 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,1,0,0,0,0|2,0,1]=4 82 B7R0.2 COC(=O)CC(C)=O 24182 [0,1,0,0,0,0|2,0,1]=4 83 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,1,0,0,0,0|3,0,0]=4 84 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,1,0,0,0,0|3,0,0]=4 85 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,1,0,0,0,0|3,0,0]=4 86 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,1,0,0,0,0|3,0,0]=4 87 B7R0.3 C=CCOC(=O)OC 26330 [0,1,0,0,0,0|0,0,2]=3 88 B7R0.3 CCCCC(Br)CBr 3891 [0,1,0,0,0,0|2,0,1]=4 89 B7R0.3 COC(=O)CCC#N 12831 [0,1,0,0,0,0|2,0,1]=4 90 B7R0.3 COC(=O)CCC=O 29717 [0,1,0,0,0,0|2,0,1]=4 91 B7R0.3 COC(=O)\C=C\CBr 26000 [0,1,0,0,0,0|2,0,1]=4 92 B7R0.3 COC(=O)\C=C\CBr 26406 [0,1,0,0,0,0|2,0,1]=4 93 B7R0.3 CO\C=C\C(=O)OC 26434 [0,1,0,0,0,0|2,0,1]=4 94 B7R0.4 C#CCCCC(=O)O 35033 [0,1,0,0,0,0|2,0,1]=4 95 B7R0.4 CC(=O)CCCCCl 29051 [0,1,0,0,0,0|1,0,0]=2 96 B7R0.4 CC(=O)O\C=C\CBr 28187 [0,1,0,0,0,0|0,0,2]=3 97 B7R0.4 CC(C)CCCCBr 35107 [0,1,0,0,0,0|2,0,1]=4 98 B7R0.4 CCCCCC(=O)Cl 21359 [0,1,0,0,0,0|2,0,0]=3 99 B7R0.4 CCCCCC(C)O 3094 [0,1,0,0,0,0|1,0,2]=4 100 B7R0.4 CCCCC[C@@H](C)O 6739 [0,1,0,0,0,0|1,0,2]=4 101 B7R0.4 CCCCC[C@H](C)O 6736 [0,1,0,0,0,0|1,0,2]=4 102 B7R0.4 CCC\C=C\C(C)=O 18920 [0,1,0,0,0,0|1,0,0]=2 103 B7R0.4 CCO\C=C\C(=O)O 20958 [0,1,0,0,0,0|2,0,1]=4 104 B7R0.4 COCCOC(=O)Cl 12774 [0,1,0,0,0,0|1,0,0]=2 105 B7R0.4 NCCCCC(=O)O 18964 [0,1,0,0,0,0|2,0,0]=3 106 B7R0.4 NCCCCC(=O)O 31880 [0,1,0,0,0,0|2,0,0]=3 107 B7R0.4 O=C(Cl)CCCCBr 36169 [0,1,0,0,0,0|2,0,0]=3 108 B7R0.4 O=C(Cl)CCCCCl 10919 [0,1,0,0,0,0|2,0,0]=3 109 B7R0.4 O=C(O)CCCCBr 3843 [0,1,0,0,0,0|2,0,0]=3 110 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,1,0,0,0,0|2,0,0]=3 111 B7R0.5 CCCC(C)C(=O)O 2465 [0,1,0,0,0,0|2,0,0]=3 112 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,1,0,0,0,0|2,0,0]=3 113 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,1,0,0,0,0|2,0,0]=3 114 B7R0.5 CCOC(=S)C(N)=O 24587 [0,1,0,0,0,0|3,0,0]=4 115 B7R0.5 NC(CCO)C(=O)O 13833 [0,1,0,0,0,0|3,0,0]=4 116 B7R0.5 NC(CCS)C(=O)O 19432 [0,1,0,0,0,0|3,0,0]=4 117 B7R0.5 NCCC(N)C(=O)O 13824 [0,1,0,0,0,0|3,0,0]=4 118 B7R0.5 NCCC(N)C(=O)O 14752 [0,1,0,0,0,0|3,0,0]=4 119 B7R0.5 NCCC(O)C(=O)O 23215 [0,1,0,0,0,0|3,0,0]=4 120 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,1,0,0,0,0|3,0,0]=4 121 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,1,0,0,0,0|3,0,0]=4 122 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,1,0,0,0,0|3,0,0]=4 123 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,1,0,0,0,0|3,0,0]=4 124 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,1,0,0,0,0|3,0,0]=4 125 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,1,0,0,0,0|3,0,0]=4 126 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,1,0,0,0,0|3,0,0]=4 127 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [0,1,0,0,0,0|3,0,0]=4 128 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,1,0,0,0,0|3,0,0]=4 129 B7R0.6 C=C(C)CCC(C)=O 25282 [0,1,0,0,0,0|1,0,1]=3 130 B7R0.6 CC(=O)CCC(=O)O 11206 [0,1,0,0,0,0|2,0,1]=4 131 B7R0.6 CC(=O)CNC(C)=O 16497 [0,1,0,0,0,0|1,0,1]=3 132 B7R0.6 CC(=O)NCC(=O)O 8849 [0,1,0,0,0,0|2,0,1]=4 133 B7R0.6 CC(=O)NNC(C)=O 23969 [0,1,0,0,0,0|2,0,1]=4 134 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,1,0,0,0,0|1,0,1]=3 135 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,1,0,0,0,0|2,0,0]=3 136 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [0,1,0,0,0,0|2,0,0]=3 137 