0 B7R0.4 C#CCCCC(=O)O 35033 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.4 CC(=O)CCCCCl 29051 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.4 CC(=O)O\C=C\CBr 28187 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.4 CC(C)CCCCBr 35107 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.4 CCCCCB(O)O 27260 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.4 CCCCCC(=O)Cl 21359 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.4 CCCCCC(C)O 3094 [0,0,0,0,0,0|1,0,2]=3 7 B7R0.4 CCCCC[C@@H](C)O 6739 [0,0,0,0,0,0|1,0,2]=3 8 B7R0.4 CCCCC[C@H](C)O 6736 [0,0,0,0,0,0|1,0,2]=3 9 B7R0.4 CCC\C=C\C(C)=O 18920 [0,0,0,0,0,0|1,0,1]=2 10 B7R0.4 CCO\C=C\C(=O)O 20958 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.4 COCCOC(=O)Cl 12774 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.4 NCCCCC(=O)O 18964 [0,0,0,0,0,0|3,0,0]=3 13 B7R0.4 NCCCCC(=O)O 31880 [0,0,0,0,0,0|3,0,0]=3 14 B7R0.4 O=C(Cl)CCCCBr 36169 [0,0,0,0,0,0|3,0,0]=3 15 B7R0.4 O=C(Cl)CCCCCl 10919 [0,0,0,0,0,0|3,0,0]=3 16 B7R0.4 O=C(O)CCCCBr 3843 [0,0,0,0,0,0|3,0,0]=3 17 B6R0.4 C#CCCC(=O)O 32190 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.4 C=C(C)CNCC 10272 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.4 C=CCCC(=O)O 20009 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.4 C=CCOC(=O)Cl 20427 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.4 CC(=O)CCCCl 17207 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.4 CC(=O)NCCN 19141 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.4 CC(=O)OCCBr 19081 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.4 CC(Br)CCCBr 12546 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.4 CCCCB(O)O 1765 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.4 CCCCC(=O)Cl 21358 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.4 CCCCC(=O)[O-] 27064 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.4 CCCC[C@@H](C)N 6753 [1,0,0,0,0,0|1,0,1]=3 29 B6R0.4 CCCC[C@@H](C)O 6730 [1,0,0,0,0,0|0,0,2]=3 30 B6R0.4 CCCC[C@H](C)N 6750 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.4 CCCC[C@H](C)O 6732 [1,0,0,0,0,0|0,0,2]=3 32 B6R0.4 CCNCC(=O)O 23122 [1,0,0,0,0,0|2,0,0]=3 33 B6R0.4 CC\C=C\C(C)=O 32068 [1,0,0,0,0,0|0,0,2]=3 34 B6R0.4 CN(C)CCCCl 20698 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.4 CNCCC(C)C 16229 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.4 CO\C=C\C(C)=O 28206 [1,0,0,0,0,0|1,0,2]=4 37 B6R0.4 O=C(Cl)CCCCl 32347 [1,0,0,0,0,0|2,0,0]=3 38 B6R0.4 O=C(O)CCCBr 3754 [1,0,0,0,0,0|2,0,0]=3 39 B6R0.4 O=C(O)CCCS 36247 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.6 C#CCCCCC 13058 [1,0,0,0,0,0|1,0,2]=4 41 B6R0.6 C=COCCON 44715 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.6 CC#CCCCO 13089 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.6 CCCCCC=O 3077 [1,0,0,0,0,0|1,0,0]=2 44 B6R0.6 CCCCCCBr 3776 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.6 CCCCCCI 3945 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.6 CCCCNCC 10254 [1,0,0,0,0,0|1,0,1]=3 47 