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,1,0,0,0,0|1,0,2]=4 138 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,1,0,0,0,0|3,0,0]=4 139 B7R0.8 CCCCS(=O)(=O)[O-] 25545 [0,1,0,0,0,0|3,0,0]=4 140 B7R0.8 NCCOP(=O)(O)O 44756 [0,1,0,0,0,0|3,0,0]=4 141 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,1,0,0|1,0,2]=4 142 B7R1.2 CC1=CC(C)=NO1 8641 [0,0,0,1,0,0|2,0,1]=4 143 B7R1.2 CC1=COC(C)=N1 8635 [0,0,0,1,0,0|1,0,2]=4 144 B7R1.2 CC1=NOC(=O)N1 22560 [0,0,0,1,0,0|2,0,1]=4 145 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,1,0,0|0,0,0]=1 146 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,1,0,0|1,0,0]=2 147 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,1,0,0|2,0,0]=3 148 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,1,0,0|2,0,0]=3 149 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,1,0,0|1,0,0]=2 150 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,1,0,0|1,0,0]=2 151 B7R1.2 NC1CNC(=O)C1 31656 [0,0,0,1,0,0|2,0,0]=3 152 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,1,0,0|1,0,0]=2 153 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,1,0,0|1,0,0]=2 154 B7R1.2 O=C1C=C(O)CO1 21770 [0,0,0,1,0,0|1,0,2]=4 155 B7R1.2 O=C1C=CC(O)C1 27265 [0,0,0,1,0,0|2,0,1]=4 156 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,1,0,0|1,0,0]=2 157 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,0,0,1,0,0|2,0,0]=3 158 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,1,0,0|1,0,0]=2 159 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,0,0,1,0,0|2,0,0]=3 160 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,0,0,1,0,0|2,0,0]=3 161 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,1,0,0|1,0,0]=2 162 B7R1.3 BrC1=CCCCC1 29716 [0,0,0,1,0,0|2,0,0]=3 163 B7R1.3 BrC1CCCCN1 6734 [0,0,0,1,0,0|2,0,1]=4 164 B7R1.3 CC1CCCCN1 7704 [0,0,0,1,0,0|2,0,1]=4 165 B7R1.3 CC1CNCCO1 14222 [0,0,0,1,0,0|2,0,1]=4 166 B7R1.3 CN1CCCCC1 7703 [0,0,0,1,0,0|3,0,0]=4 167 B7R1.3 C[C@@H]1CCCCN1 14248 [0,0,0,1,0,0|2,0,1]=4 168 B7R1.3 C[C@@H]1CNCCO1 15013 [0,0,0,1,0,0|2,0,1]=4 169 B7R1.3 C[C@@H]1CNCCO1 17029 [0,0,0,1,0,0|2,0,1]=4 170 B7R1.3 C[C@H]1CCCCN1 15597 [0,0,0,1,0,0|2,0,1]=4 171 B7R1.3 C[C@H]1CNCCO1 11359 [0,0,0,1,0,0|2,0,1]=4 172 B7R1.3 C[C@H]1CNCCO1 17028 [0,0,0,1,0,0|2,0,1]=4 173 B7R1.3 ClC1CCCCN1 6738 [0,0,0,1,0,0|2,0,1]=4 174 B7R1.3 NC1CCCCN1 6729 [0,0,0,1,0,0|2,0,1]=4 175 B7R1.3 NN1CCCCC1 23024 [0,0,0,1,0,0|3,0,0]=4 176 B7R1.3 NN1CCCCC1 23261 [0,0,0,1,0,0|3,0,0]=4 177 B7R1.3 O=C1CCCCN1 16892 [0,0,0,1,0,0|1,0,0]=2 178 B7R1.3 O=C1CCCCO1 20208 [0,0,0,1,0,0|0,0,0]=1 179 B7R1.3 O=C1CCCNC1 24362 [0,0,0,1,0,0|2,0,0]=3 180 B7R1.3 O=C1CCCNC1 26624 [0,0,0,1,0,0|2,0,0]=3 181 B7R1.3 O=C1CCCOC1 15125 [0,0,0,1,0,0|2,0,0]=3 182 B7R1.3 O=C1CCCOC1 19912 [0,0,0,1,0,0|2,0,0]=3 183 B7R1.3 O=C1CCNCC1 6789 [0,0,0,1,0,0|2,0,0]=3 184 B7R1.3 O=C1CCNCC1 7756 [0,0,0,1,0,0|2,0,0]=3 185 B7R1.3 O=C1CCOCC1 9557 [0,0,0,1,0,0|2,0,0]=3 186 B7R1.3 O=C1CCSCC1 18603 [0,0,0,1,0,0|2,0,0]=3 187 B7R1.3 O=C1CNCCN1 23093 [0,0,0,1,0,0|2,0,0]=3 188 B7R1.3 O=C1CNCCN1 8557 [0,0,0,1,0,0|2,0,0]=3 189 B7R1.3 O=C1CNCCO1 27815 [0,0,0,1,0,0|1,0,0]=2 190 B7R1.3 O=C1COCCN1 25157 [0,0,0,1,0,0|2,0,0]=3 191 B7R1.3 O=C1COCCO1 14989 [0,0,0,1,0,0|1,0,0]=2 192 B7R1.3 O=C1NCCCN1 12422 [0,0,0,1,0,0|2,0,0]=3 193 B7R1.3 O=S1OCCCO1 21949 [0,0,0,1,0,0|2,0,0]=3 194 B7R1.3 OC1CCCCN1 6787 [0,0,0,1,0,0|1,0,2]=4 195 B7R1.3 [O-]B1OCCCO1 44993 [0,0,0,1,0,0|2,0,1]=4 196 B7R1.14 CC1(C)CCCN1 22249 [0,0,0,1,0,0|2,0,1]=4 197 B7R1.14 