B6R0.6 CCCCOCC 12525 [1,0,0,0,0,0|0,0,1]=2 48 B6R0.6 CCOCCC#N 24829 [1,0,0,0,0,0|1,0,2]=4 49 B6R0.6 CCOCCCO 1937 [1,0,0,0,0,0|1,0,1]=3 50 B6R0.6 COCCCCCl 1935 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.6 COCCCCO 1938 [1,0,0,0,0,0|3,0,0]=4 52 B6R0.6 COCCOCCl 10093 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.6 O=CCCCCCl 27418 [1,0,0,0,0,0|2,0,0]=3 54 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.5 CCOC(=O)CC(C)=O 14160 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.5 COCC(C)OC(C)=O 4049 [0,1,0,0,0,0|1,0,0]=2 57 B8R0.6 C=CC(=O)OCCCC 21089 [0,1,0,0,0,0|0,0,1]=2 58 B8R0.6 CCCSCC(=O)OC 28955 [0,1,0,0,0,0|2,0,0]=3 59 B8R0.6 COC(=O)CCCCN 31883 [0,1,0,0,0,0|2,0,0]=3 60 B8R0.7 CC(=O)OCCCCCl 13100 [0,1,0,0,0,0|0,0,0]=1 61 B8R0.7 CCCCCCC(C)=O 26418 [0,1,0,0,0,0|1,0,0]=2 62 B8R0.7 CCCCCCC(C)O 21480 [0,1,0,0,0,0|1,0,2]=4 63 B8R0.7 CCCCCC[C@@H](C)N 6754 [0,1,0,0,0,0|2,0,1]=4 64 B8R0.7 CCCCCC[C@@H](C)O 6072 [0,1,0,0,0,0|1,0,2]=4 65 B8R0.7 CCCCCC[C@H](C)N 6748 [0,1,0,0,0,0|2,0,1]=4 66 B8R0.7 CCCCCC[C@H](C)O 17259 [0,1,0,0,0,0|1,0,2]=4 67 B8R0.7 CCCCCC[C@H](C)O 6073 [0,1,0,0,0,0|1,0,2]=4 68 B8R0.7 COCCOCC(=O)Cl 36078 [0,1,0,0,0,0|2,0,0]=3 69 B8R0.7 COCCOCC(=O)O 31986 [0,1,0,0,0,0|2,0,0]=3 70 B8R0.7 N=C(N)NCCCCN 15220 [0,1,0,0,0,0|3,0,0]=4 71 B8R0.7 NCCCCCC(=O)O 35821 [0,1,0,0,0,0|2,0,0]=3 72 B8R0.7 O=C(O)CCCCCBr 3777 [0,1,0,0,0,0|2,0,0]=3 73 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [0,1,0,0,0,0|2,0,0]=3 74 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [0,1,0,0,0,0|2,0,0]=3 75 B8R0.8 CSCCC(N)C(=O)O 20205 [0,1,0,0,0,0|3,0,0]=4 76 B8R0.8 CSCC[C@H](N)C(=O)O 14349 [0,1,0,0,0,0|3,0,0]=4 77 B8R0.8 CSCC[C@H](N)C(=O)O 18503 [0,1,0,0,0,0|3,0,0]=4 78 B8R0.8 C[Se]CC[C@H](N)C(=O)O 13834 [0,1,0,0,0,0|3,0,0]=4 79 B8R0.8 NCCCC(N)C(=O)O 36401 [0,1,0,0,0,0|3,0,0]=4 80 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [0,1,0,0,0,0|3,0,0]=4 81 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [0,1,0,0,0,0|3,0,0]=4 82 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [0,1,0,0,0,0|3,0,0]=4 83 B8R0.21 CCCCCS(=O)(=O)[O-] 25498 [0,1,0,0,0,0|3,0,0]=4 84 B8R0.21 NCCCOP(=O)([O-])[O-] 10480 [0,1,0,0,0,0|3,0,0]=4 85 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,1,0,0,0,0|1,0,2]=4 86 B8R0.28 CC(C)CCCC(=O)O 36049 [0,1,0,0,0,0|2,0,0]=3 87 B8R0.28 CN(C)CCCC(=O)O 35953 [0,1,0,0,0,0|3,0,0]=4 88 B8R1.1 O=C1CCC(CO)N1 21689 [0,0,0,1,0,0|3,0,0]=4 89 B8R1.1 O=C1CCC(CO)O1 21691 [0,0,0,1,0,0|3,0,0]=4 90 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,0,0,1,0,0|3,0,0]=4 91 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,0,0,1,0,0|3,0,0]=4 92 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,0,0,1,0,0|3,0,0]=4 93 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,0,0,1,0,0|3,0,0]=4 94 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,0,0,1,0,0|3,0,0]=4 95 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,0,0,1,0,0|3,0,0]=4 96 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,0,0,1,0,0|1,0,0]=2 97 