CC1(O)CCCC1 29357 [0,0,0,1,0,0|1,0,2]=4 198 B7R1.14 C[Si]1(C)CCCC1 28986 [0,0,0,1,0,0|2,1,0]=4 199 B7R1.14 O=S1(=O)CCCC1 35244 [0,0,0,1,0,0|3,0,0]=4 200 B7R1.14 O=S1(=O)CCCN1 23887 [0,0,0,1,0,0|3,0,0]=4 201 B7R1.14 O=S1(=O)CCCO1 25432 [0,0,0,1,0,0|2,0,0]=3 202 B7R1.14 O=S1(=O)OCCO1 1902 [0,0,0,1,0,0|3,0,0]=4 203 B7R1.18 CC(O)C1CCC1 16458 [0,0,0,1,0,0|1,0,2]=4 204 B7R1.18 NC(=O)C1CNC1 29374 [0,0,0,1,0,0|3,0,0]=4 205 B7R1.18 NC(=O)C1CNC1 29375 [0,0,0,1,0,0|3,0,0]=4 206 B7R1.18 O=C(O)C1CCC1 14139 [0,0,0,1,0,0|2,0,0]=3 207 B7R1.18 O=C(O)C1CCN1 19101 [0,0,0,1,0,0|3,0,0]=4 208 B7R1.18 O=C(O)C1CCN1 24713 [0,0,0,1,0,0|3,0,0]=4 209 B7R1.18 O=C(O)C1CCO1 18479 [0,0,0,1,0,0|3,0,0]=4 210 B7R1.18 O=C(O)C1CNC1 10160 [0,0,0,1,0,0|3,0,0]=4 211 B7R1.18 O=C(O)C1CNC1 30447 [0,0,0,1,0,0|3,0,0]=4 212 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,0,0,1,0,0|3,0,0]=4 213 B7R1.20 O=C(O)CC1CC1 19703 [0,0,0,1,0,0|2,0,0]=3 214 B4R0.1 C#CC(C)=O 2024 [2,0,0,0,0,0|0,0,2]=4 215 B4R0.1 C=C(C)CCl 20429 [2,0,0,0,0,0|2,0,0]=4 216 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|1,0,0]=3 217 B4R0.1 CC=C(C)C 2026 [2,0,0,0,0,0|1,0,1]=4 218 B4R0.1 CCC(C)Br 3753 [2,0,0,0,0,0|1,0,1]=4 219 B4R0.1 CCC(C)I 3940 [2,0,0,0,0,0|1,0,1]=4 220 B4R0.1 CCC(C)O 6718 [2,0,0,0,0,0|0,0,2]=4 221 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,0]=3 222 B4R0.1 CCN(C)C 10322 [2,0,0,0,0,0|2,0,0]=4 223 B4R0.1 CCS(=O)[O-] 24643 [2,0,0,0,0,0|2,0,0]=4 224 B4R0.1 CC[C@@H](C)N 6741 [2,0,0,0,0,0|1,0,1]=4 225 B4R0.1 CC[C@@H](C)O 6717 [2,0,0,0,0,0|0,0,2]=4 226 B4R0.1 CC[C@H](C)N 6743 [2,0,0,0,0,0|1,0,1]=4 227 B4R0.1 COC(C)=N 2122 [2,0,0,0,0,0|1,0,0]=3 228 B4R0.1 C\C=C(/C)Br 29073 [2,0,0,0,0,0|1,0,1]=4 229 B4R0.1 NC(=O)CBr 31995 [2,0,0,0,0,0|2,0,0]=4 230 B4R0.1 NC(=O)CI 12542 [2,0,0,0,0,0|2,0,0]=4 231 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|2,0,0]=4 232 B4R0.1 NCC(=O)[O-] 26210 [2,0,0,0,0,0|2,0,0]=4 233 B4R0.1 NCC(=O)[O-] 9921 [2,0,0,0,0,0|2,0,0]=4 234 B4R0.1 NCC(N)=O 13019 [2,0,0,0,0,0|2,0,0]=4 235 B4R0.1 O=C(Cl)CBr 24880 [2,0,0,0,0,0|2,0,0]=4 236 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|2,0,0]=4 237 B4R0.2 C#CCOC 35042 [2,0,0,0,0,0|0,0,2]=4 238 B4R0.2 C#COCC 12592 [2,0,0,0,0,0|0,0,2]=4 239 B4R0.2 C=CCCN 10268 [2,0,0,0,0,0|1,0,1]=4 240 B4R0.2 C=CCCN 36002 [2,0,0,0,0,0|1,0,1]=4 241 B4R0.2 C=CCCO 18909 [2,0,0,0,0,0|1,0,1]=4 242 B4R0.2 C=COCC 18645 [2,0,0,0,0,0|0,0,1]=3 243 B4R0.2 CCCCBr 3752 [2,0,0,0,0,0|1,0,1]=4 244 B4R0.2 CCCCI 3939 [2,0,0,0,0,0|1,0,1]=4 245 B4R0.2 CCN=C=O 18636 [2,0,0,0,0,0|1,0,1]=4 246 B4R0.2 CCNCC 14036 [2,0,0,0,0,0|1,0,1]=4 247 B4R0.2 CCNCC 17237 [2,0,0,0,0,0|1,0,1]=4 248 B4R0.2 CCOCCl 18683 [2,0,0,0,0,0|1,0,1]=4 249 B4R0.2 CC[B+]CC 26091 [2,0,0,0,0,0|1,0,1]=4 250 B4R0.2 CNCCCl 35179 [2,0,0,0,0,0|2,0,0]=4 251 B4R0.2 CNCCN 4020 [2,0,0,0,0,0|2,0,0]=4 252 B4R0.2 COCC#N 28756 [2,0,0,0,0,0|1,0,1]=4 253 B4R0.2 COCCBr 2138 [2,0,0,0,0,0|1,0,0]=3 254 B4R0.2 COCCCl 1911 [2,0,0,0,0,0|1,0,0]=3 255 B4R0.2 COCCO 35138 [2,0,0,0,0,0|1,0,0]=3 256 B4R0.2 CSCCCl 35891 [2,0,0,0,0,0|1,1,0]=4 257 B4R0.2 CSCCN 19131 [2,0,0,0,0,0|1,1,0]=4 258 B4R0.2 CSCCO 10846 [2,0,0,0,0,0|1,1,0]=4 259 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|0,0,1]=3 260 B4R0.2 C\C=C\CO 21075 [2,0,0,0,0,0|1,0,1]=4 261 B4R0.2 N#CCC=O 18435 [2,0,0,0,0,0|1,0,1]=4 262 B6R0.1 C#CC(=O)OCC 4070 [1,1,0,0,0,0|0,0,1]=3 263 B6R0.1 C=CC(=O)OCC 24719 [1,1,0,0,0,0|0,0,1]=3 264 B6R0.1 CC#CC(=O)OC 12783 [1,1,0,0,0,0|0,0,2]=4 265 B6R0.1 CCOC(=N)CCl 