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,0,0,1,0,0|2,0,0]=3 98 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,0,0,1,0,0|2,0,0]=3 99 B8R1.1 O=C1OCC(CO)O1 36276 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.4 CC1CCNC(C)C1 6757 [0,0,0,1,0,0|2,0,1]=4 101 B8R1.4 CN1CCNC(=O)C1 23318 [0,0,0,1,0,0|2,0,0]=3 102 B8R1.4 C[C@H]1CCC[C@@H](C)N1 35553 [0,0,0,1,0,0|2,0,1]=4 103 B8R1.4 NC1CCNC(=O)C1 22226 [0,0,0,1,0,0|2,0,0]=3 104 B8R1.4 O=C1CCCC(=O)C1 11104 [0,0,0,1,0,0|2,0,1]=4 105 B8R1.4 O=C1CCNC(=O)C1 22543 [0,0,0,1,0,0|2,0,1]=4 106 B8R1.7 CC(=O)C1CCCC1 16480 [0,0,0,1,0,0|1,0,0]=2 107 B8R1.7 NC(=O)[C@@H]1CCCN1 13020 [0,0,0,1,0,0|3,0,0]=4 108 B8R1.7 NC(=O)[C@@H]1CCCN1 5667 [0,0,0,1,0,0|3,0,0]=4 109 B8R1.7 NC(=O)[C@H]1CCCN1 10997 [0,0,0,1,0,0|3,0,0]=4 110 B8R1.7 O=C(Cl)C1CCCC1 13237 [0,0,0,1,0,0|2,0,0]=3 111 B8R1.7 O=C(Cl)C1CCOC1 30317 [0,0,0,1,0,0|3,0,0]=4 112 B8R1.7 O=C(O)C1CCCC1 14153 [0,0,0,1,0,0|2,0,0]=3 113 B8R1.7 O=C(O)C1CCCN1 20613 [0,0,0,1,0,0|3,0,0]=4 114 B8R1.7 O=C(O)C1CCCO1 7088 [0,0,0,1,0,0|3,0,0]=4 115 B8R1.7 O=C(O)C1CCNC1 10439 [0,0,0,1,0,0|3,0,0]=4 116 B8R1.7 O=C(O)C1CCNC1 16223 [0,0,0,1,0,0|3,0,0]=4 117 B8R1.7 O=C(O)C1CCOC1 22077 [0,0,0,1,0,0|3,0,0]=4 118 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [0,0,0,1,0,0|3,0,0]=4 119 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [0,0,0,1,0,0|3,0,0]=4 120 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [0,0,0,1,0,0|3,0,0]=4 121 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [0,0,0,1,0,0|3,0,0]=4 122 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [0,0,0,1,0,0|3,0,0]=4 123 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [0,0,0,1,0,0|3,0,0]=4 124 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [0,0,0,1,0,0|3,0,0]=4 125 B8R1.22 O=C1CCCCCC1 15555 [0,0,0,1,0,0|1,0,0]=2 126 B8R1.22 O=C1CCCCCN1 32271 [0,0,0,1,0,0|1,0,0]=2 127 B8R1.22 O=C1CCCCCO1 15924 [0,0,0,1,0,0|0,0,0]=1 128 B8R1.22 O=C1CCCNCC1 17662 [0,0,0,1,0,0|2,0,0]=3 129 B8R1.34 CC(C)OC1CNC1 29388 [0,0,0,1,0,0|2,0,1]=4 130 B8R1.34 CC(C)OC1CNC1 29389 [0,0,0,1,0,0|2,0,1]=4 131 B8R1.72 CC1(O)CCCCC1 20381 [0,0,0,1,0,0|1,0,2]=4 132 B8R1.72 CC1(O)CCCCC1 26390 [0,0,0,1,0,0|1,0,2]=4 133 B8R1.72 C[Si]1(C)CCCCC1 27252 [0,0,0,1,0,0|2,1,0]=4 134 B8R1.72 O=S1(=O)CCCCN1 33754 [0,0,0,1,0,0|3,0,0]=4 135 B8R1.72 O=S1(=O)CCCCO1 35222 [0,0,0,1,0,0|2,0,0]=3 136 B5R0.1 CC(=O)NCO 11062 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.1 CCCC(=N)N 16315 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,0]=3 139 B5R0.1 CCCC(C)N 26317 [2,0,0,0,0,0|1,0,1]=4 140 B5R0.1 CCC[C@@H](C)O 6721 [2,0,0,0,0,0|0,0,2]=4 141 B5R0.1 CCC[C@H](C)O 6719 [2,0,0,0,0,0|0,0,2]=4 142 B5R0.1 CCOC(=S)[S-] 36079 [2,0,0,0,0,0|1,1,0]=4 143 B5R0.1 CCOC(C)=N 2020 [2,0,0,0,0,0|1,0,0]=3 144 B5R0.1 CCSC(C)=S 12459 [2,0,0,0,0,0|0,2,0]=4 145 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|2,0,0]=4 146 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|2,0,0]=4 147 B5R0.1 NCCC(N)=O 18936 [2,0,0,0,0,0|2,0,0]=4 148 B5R0.1 O=C(Cl)CCBr 