44863 [1,1,0,0,0,0|1,0,0]=3 266 B6R0.1 CCOC(=O)C#N 26282 [1,1,0,0,0,0|0,0,1]=3 267 B6R0.1 CCOC(=O)C=O 27307 [1,1,0,0,0,0|0,0,1]=3 268 B6R0.1 CCOC(=O)CF 23757 [1,1,0,0,0,0|0,0,0]=2 269 B6R0.1 CCOC(=O)CN 10926 [1,1,0,0,0,0|0,0,0]=2 270 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|1,0,0]=3 271 B6R0.1 CC\C=C(/C)C=O 36081 [1,1,0,0,0,0|0,0,1]=3 272 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|1,0,0]=3 273 B6R0.1 COC(=O)CCBr 19970 [1,1,0,0,0,0|1,0,0]=3 274 B6R0.1 COC(=O)CCN 10900 [1,1,0,0,0,0|1,0,0]=3 275 B6R0.1 O=C(CBr)CCBr 35308 [1,1,0,0,0,0|1,0,0]=3 276 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [1,1,0,0,0,0|1,0,1]=4 277 B6R0.2 CC(=O)\C=C(/C)N 12810 [1,1,0,0,0,0|0,0,2]=4 278 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [1,1,0,0,0,0|2,0,0]=4 279 B6R0.2 CC(Cl)OC(=O)Cl 17418 [1,1,0,0,0,0|1,0,0]=3 280 B6R0.2 CC(N)CN(C)C 21318 [1,1,0,0,0,0|2,0,0]=4 281 B6R0.2 CC(O)CC(=O)O 13860 [1,1,0,0,0,0|1,0,0]=3 282 B6R0.2 CN(C)CC(=O)O 21520 [1,1,0,0,0,0|2,0,0]=4 283 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,1,0,0,0,0|1,0,0]=3 284 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [1,1,0,0,0,0|0,0,2]=4 285 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,1,0,0,0,0|1,0,0]=3 286 B6R0.2 C[C@H](N)CN(C)C 31826 [1,1,0,0,0,0|2,0,0]=4 287 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [1,1,0,0,0,0|0,0,2]=4 288 B6R0.3 CC(CN)C(=O)O 21922 [1,1,0,0,0,0|2,0,0]=4 289 B6R0.3 CC(CN)C(=O)O 30383 [1,1,0,0,0,0|2,0,0]=4 290 B6R0.3 CCC(=O)C(=O)O 24837 [1,1,0,0,0,0|1,0,1]=4 291 B6R0.3 CCC(=O)C(=O)[O-] 17406 [1,1,0,0,0,0|1,0,1]=4 292 B6R0.3 CCC(Br)C(=O)O 14564 [1,1,0,0,0,0|1,0,0]=3 293 B6R0.3 CCC(N)C(=O)O 27168 [1,1,0,0,0,0|1,0,0]=3 294 B6R0.3 CCN(C)C(=O)Cl 16066 [1,1,0,0,0,0|2,0,0]=4 295 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,1,0,0,0,0|1,0,0]=3 296 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,1,0,0,0,0|1,0,0]=3 297 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,1,0,0,0,0|1,0,0]=3 298 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,1,0,0,0,0|1,0,0]=3 299 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,1,0,0,0,0|1,0,0]=3 300 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|1,0,0]=3 301 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|1,0,0]=3 302 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,1,0,0,0,0|1,0,0]=3 303 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,1,0,0,0,0|1,0,0]=3 304 B6R0.3 CC[C@H](N)C(N)=O 28166 [1,1,0,0,0,0|1,0,0]=3 305 B6R0.3 CC[C@H](N)C(N)=O 5725 [1,1,0,0,0,0|1,0,0]=3 306 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,1,0,0,0,0|1,0,0]=3 307 B6R0.3 CN[C@@H](C)C(=O)O 24906 [1,1,0,0,0,0|2,0,0]=4 308 B6R0.3 COC(=O)C(C)=O 35415 [1,1,0,0,0,0|1,0,1]=4 309 B6R0.3 CON(C)C(C)=O 12775 [1,1,0,0,0,0|2,0,0]=4 310 B6R0.3 C[C@H](CO)C(=O)O 14230 [1,1,0,0,0,0|2,0,0]=4 311 B6R0.3 NC(=O)[C@@H](N)CO 26034 [1,1,0,0,0,0|2,0,0]=4 312 B6R0.3 NC(CO)C(=O)O 11003 [1,1,0,0,0,0|2,0,0]=4 313 B6R0.3 NC(CS)C(=O)O 12372 [1,1,0,0,0,0|2,0,0]=4 314 B6R0.3 NCC(N)C(=O)O 13822 [1,1,0,0,0,0|2,0,0]=4 315 B6R0.3 NCC(O)C(=O)O 23947 [1,1,0,0,0,0|2,0,0]=4 316 B6R0.3 NC[C@@H](N)C(=O)O 13823 [1,1,0,0,0,0|2,0,0]=4 317 B6R0.3 NC[C@H](N)C(=O)O 13356 [1,1,0,0,0,0|2,0,0]=4 318 B6R0.3 NC[C@H](N)C(=O)O 13818 [1,1,0,0,0,0|2,0,0]=4 319 B6R0.3 NC[C@H](O)C(=O)O 26012 [1,1,0,0,0,0|2,0,0]=4 320 B6R0.3 N[C@@H](CO)C(=O)O 10994 [1,1,0,0,0,0|2,0,0]=4 321 B6R0.3 N[C@@H](CS)C(=O)O 19006 [1,1,0,0,0,0|2,0,0]=4 322 B6R0.3 N[C@@H](CS)C(=O)O 