31904 [2,0,0,0,0,0|2,0,0]=4 149 B5R0.1 O=C(Cl)CCCl 13691 [2,0,0,0,0,0|2,0,0]=4 150 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|2,0,0]=4 151 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|2,0,0]=4 152 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|2,0,0]=4 153 B5R0.2 C#CCCCC 13057 [2,0,0,0,0,0|0,0,2]=4 154 B5R0.2 C=COCCCl 17316 [2,0,0,0,0,0|1,0,1]=4 155 B5R0.2 CCCCCI 3960 [2,0,0,0,0,0|1,0,1]=4 156 B5R0.2 CCCNCC 10270 [2,0,0,0,0,0|1,0,1]=4 157 B5R0.2 CCOCCBr 12476 [2,0,0,0,0,0|1,0,1]=4 158 B5R0.2 CCOCCCl 1932 [2,0,0,0,0,0|1,0,1]=4 159 B5R0.2 CNCCCN 26279 [2,0,0,0,0,0|2,0,0]=4 160 B5R0.2 CNCCCO 30456 [2,0,0,0,0,0|2,0,0]=4 161 B5R0.2 CNCCNC 31976 [2,0,0,0,0,0|2,0,0]=4 162 B5R0.2 COCCC#N 24839 [2,0,0,0,0,0|1,0,1]=4 163 B5R0.2 COCCC=O 24309 [2,0,0,0,0,0|1,0,0]=3 164 B5R0.2 COCCCBr 11240 [2,0,0,0,0,0|1,0,0]=3 165 B5R0.2 COCCCCl 18632 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.2 COCCCN 16804 [2,0,0,0,0,0|1,0,0]=3 167 B5R0.2 COCCCO 1936 [2,0,0,0,0,0|1,0,0]=3 168 B5R0.2 COCCOC 18652 [2,0,0,0,0,0|1,0,0]=3 169 B7R0.2 CCC(=O)CC(C)=O 24813 [1,1,0,0,0,0|0,0,1]=3 170 B7R0.2 CCC(C)CC(=O)O 11272 [1,1,0,0,0,0|1,0,0]=3 171 B7R0.2 CCC(N)CC(=O)O 13448 [1,1,0,0,0,0|1,0,0]=3 172 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [1,1,0,0,0,0|1,0,0]=3 173 B7R0.2 CC[C@H](C)CC(=O)O 11273 [1,1,0,0,0,0|1,0,0]=3 174 B7R0.2 COC(=O)CC(C)=O 24182 [1,1,0,0,0,0|1,0,1]=4 175 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [1,1,0,0,0,0|2,0,0]=4 176 B7R0.2 NC[C@H](O)CC(=O)O 5722 [1,1,0,0,0,0|2,0,0]=4 177 B7R0.2 N[C@H](CO)CC(=O)O 30050 [1,1,0,0,0,0|2,0,0]=4 178 B7R0.2 N[C@H](CO)CC(=O)O 30146 [1,1,0,0,0,0|2,0,0]=4 179 B7R0.3 C=CCOC(=O)OC 26330 [1,1,0,0,0,0|0,0,2]=4 180 B7R0.3 CCCCC(Br)CBr 3891 [1,1,0,0,0,0|1,0,1]=4 181 B7R0.3 COC(=O)CCC#N 12831 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.3 COC(=O)CCC=O 29717 [1,1,0,0,0,0|1,0,1]=4 183 B7R0.5 CCCC(C)C(=O)Cl 21794 [1,1,0,0,0,0|1,0,0]=3 184 B7R0.5 CCCC(C)C(=O)O 2465 [1,1,0,0,0,0|1,0,0]=3 185 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,1,0,0,0,0|1,0,0]=3 186 B7R0.5 CCC[C@H](N)C(=O)O 5727 [1,1,0,0,0,0|1,0,0]=3 187 B7R0.5 NC(CCO)C(=O)O 13833 [1,1,0,0,0,0|2,0,0]=4 188 B7R0.5 NC(CCS)C(=O)O 19432 [1,1,0,0,0,0|2,0,0]=4 189 B7R0.5 NCCC(N)C(=O)O 13824 [1,1,0,0,0,0|2,0,0]=4 190 B7R0.5 NCCC(N)C(=O)O 14752 [1,1,0,0,0,0|2,0,0]=4 191 B7R0.5 NCCC(O)C(=O)O 23215 [1,1,0,0,0,0|2,0,0]=4 192 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [1,1,0,0,0,0|2,0,0]=4 193 B7R0.5 NCC[C@H](N)C(=O)O 35110 [1,1,0,0,0,0|2,0,0]=4 194 B7R0.5 NCC[C@H](O)C(=O)O 5719 [1,1,0,0,0,0|2,0,0]=4 195 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [1,1,0,0,0,0|2,0,0]=4 196 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [1,1,0,0,0,0|2,0,0]=4 197 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [1,1,0,0,0,0|2,0,0]=4 198 B7R0.5 N[C@H](CCO)C(=O)O 13826 [1,1,0,0,0,0|2,0,0]=4 199 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [1,1,0,0,0,0|2,0,0]=4 200 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [1,1,0,0,0,0|2,0,0]=4 