19010 [1,1,0,0,0,0|2,0,0]=4 323 B6R0.3 N[C@@H](CS)C(=O)O 23844 [1,1,0,0,0,0|2,0,0]=4 324 B6R0.3 N[C@H](CO)C(=O)O 10704 [1,1,0,0,0,0|2,0,0]=4 325 B6R0.3 N[C@H](CS)C(=O)O 12314 [1,1,0,0,0,0|2,0,0]=4 326 B6R0.3 N[C@H](CS)C(=O)O 16838 [1,1,0,0,0,0|2,0,0]=4 327 B6R0.3 N[C@H](CS)C(=O)O 23177 [1,1,0,0,0,0|2,0,0]=4 328 B6R0.3 N[C@H](CS)C(=O)O 29024 [1,1,0,0,0,0|2,0,0]=4 329 B6R0.5 CCCP(=O)(O)O 35052 [1,1,0,0,0,0|2,0,0]=4 330 B6R0.5 CCCS(=O)(=O)Cl 24570 [1,1,0,0,0,0|2,0,0]=4 331 B6R0.5 CS(=O)(=O)CCN 35369 [1,1,0,0,0,0|2,0,0]=4 332 B6R0.6 C=COCCON 44715 [1,1,0,0,0,0|1,0,1]=4 333 B6R0.6 CC#CCCCO 13089 [1,1,0,0,0,0|1,0,1]=4 334 B6R0.6 CCCC#CCO 13064 [1,1,0,0,0,0|1,0,1]=4 335 B6R0.6 CCCCCC=O 3077 [1,1,0,0,0,0|1,0,0]=3 336 B6R0.6 CCCCCCBr 3776 [1,1,0,0,0,0|1,0,1]=4 337 B6R0.6 CCCCCCI 3945 [1,1,0,0,0,0|1,0,1]=4 338 B6R0.6 CCCCNCC 10254 [1,1,0,0,0,0|1,0,1]=4 339 B6R0.6 CCCCOCC 12525 [1,1,0,0,0,0|0,0,1]=3 340 B6R0.6 CCCOCCCl 14348 [1,1,0,0,0,0|0,0,1]=3 341 B6R0.6 CCC\C=C\CO 18917 [1,1,0,0,0,0|1,0,0]=3 342 B6R0.6 CCOCCC#N 24829 [1,1,0,0,0,0|0,0,2]=4 343 B6R0.6 CCOCCCO 1937 [1,1,0,0,0,0|0,0,1]=3 344 B6R0.6 COCCCCCl 1935 [1,1,0,0,0,0|2,0,0]=4 345 B6R0.6 COCCCCO 1938 [1,1,0,0,0,0|2,0,0]=4 346 B6R0.6 COCCOCCl 10093 [1,1,0,0,0,0|1,0,1]=4 347 B6R0.6 ClCCOCCCl 18689 [1,1,0,0,0,0|1,0,1]=4 348 B6R0.6 NCCOCCN 31824 [1,1,0,0,0,0|1,0,1]=4 349 B6R0.6 NCCOCCN 31825 [1,1,0,0,0,0|1,0,1]=4 350 B6R0.6 O=CCCCCCl 27418 [1,1,0,0,0,0|1,0,0]=3 351 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,2,0,0,0,0|2,0,0]=4 352 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,2,0,0,0,0|2,0,0]=4 353 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,2,0,0,0,0|2,0,0]=4 354 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,2,0,0,0,0|2,0,0]=4 355 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,2,0,0,0,0|2,0,0]=4 356 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,2,0,0,0,0|2,0,0]=4 357 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,2,0,0,0,0|1,0,1]=4 358 B8R0.5 CCOC(=O)CC(C)=O 14160 [0,2,0,0,0,0|1,0,1]=4 359 B8R0.5 COCC(C)OC(C)=O 4049 [0,2,0,0,0,0|0,0,0]=2 360 B8R0.16 COC(CC(C)=O)OC 13759 [0,2,0,0,0,0|2,0,0]=4 361 B8R0.19 CCC(=O)CC(=O)CC 21961 [0,2,0,0,0,0|1,0,1]=4 362 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,2,0,0,0,0|1,0,1]=4 363 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,2,0,0,0,0|1,0,0]=3 364 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,2,0,0,0,0|1,0,0]=3 365 B8R0.19 COC(=O)CC(O)CCl 21114 [0,2,0,0,0,0|2,0,0]=4 366 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [0,2,0,0,0,0|2,0,0]=4 367 B8R0.19 COC(=O)OC(=O)OC 13758 [0,2,0,0,0,0|1,0,1]=4 368 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [0,2,0,0,0,0|1,0,1]=4 369 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,2,0,0,0,0|1,0,1]=4 370 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,2,0,0,0,0|2,0,0]=4 371 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,2,0,0,0,0|2,0,0]=4 372 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,2,0,0,0,0|2,0,0]=4 373 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,2,0,0,0,0|2,0,0]=4 374 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,2,0,0,0,0|2,0,0]=4 375 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,2,0,0,0,0|2,0,0]=4 376 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,2,0,0,0,0|2,0,0]=4 377 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,2,0,0,0,0|2,0,0]=4 378 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,2,0,0,0,0|2,0,0]=4 