201 B7R0.6 C=C(C)CCC(C)=O 25282 [1,1,0,0,0,0|0,0,1]=3 202 B7R0.6 CC(=O)CCC(=O)O 11206 [1,1,0,0,0,0|1,0,1]=4 203 B7R0.6 CC(=O)CNC(C)=O 16497 [1,1,0,0,0,0|1,0,1]=4 204 B7R0.6 CC(=O)OCC(=O)Cl 20920 [1,1,0,0,0,0|1,0,1]=4 205 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,1,0,0,0,0|1,0,0]=3 206 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [1,1,0,0,0,0|2,0,0]=4 207 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [1,1,0,0,0,0|0,0,2]=4 208 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,1,0,0,0,0|2,0,0]=4 209 B7R0.8 CCCCS(=O)(=O)[O-] 25545 [1,1,0,0,0,0|2,0,0]=4 210 B7R0.1 C=CCCCCCBr 26398 [1,1,0,0,0,0|1,0,1]=4 211 B7R0.1 C=CCCCCCCl 25249 [1,1,0,0,0,0|1,0,1]=4 212 B7R0.1 CCCCC#CCO 13065 [1,1,0,0,0,0|1,0,1]=4 213 B7R0.1 CCCCCCCBr 3775 [1,1,0,0,0,0|1,0,1]=4 214 B7R0.1 CCCCCCCI 3944 [1,1,0,0,0,0|1,0,1]=4 215 B7R0.1 CCCC\C=C\CO 18918 [1,1,0,0,0,0|1,0,0]=3 216 B7R0.1 CCOCCCCCl 1933 [1,1,0,0,0,0|0,0,1]=3 217 B7R0.1 O=CCCCCC=O 21301 [1,1,0,0,0,0|1,0,1]=4 218 B7R0.7 CCCC(N)CCC 12594 [1,1,0,0,0,0|1,0,1]=4 219 B9R0.4 CSCC[C@H](N)CC(=O)O 30081 [0,2,0,0,0,0|2,0,0]=4 220 B9R0.6 CCCC(N)C(O)C(=O)O 9691 [0,2,0,0,0,0|2,0,0]=4 221 B9R0.6 CCC[C@H](N)[C@H](O)C(=O)O 24508 [0,2,0,0,0,0|2,0,0]=4 222 B9R0.23 CC[C@@H](O)[C@@H](N)CC(=O)O 24539 [0,2,0,0,0,0|2,0,0]=4 223 B9R0.23 CC[C@@H](O)[C@H](N)CC(=O)O 24537 [0,2,0,0,0,0|2,0,0]=4 224 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 30096 [0,2,0,0,0,0|2,0,0]=4 225 B9R0.23 CC[C@H](O)[C@@H](N)CC(=O)O 24538 [0,2,0,0,0,0|2,0,0]=4 226 B9R0.23 CC[C@H](O)[C@H](N)CC(=O)O 24536 [0,2,0,0,0,0|2,0,0]=4 227 B9R0.53 CC(C)C[C@H](N)CC(=O)O 25245 [0,2,0,0,0,0|2,0,0]=4 228 B9R0.53 CC(C)C[C@H](N)CC(=O)O 30107 [0,2,0,0,0,0|2,0,0]=4 229 B9R0.5 CCCCCC(=O)OCC 15737 [0,2,0,0,0,0|1,0,0]=3 230 B9R0.5 CCOC(=O)CCCCBr 3955 [0,2,0,0,0,0|2,0,0]=4 231 B9R0.5 CCOC(=O)CCCCN 31885 [0,2,0,0,0,0|2,0,0]=4 232 B9R0.8 COC(=O)[C@@H](N)CCCN 18996 [0,2,0,0,0,0|2,0,0]=4 233 B9R0.8 COC(=O)[C@@H](N)CCSC 14925 [0,2,0,0,0,0|2,0,0]=4 234 B9R0.46 COC(=O)CCCCCBr 16910 [0,2,0,0,0,0|1,0,0]=3 235 B9R0.47 C=C(C)C(=O)NCCCN 23321 [0,2,0,0,0,0|2,0,0]=4 236 B9R0.47 C=C(F)C(=O)OCCCC 32379 [0,2,0,0,0,0|0,0,1]=3 237 B9R0.47 CN(C)C(=O)CCCCBr 36181 [0,2,0,0,0,0|2,0,0]=4 238 B9R0.47 NCCCCC(N)C(=O)O 12390 [0,2,0,0,0,0|2,0,0]=4 239 B9R0.47 NCCCCC(N)C(=O)O 12448 [0,2,0,0,0,0|2,0,0]=4 240 B9R0.47 NCCCC[C@@H](N)C(=O)O 13028 [0,2,0,0,0,0|2,0,0]=4 241 B9R0.47 NCCCC[C@@H](N)C(=O)O 17982 [0,2,0,0,0,0|2,0,0]=4 242 B9R0.47 NCCCC[C@@H](N)C(=O)O 6286 [0,2,0,0,0,0|2,0,0]=4 243 B9R0.47 NCCCC[C@@H](N)C(N)=O 35109 [0,2,0,0,0,0|2,0,0]=4 244 B9R0.47 NCCCC[C@H](N)C(=O)O 23203 [0,2,0,0,0,0|2,0,0]=4 245 B9R0.47 NCCCC[C@H](N)C(=O)O 36140 [0,2,0,0,0,0|2,0,0]=4 246 B9R0.47 NCCCC[C@H](N)C(=O)O 36361 [0,2,0,0,0,0|2,0,0]=4 247 B9R0.47 NCCCC[C@H](N)C(=O)O 7967 [0,2,0,0,0,0|2,0,0]=4 248 B9R0.47 N[C@@H](CCCCO)C(=O)O 29947 [0,2,0,0,0,0|2,0,0]=4 249 B9R0.2 CC(=O)OCCCCCCl 3676 [0,2,0,0,0,0|0,0,0]=2 250 B9R0.2 CCCCCCCC(=O)[O-] 12870 [0,2,0,0,0,0|2,0,0]=4 251 B9R0.2 