379 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,2,0,0,0,0|2,0,0]=4 380 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,2,0,0,0,0|2,0,0]=4 381 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,2,0,0,0,0|2,0,0]=4 382 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,2,0,0,0,0|2,0,0]=4 383 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,2,0,0,0,0|2,0,0]=4 384 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,2,0,0,0,0|2,0,0]=4 385 B8R0.1 C=COC(=O)CCCC 13121 [0,2,0,0,0,0|1,0,1]=4 386 B8R0.1 CCOC(=O)CCCBr 3949 [0,2,0,0,0,0|2,0,0]=4 387 B8R0.1 CCOC(=O)CCCI 35852 [0,2,0,0,0,0|2,0,0]=4 388 B8R0.1 CCOC(=O)NCCCl 23479 [0,2,0,0,0,0|2,0,0]=4 389 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [0,2,0,0,0,0|1,0,0]=3 390 B8R0.3 CCOC(=O)C(=O)CBr 17198 [0,2,0,0,0,0|2,0,0]=4 391 B8R0.3 CCOC(=O)C(=O)CC 24313 [0,2,0,0,0,0|2,0,0]=4 392 B8R0.6 C=CC(=O)OCCCC 21089 [0,2,0,0,0,0|0,0,1]=3 393 B8R0.6 CCCSCC(=O)OC 28955 [0,2,0,0,0,0|0,1,0]=3 394 B8R0.6 COC(=O)CCCCN 31883 [0,2,0,0,0,0|1,0,0]=3 395 B8R0.8 C=C(C)C(=O)OCCCl 35876 [0,2,0,0,0,0|1,0,0]=3 396 B8R0.8 C=C(C)C(=O)OCCO 35748 [0,2,0,0,0,0|1,0,0]=3 397 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [0,2,0,0,0,0|2,0,0]=4 398 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [0,2,0,0,0,0|2,0,0]=4 399 B8R0.8 CSCCC(N)C(=O)O 20205 [0,2,0,0,0,0|2,0,0]=4 400 B8R0.8 CSCC[C@H](N)C(=O)O 14349 [0,2,0,0,0,0|2,0,0]=4 401 B8R0.8 CSCC[C@H](N)C(=O)O 18503 [0,2,0,0,0,0|2,0,0]=4 402 B8R0.8 C[Se]CC[C@H](N)C(=O)O 13834 [0,2,0,0,0,0|2,0,0]=4 403 B8R0.8 NCCCC(N)C(=O)O 36401 [0,2,0,0,0,0|2,0,0]=4 404 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [0,2,0,0,0,0|2,0,0]=4 405 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [0,2,0,0,0,0|2,0,0]=4 406 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [0,2,0,0,0,0|2,0,0]=4 407 B8R0.7 CC(=O)OCCCCCl 13100 [0,2,0,0,0,0|0,0,0]=2 408 B8R0.7 CCCCCCC(C)=O 26418 [0,2,0,0,0,0|1,0,0]=3 409 B8R0.7 COCCOCC(=O)Cl 36078 [0,2,0,0,0,0|1,0,0]=3 410 B8R0.7 COCCOCC(=O)O 31986 [0,2,0,0,0,0|1,0,0]=3 411 B8R0.7 NCCCCCC(=O)O 35821 [0,2,0,0,0,0|2,0,0]=4 412 B8R0.7 O=C(O)CCCCCBr 3777 [0,2,0,0,0,0|2,0,0]=4 413 B8R0.21 NCCCOP(=O)([O-])[O-] 10480 [0,2,0,0,0,0|2,0,0]=4 414 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,2,0,0,0,0|1,0,1]=4 415 B8R0.28 CC(C)CCCC(=O)O 36049 [0,2,0,0,0,0|2,0,0]=4 416 B8R0.28 CN(C)CCCC(=O)O 35953 [0,2,0,0,0,0|2,0,0]=4 417 B6R1.2 BrC1=CCCC1 29715 [1,0,0,1,0,0|1,0,1]=4 418 B6R1.2 CB1NCCO1 9360 [1,0,0,1,0,0|2,0,0]=4 419 B6R1.2 CC1=NCCC1 9412 [1,0,0,1,0,0|1,0,0]=3 420 B6R1.2 CC1=NCCN1 10179 [1,0,0,1,0,0|2,0,0]=4 421 B6R1.2 CC1CCCN1 11112 [1,0,0,1,0,0|1,0,1]=4 422 B6R1.2 CC1CCCN1 9410 [1,0,0,1,0,0|1,0,1]=4 423 B6R1.2 CC1CCCO1 10841 [1,0,0,1,0,0|0,0,2]=4 424 B6R1.2 CC1CCCS1 12832 [1,0,0,1,0,0|0,1,1]=4 425 B6R1.2 CN1CCCC1 11143 [1,0,0,1,0,0|2,0,0]=4 426 B6R1.2 C[C@@H]1CCCN1 11117 [1,0,0,1,0,0|1,0,1]=4 427 B6R1.2 C[C@@H]1CCCN1 15593 [1,0,0,1,0,0|1,0,1]=4 428 B6R1.2 C[C@H]1CCCN1 11115 [1,0,0,1,0,0|1,0,1]=4 429 B6R1.2 C[C@H]1CCCN1 15594 [1,0,0,1,0,0|1,0,1]=4 430 B6R1.2 NC1=NCCC1 32058 [1,0,0,1,0,0|2,0,0]=4 431 B6R1.2 NN1CCCC1 4032 [1,0,0,1,0,0|2,0,0]=4 432 B6R1.2 NN1CCCC1 9801 [1,0,0,1,0,0|2,0,0]=4 433 B6R1.2 O=C1C=CCC1 9803 [1,0,0,1,0,0|0,0,2]=4 434 B6R1.2 O=C1CC=CC1 12654 [1,0,0,1,0,0|0,0,2]=4 435 B6R1.2 O=C1CCCC1 30304 [1,0,0,1,0,0|0,0,0]=2 436 B6R1.2 O=C1CCCN1 19110 [1,0,0,1,0,0|1,0,0]=3 437 B6R1.2 O=C1CCNC1 21931 [1,0,0,1,0,0|1,0,0]=3 438 B6R1.2 O=C1CCOC1 