C\C=C\C=C\COC(C)=O 13748 [0,2,0,0,0,0|0,0,2]=4 252 B9R0.48 CCOC(=O)CCC(C)=O 11220 [0,2,0,0,0,0|1,0,1]=4 253 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 29929 [0,2,0,0,0,0|2,0,0]=4 254 B9R0.7 CC(C)CC[C@H](N)C(=O)O 29928 [0,2,0,0,0,0|2,0,0]=4 255 B9R0.13 CCCCC(CC)C(=O)Cl 35126 [0,2,0,0,0,0|2,0,0]=4 256 B9R0.13 CCCCC(CC)C(=O)[O-] 25433 [0,2,0,0,0,0|2,0,0]=4 257 B9R0.13 CCCC[C@H](CO)C(=O)O 14233 [0,2,0,0,0,0|2,0,0]=4 258 B9R0.51 CCCCC(F)(F)C(=O)O 14260 [0,2,0,0,0,0|2,0,0]=4 259 B9R0.56 CC(=O)OCC[N+](C)(C)C 30313 [0,2,0,0,0,0|1,0,0]=3 260 B7R1.2 CC1=CC(=O)CC1 25608 [1,0,0,1,0,0|0,0,2]=4 261 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|0,0,0]=2 262 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|1,0,0]=3 263 B7R1.2 CN1CCC(=O)C1 20342 [1,0,0,1,0,0|1,0,0]=3 264 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|1,0,0]=3 265 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|1,0,0]=3 266 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|1,0,0]=3 267 B7R1.2 NC1CNC(=O)C1 31656 [1,0,0,1,0,0|2,0,0]=4 268 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,1,0,0|1,0,0]=3 269 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,1,0,0|1,0,0]=3 270 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,1,0,0|1,0,0]=3 271 B7R1.2 O=C1C[C@@H](O)CN1 6351 [1,0,0,1,0,0|2,0,0]=4 272 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,1,0,0|1,0,0]=3 273 B7R1.2 O=C1C[C@@H](S)CN1 26289 [1,0,0,1,0,0|2,0,0]=4 274 B7R1.2 O=C1C[C@H](O)CN1 19064 [1,0,0,1,0,0|2,0,0]=4 275 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,1,0,0|1,0,0]=3 276 B7R1.3 BrC1=CCCCC1 29716 [1,0,0,1,0,0|1,0,1]=4 277 B7R1.3 CC1CCCCN1 7704 [1,0,0,1,0,0|1,0,1]=4 278 B7R1.3 CN1CCCCC1 7703 [1,0,0,1,0,0|2,0,0]=4 279 B7R1.3 C[C@@H]1CCCCN1 14248 [1,0,0,1,0,0|1,0,1]=4 280 B7R1.3 C[C@H]1CCCCN1 15597 [1,0,0,1,0,0|1,0,1]=4 281 B7R1.3 NN1CCCCC1 23024 [1,0,0,1,0,0|2,0,0]=4 282 B7R1.3 NN1CCCCC1 23261 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.3 O=C1CCCCN1 16892 [1,0,0,1,0,0|1,0,0]=3 284 B7R1.3 O=C1CCCCO1 20208 [1,0,0,1,0,0|0,0,0]=2 285 B7R1.3 O=C1CCCNC1 24362 [1,0,0,1,0,0|1,0,0]=3 286 B7R1.3 O=C1CCCNC1 26624 [1,0,0,1,0,0|1,0,0]=3 287 B7R1.3 O=C1CCCOC1 15125 [1,0,0,1,0,0|1,0,0]=3 288 B7R1.3 O=C1CCCOC1 19912 [1,0,0,1,0,0|1,0,0]=3 289 B7R1.3 O=C1CCNCC1 6789 [1,0,0,1,0,0|1,0,0]=3 290 B7R1.3 O=C1CCNCC1 7756 [1,0,0,1,0,0|1,0,0]=3 291 B7R1.3 O=C1CCOCC1 9557 [1,0,0,1,0,0|1,0,0]=3 292 B7R1.3 O=C1CCSCC1 18603 [1,0,0,1,0,0|1,0,0]=3 293 B7R1.3 O=C1CNCCN1 23093 [1,0,0,1,0,0|2,0,0]=4 294 B7R1.3 O=C1CNCCN1 8557 [1,0,0,1,0,0|2,0,0]=4 295 B7R1.3 O=C1CNCCO1 27815 [1,0,0,1,0,0|1,0,0]=3 296 B7R1.3 O=C1COCCN1 25157 [1,0,0,1,0,0|2,0,0]=4 297 B7R1.3 O=C1COCCO1 14989 [1,0,0,1,0,0|1,0,0]=3 298 B7R1.3 O=C1NCCCN1 12422 [1,0,0,1,0,0|2,0,0]=4 299 B7R1.3 O=S1OCCCO1 21949 [1,0,0,1,0,0|2,0,0]=4 300 B7R1.14 CC1(O)CCCC1 29357 [1,0,0,1,0,0|0,0,2]=4 301 B7R1.14 C[Si]1(C)CCCC1 28986 [1,0,0,1,0,0|1,1,0]=4 302 B7R1.14 O=S1(=O)CCCC1 35244 [1,0,0,1,0,0|2,0,0]=4 303 B7R1.14 O=S1(=O)CCCO1 25432 [1,0,0,1,0,0|2,0,0]=4 304 B7R1.18 CC(O)C1CCC1 16458 [1,0,0,1,0,0|0,0,2]=4 305 B7R1.18 NC(=O)C1CNC1 29374 [1,0,0,1,0,0|2,0,0]=4 306 B7R1.18 NC(=O)C1CNC1 29375 [1,0,0,1,0,0|2,0,0]=4 307 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,1,0,0|1,0,0]=3 308 B7R1.18 O=C(O)C1CCN1 19101 [1,0,0,1,0,0|2,0,0]=4 309 B7R1.18 O=C(O)C1CCN1 24713 [1,0,0,1,0,0|2,0,0]=4 310 B7R1.18 O=C(O)C1CCO1 18479 [1,0,0,1,0,0|2,0,0]=4 311 B7R1.18 O=C(O)C1CNC1 10160 [1,0,0,1,0,0|2,0,0]=4 312 B7R1.18 O=C(O)C1CNC1 30447 [1,0,0,1,0,0|2,0,0]=4 313 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [1,0,0,1,0,0|2,0,0]=4 314 B7R1.20 O=C(O)CC1CC1 19703 [1,0,0,1,0,0|1,0,0]=3 315 B7R1.1 BrCC1CCOC1 24395 [1,0,0,1,0,0|1,0,1]=4 316 B7R1.1 CCN1CCCC1 36488 [1,0,0,1,0,0|1,0,1]=4 317 B7R1.1 CNC1CCOC1 15123 [1,0,0,1,0,0|1,0,1]=4 318 B7R1.1 CNC1CCOC1 24384 [1,0,0,1,0,0|1,0,1]=4 319 B7R1.1 CN[C@@H]1CCOC1 24382 [1,0,0,1,0,0|1,0,1]=4 320 B7R1.1 CN[C@@H]1CCOC1 24386 [1,0,0,1,0,0|1,0,1]=4 321 B7R1.1 CN[C@H]1CCOC1 24380 [1,0,0,1,0,0|1,0,1]=4 322 B7R1.1 CN[C@H]1CCOC1 24385 [1,0,0,1,0,0|1,0,1]=4 323 B7R1.1 NC[C@@H]1CCOC1 20493 [1,0,0,1,0,0|1,0,1]=4 324 B7R1.1 NC[C@H]1CCOC1 20502 [1,0,0,1,0,0|1,0,1]=4 325 B7R1.1 O=CC1CCCC1 27475 [1,0,0,1,0,0|1,0,0]=3 326 B7R1.1 O=CC1CCCO1 27177 [1,0,0,1,0,0|2,0,0]=4 327 B7R1.1 OCC1CCOC1 20510 [1,0,0,1,0,0|1,0,1]=4 328 B7R1.4 CC1CCNC1=O 18075 [1,0,0,1,0,0|1,0,0]=3 329 B7R1.4 CC1OCCC1=O 7120 [1,0,0,1,0,0|2,0,0]=4 330 B7R1.4 CC1OCCC1S 9972 [1,0,0,1,0,0|1,0,1]=4 331 B7R1.4 CN1CCCC1=O 17618 [1,0,0,1,0,0|2,0,0]=4 332 B7R1.4 NC1CCOC1=O 6982 [1,0,0,1,0,0|1,0,0]=3 333 B7R1.4 NC1CCSC1=O 26584 [1,0,0,1,0,0|1,1,0]=4 334 B7R1.4 N[C@@H]1CCNC1=O 24096 [1,0,0,1,0,0|2,0,0]=4 335 B7R1.4 N[C@@H]1CCOC1=O 14743 [1,0,0,1,0,0|1,0,0]=3 336 B7R1.4 N[C@H]1CCOC1=O 13830 [1,0,0,1,0,0|1,0,0]=3 337 B7R1.4 O=C1NCC[C@@H]1O 26213 [1,0,0,1,0,0|2,0,0]=4 338 B7R1.4 O=C1OCCC1Br 10714 [1,0,0,1,0,0|1,0,0]=3 339 B7R1.24 C1CNCCOC1 25220 [1,0,0,1,0,0|1,0,1]=4 340 B9R1.13 O=C(Cl)OC1CCCC1 25250 [0,1,0,1,0,0|1,0,0]=3 341 B9R1.13 O=C(O)CC1CCCO1 15380 [0,1,0,1,0,0|2,0,0]=4 342 B9R1.13 O=C(O)C[C@@H]1CCCN1 15697 [0,1,0,1,0,0|2,0,0]=4 343 B9R1.34 CC1CC(=O)CC(=O)C1 14279 [0,1,0,1,0,0|1,0,1]=4 344 B9R1.34 CC1CC(=O)CC(C)C1 35048 [0,1,0,1,0,0|1,0,0]=3 345 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O 23256 [0,1,0,1,0,0|2,0,0]=4 346 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 19520 [0,1,0,1,0,0|2,0,0]=4 347 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O 23258 [0,1,0,1,0,0|2,0,0]=4 348 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 23259 [0,1,0,1,0,0|2,0,0]=4 349 B9R1.41 N[C@H]1CCC[C@@H]1C(=O)O 27193 [0,1,0,1,0,0|2,0,0]=4 350 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O 23257 [0,1,0,1,0,0|2,0,0]=4 351 B9R1.48 O=C1CCCCC(=O)C1 20261 [0,1,0,1,0,0|1,0,1]=4 352 B9R1.66 CC1(C)CC(=O)CCO1 24423 [0,1,0,1,0,0|2,0,0]=4 353 B9R1.66 CC1(C)CCCC(=O)C1 27316 [0,1,0,1,0,0|1,0,0]=3 354 B9R1.137 CC(=O)CC(=O)C1CC1 21009 [0,1,0,1,0,0|1,0,1]=4 355 B9R1.1 CCN1CCC(=O)CC1 6784 [0,1,0,1,0,0|2,0,0]=4 356 