15127 [1,0,0,1,0,0|1,0,0]=3 439 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|1,0,0]=3 440 B6R1.2 O=C1CNCN1 23395 [1,0,0,1,0,0|2,0,0]=4 441 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|1,0,0]=3 442 B6R1.2 O=C1NCCS1 14582 [1,0,0,1,0,0|1,1,0]=4 443 B6R1.2 O=S1CCCC1 12544 [1,0,0,1,0,0|1,0,0]=3 444 B6R1.2 O=S1OCCO1 1901 [1,0,0,1,0,0|2,0,0]=4 445 B6R1.2 OC1CCCC1 20387 [1,0,0,1,0,0|0,0,2]=4 446 B6R1.2 S=C1CCCN1 20272 [1,0,0,1,0,0|1,1,0]=4 447 B6R1.5 NC1CC(=O)C1 16442 [1,0,0,1,0,0|1,0,0]=3 448 B6R1.10 O=S1(=O)CCC1 25943 [1,0,0,1,0,0|2,0,0]=4 449 B6R1.11 CC(=O)C1CC1 16205 [1,0,0,1,0,0|0,0,0]=2 450 B6R1.11 N=C(N)C1CC1 9046 [1,0,0,1,0,0|2,0,0]=4 451 B6R1.11 NC(=O)C1CC1 21401 [1,0,0,1,0,0|1,0,0]=3 452 B6R1.11 NC(=S)C1CC1 29327 [1,0,0,1,0,0|1,1,0]=4 453 B6R1.11 O=C(Cl)C1CC1 10555 [1,0,0,1,0,0|1,0,0]=3 454 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|1,0,0]=3 455 B6R1.11 O=C([O-])C1CO1 26336 [1,0,0,1,0,0|2,0,0]=4 456 B6R1.1 C1=COCCC1 9508 [1,0,0,1,0,0|0,0,1]=3 457 B6R1.1 C1CCNCC1 21964 [1,0,0,1,0,0|1,0,1]=4 458 B6R1.1 C1CCNCC1 7701 [1,0,0,1,0,0|1,0,1]=4 459 B6R1.1 C1CCOCC1 9509 [1,0,0,1,0,0|0,0,1]=3 460 B6R1.1 C1CCSCC1 10562 [1,0,0,1,0,0|0,1,1]=4 461 B6R1.1 C1COCCN1 15002 [1,0,0,1,0,0|1,0,1]=4 462 B6R1.1 C1COCCN1 18231 [1,0,0,1,0,0|1,0,1]=4 463 B6R1.6 O=CC1CCC1 23840 [1,0,0,1,0,0|1,0,0]=3 464 B8R1.1 O=C1C=C[C@@H](CO)O1 7063 [0,1,0,1,0,0|1,0,1]=4 465 B8R1.1 O=C1CCC(CO)N1 21689 [0,1,0,1,0,0|2,0,0]=4 466 B8R1.1 O=C1CCC(CO)O1 21691 [0,1,0,1,0,0|1,0,0]=3 467 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,1,0,1,0,0|2,0,0]=4 468 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,1,0,1,0,0|2,0,0]=4 469 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,1,0,1,0,0|1,0,0]=3 470 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,1,0,1,0,0|2,0,0]=4 471 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,1,0,1,0,0|2,0,0]=4 472 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,1,0,1,0,0|1,0,0]=3 473 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,1,0,1,0,0|0,0,0]=2 474 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,1,0,1,0,0|1,0,0]=3 475 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,1,0,1,0,0|1,0,0]=3 476 B8R1.1 O=C1OCC(CO)O1 36276 [0,1,0,1,0,0|1,0,0]=3 477 B8R1.4 CN1CCNC(=O)C1 23318 [0,1,0,1,0,0|1,0,0]=3 478 B8R1.4 NC1=CC(=O)CCC1 14449 [0,1,0,1,0,0|1,0,1]=4 479 B8R1.4 NC1CCNC(=O)C1 22226 [0,1,0,1,0,0|1,0,0]=3 480 B8R1.4 O=C1CCCC(=O)C1 11104 [0,1,0,1,0,0|1,0,1]=4 481 B8R1.4 O=C1CCCC(=O)O1 36227 [0,1,0,1,0,0|0,0,1]=3 482 B8R1.4 O=C1CCNC(=O)C1 22543 [0,1,0,1,0,0|1,0,1]=4 483 B8R1.4 O=C1COCC(=O)C1 23922 [0,1,0,1,0,0|1,0,1]=4 484 B8R1.4 O=C1COCC(=O)O1 24329 [0,1,0,1,0,0|1,0,1]=4 485 B8R1.18 CC1CC(=O)N(C)C1 24945 [0,1,0,1,0,0|1,0,0]=3 486 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,1,0,1,0,0|1,0,1]=4 487 B8R1.34 CC(C)OC1CNC1 29388 [0,1,0,1,0,0|1,0,1]=4 488 B8R1.34 CC(C)OC1CNC1 29389 [0,1,0,1,0,0|1,0,1]=4 489 B8R1.40 NCC(=O)NC1CC1 16649 [0,1,0,1,0,0|1,0,0]=3 490 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,1,0,1,0,0|2,0,0]=4 491 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,1,0,1,0,0|2,0,0]=4 492 B8R1.51 CC1(C)CNC(=O)C1 25550 [0,1,0,1,0,0|1,0,0]=3 493 B8R1.51 CC1(C)CNC(=O)N1 34122 [0,1,0,1,0,0|2,0,0]=4 494 B8R1.51 CC1=NC(C)(C)CO1 24351 [0,1,0,1,0,0|1,0,0]=3 495 B8R1.2 NOC1CCCCO1 13867 [0,1,0,1,0,0|0,0,2]=4 496 B8R1.2 O=CC1CCCCC1 3082 [0,1,0,1,0,0|1,0,1]=4 497 B8R1.2 O=CC1CCCCN1 18309 [0,1,0,1,0,0|1,0,1]=4 498 B8R1.2 O=CC1CCCCN1 6773 [0,1,0,1,0,0|1,0,1]=4 499 B8R1.2 O=CN1CCCCC1 7728 [0,1,0,1,0,0|2,0,0]=4 500 B8R1.2 OCC1CCCCO1 9734 [0,1,0,1,0,0|0,0,2]=4 501 B8R1.3 CN1CCC(=O)CC1 8508 [0,1,0,1,0,0|2,0,0]=4 502 B8R1.3 O=C1CCC(=O)CC1 13686 [0,1,0,1,0,0|1,0,1]=4 503 B8R1.3 O=C1CCC(=O)NC1 20071 [0,1,0,1,0,0|1,0,1]=4 504 B8R1.3 O=C1CCC(O)CN1 20072 [0,1,0,1,0,0|1,0,0]=3 505 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,1,0,1,0,0|1,0,0]=3 506 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,1,0,1,0,0|1,0,0]=3 507 B8R1.5 CC1=NCCCN1C 14029 [0,1,0,1,0,0|2,0,0]=4 508 B8R1.5 CC1CCCCC1=O 15725 [0,1,0,1,0,0|1,0,0]=3 509 B8R1.5 CC1CNCCC1=O 15830 [0,1,0,1,0,0|2,0,0]=4 510 B8R1.5 CN1CCNCC1=O 23102 [0,1,0,1,0,0|2,0,0]=4 511 B8R1.5 NN1CCCCC1=O 18113 [0,1,0,1,0,0|1,0,0]=3 512 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,1,0,1,0,0|1,0,0]=3 513 B8R1.5 O=C1CCCCC1=O 13287 [0,1,0,1,0,0|1,0,0]=3 514 B8R1.5 O=C1CCCCC1Br 17636 [0,1,0,1,0,0|1,0,0]=3 515 B8R1.5 O=C1CCNCC1Br 14523 [0,1,0,1,0,0|2,0,0]=4 516 B8R1.5 O=C1CCOCC1F 26608 [0,1,0,1,0,0|2,0,0]=4 517 B8R1.22 O=C1CCCCCC1 15555 [0,1,0,1,0,0|1,0,0]=3 518 B8R1.22 O=C1CCCCCN1 32271 [0,1,0,1,0,0|1,0,0]=3 519 B8R1.22 O=C1CCCCCO1 15924 [0,1,0,1,0,0|0,0,0]=2 520 B8R1.22 O=C1CCCNCC1 17662 [0,1,0,1,0,0|1,0,0]=3 521 B8R1.38 COC(=O)C1CCC1 23839 [0,1,0,1,0,0|1,0,0]=3 522 B8R1.38 COC(=O)C1CCN1 23978 [0,1,0,1,0,0|2,0,0]=4 523 B8R1.38 COC(=O)C1CNC1 18800 [0,1,0,1,0,0|2,0,0]=4 524 B8R1.38 COC(=O)C1CNC1 23516 [0,1,0,1,0,0|2,0,0]=4 525 B8R1.50 CC1CCN(C)C1=O 24944 [0,1,0,1,0,0|2,0,0]=4 526 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,1,0,1,0,0|1,0,0]=3 527 B8R1.7 CC(=O)C1CCCC1 16480 [0,1,0,1,0,0|1,0,0]=3 528 B8R1.7 NC(=O)[C@@H]1CCCN1 13020 [0,1,0,1,0,0|2,0,0]=4 529 B8R1.7 NC(=O)[C@@H]1CCCN1 5667 [0,1,0,1,0,0|2,0,0]=4 530 B8R1.7 NC(=O)[C@H]1CCCN1 10997 [0,1,0,1,0,0|2,0,0]=4 531 B8R1.7 O=C(Cl)C1CCCC1 13237 [0,1,0,1,0,0|2,0,0]=4 532 B8R1.7 O=C(Cl)C1CCOC1 30317 [0,1,0,1,0,0|2,0,0]=4 533 B8R1.7 O=C(O)C1CCCC1 14153 [0,1,0,1,0,0|2,0,0]=4 534 B8R1.7 O=C(O)C1CCCN1 20613 [0,1,0,1,0,0|2,0,0]=4 535 B8R1.7 O=C(O)C1CCCO1 7088 [0,1,0,1,0,0|1,0,0]=3 536 B8R1.7 O=C(O)C1CCNC1 10439 [0,1,0,1,0,0|2,0,0]=4 537 B8R1.7 O=C(O)C1CCNC1 16223 [0,1,0,1,0,0|2,0,0]=4 538 B8R1.7 O=C(O)C1CCOC1 22077 [0,1,0,1,0,0|2,0,0]=4 539 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [0,1,0,1,0,0|1,0,0]=3 540 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [0,1,0,1,0,0|2,0,0]=4 541 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [0,1,0,1,0,0|2,0,0]=4 542 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [0,1,0,1,0,0|2,0,0]=4 543 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [0,1,0,1,0,0|1,0,0]=3 544 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [0,1,0,1,0,0|2,0,0]=4 545 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [0,1,0,1,0,0|2,0,0]=4 546 B8R1.72 O=S1(=O)CCCCN1 33754 [0,1,0,1,0,0|2,0,0]=4 547 B8R1.72 O=S1(=O)CCCCO1 35222 [0,1,0,1,0,0|1,0,0]=3 548 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,1,0,1,0,0|2,0,0]=4 549 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,1,0,1,0,0|2,0,0]=4 550 B8R1.54 CC(=O)C(=O)C1CC1 14769 [0,1,0,1,0,0|1,0,0]=3 551 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,1,0,1,0,0|2,0,0]=4 552 B8R1.78 NC1(C(=O)O)CCC1 13879 [0,1,0,1,0,0|2,0,0]=4 553 B8R1.78 NC1(C(=O)O)CCC1 19788 [0,1,0,1,0,0|2,0,0]=4 554 B8R1.78 O=C(O)C1(Br)CCC1 35338 [0,1,0,1,0,0|2,0,0]=4 555 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,1,0,1,0,0|2,0,0]=4