B9R1.1 O=C1CCC(CO)CC1 20341 [0,1,0,1,0,0|2,0,0]=4 357 B9R1.5 CN1CCCCCC1=O 36383 [0,1,0,1,0,0|1,0,0]=3 358 B9R1.5 NC1CCCCNC1=O 20137 [0,1,0,1,0,0|1,0,0]=3 359 B9R1.5 N[C@@H]1CCCCNC1=O 30434 [0,1,0,1,0,0|1,0,0]=3 360 B9R1.5 N[C@H]1CCCCNC1=O 14097 [0,1,0,1,0,0|1,0,0]=3 361 B9R1.11 COC(=O)C1=CCCC1 2487 [0,1,0,1,0,0|1,0,1]=4 362 B9R1.11 COC(=O)C1CCCO1 2380 [0,1,0,1,0,0|2,0,0]=4 363 B9R1.11 COC(=O)C1CCNC1 18897 [0,1,0,1,0,0|2,0,0]=4 364 B9R1.11 COC(=O)[C@@H]1CCCN1 10887 [0,1,0,1,0,0|2,0,0]=4 365 B9R1.11 COC(=O)[C@@H]1CCNC1 20164 [0,1,0,1,0,0|2,0,0]=4 366 B9R1.11 COC(=O)[C@H]1CCCN1 10888 [0,1,0,1,0,0|2,0,0]=4 367 B9R1.11 NCC(=O)N1CCCC1 26419 [0,1,0,1,0,0|1,0,0]=3 368 B9R1.11 NCC(=S)N1CCCC1 11506 [0,1,0,1,0,0|1,1,0]=4 369 B9R1.49 CN1CCCC(=O)CC1 2442 [0,1,0,1,0,0|2,0,0]=4 370 B9R1.49 CN1CCCC(=O)CC1 2443 [0,1,0,1,0,0|2,0,0]=4 371 B9R1.80 COC(=O)CNC1CC1 30154 [0,1,0,1,0,0|2,0,0]=4 372 B9R1.89 O=CC1CCCCCC1 16219 [0,1,0,1,0,0|1,0,1]=4 373 B9R1.6 CC(=O)C1CCNCC1 23348 [0,1,0,1,0,0|1,0,0]=3 374 B9R1.6 CC(=O)C1CCOCC1 23581 [0,1,0,1,0,0|1,0,0]=3 375 B9R1.6 CC(=O)N1CCCCC1 7729 [0,1,0,1,0,0|1,0,0]=3 376 B9R1.6 CC(=O)N1CCNCC1 8565 [0,1,0,1,0,0|1,0,0]=3 377 B9R1.6 CC(=O)N1CCOCC1 35160 [0,1,0,1,0,0|1,0,0]=3 378 B9R1.6 NC(=O)C1CCCCN1 11795 [0,1,0,1,0,0|2,0,0]=4 379 B9R1.6 NC(=O)C1CCCNC1 11797 [0,1,0,1,0,0|2,0,0]=4 380 B9R1.6 NC(=O)C1CCNCC1 9754 [0,1,0,1,0,0|2,0,0]=4 381 B9R1.6 NC(=O)C1CCOCC1 9735 [0,1,0,1,0,0|2,0,0]=4 382 B9R1.6 O=C(Cl)C1CCCCC1 35229 [0,1,0,1,0,0|2,0,0]=4 383 B9R1.6 O=C(Cl)C1CCOCC1 12437 [0,1,0,1,0,0|2,0,0]=4 384 B9R1.6 O=C(Cl)N1CCOCC1 36111 [0,1,0,1,0,0|2,0,0]=4 385 B9R1.6 O=C(O)C1=CCCCO1 19588 [0,1,0,1,0,0|1,0,1]=4 386 B9R1.6 O=C(O)C1CCCCC1 10570 [0,1,0,1,0,0|2,0,0]=4 387 B9R1.6 O=C(O)C1CCCCN1 7628 [0,1,0,1,0,0|2,0,0]=4 388 B9R1.6 O=C(O)C1CCCCN1 7717 [0,1,0,1,0,0|2,0,0]=4 389 B9R1.6 O=C(O)C1CCCCO1 19589 [0,1,0,1,0,0|1,0,0]=3 390 B9R1.6 O=C(O)C1CCCNC1 6793 [0,1,0,1,0,0|2,0,0]=4 391 B9R1.6 O=C(O)C1CCCOC1 19540 [0,1,0,1,0,0|2,0,0]=4 392 B9R1.6 O=C(O)C1CCNCC1 7718 [0,1,0,1,0,0|2,0,0]=4 393 B9R1.6 O=C(O)C1CCOCC1 9730 [0,1,0,1,0,0|2,0,0]=4 394 B9R1.6 O=C(O)N1CCCCC1 6791 [0,1,0,1,0,0|2,0,0]=4 395 B9R1.6 O=C(O)[C@@H]1CCCCN1 5567 [0,1,0,1,0,0|2,0,0]=4 396 B9R1.6 O=C(O)[C@@H]1CCCNC1 5658 [0,1,0,1,0,0|2,0,0]=4 397 B9R1.6 O=C(O)[C@H]1CCCCN1 5635 [0,1,0,1,0,0|2,0,0]=4 398 B9R1.6 O=C(O)[C@H]1CCCNC1 5657 [0,1,0,1,0,0|2,0,0]=4 399 B9R1.35 CC(C)[C@@H]1COC(=O)N1 8176 [0,1,0,1,0,0|1,0,0]=3 400 B9R1.35 CC(C)[C@H]1COC(=O)N1 2450 [0,1,0,1,0,0|1,0,0]=3 401 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 18730 [0,1,0,1,0,0|2,0,0]=4 402 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 18731 [0,1,0,1,0,0|2,0,0]=4 403 B9R1.112 N[C@@H](CC1CC1)C(=O)O 17439 [0,1,0,1,0,0|2,0,0]=4 404 B9R1.112 N[C@H](CC1CC1)C(=O)O 29893 [0,1,0,1,0,0|2,0,0]=4 405 B9R1.163 CC(=O)C1(O)CCCC1 17644 [0,1,0,1,0,0|1,0,0]=3 406 B9R1.163 NC1(C(=O)O)CCCC1 13875 [0,1,0,1,0,0|2,0,0]=4 407 B9R1.163 O=C(O)C1(F)CCCC1 34790 [0,1,0,1,0,0|2,0,0]=4 408 B9R2.139 O=C1CCC2(CC2)N1 25552 [0,0,0,2,0,0|2,0,0]=4