0 B7R0.3 C=CCOC(=O)OC 26330 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.3 CCCCC(Br)CBr 3891 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.3 COC(=O)CCC#N 12831 [0,0,0,0,0,0|1,0,1]=2 3 B7R0.3 COC(=O)CCC=O 29717 [0,0,0,0,0,0|1,0,1]=2 4 B7R0.3 COC(=O)\C=C\CBr 26000 [0,0,0,0,0,0|1,0,2]=3 5 B7R0.3 COC(=O)\C=C\CBr 26406 [0,0,0,0,0,0|1,0,2]=3 6 B7R0.3 CO\C=C\C(=O)OC 26434 [0,0,0,0,0,0|1,0,2]=3 7 B6R0.1 C#CC(=O)OCC 4070 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.1 C=CC(=O)OCC 24719 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.1 CC#CC(=O)OC 12783 [1,0,0,0,0,0|0,0,2]=3 10 B6R0.1 CCOC(=O)C#N 26282 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.1 CCOC(=O)C=O 27307 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.1 CCOC(=O)CF 23757 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.1 CCOC(=O)CN 10926 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.1 CCOC(=O)NO 12451 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.1 CNCC(=O)OC 10901 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.1 COC(=O)CCBr 19970 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.1 COC(=O)CCN 10900 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.1 COC(=O)NC=O 23790 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.1 COC(=O)\C=C\F 12658 [1,0,0,0,0,0|1,0,2]=4 20 B6R0.1 COC(=O)\C=C\I 11669 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.1 COC(C)CCO 35942 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.1 O=C(CBr)CCBr 35308 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.4 C#CCCC(=O)O 32190 [1,0,0,0,0,0|0,0,2]=3 25 B6R0.4 C=C(C)CNCC 10272 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.4 C=CCCC(=O)O 20009 [1,0,0,0,0,0|0,0,2]=3 27 B6R0.4 CC(=O)CCCCl 17207 [1,0,0,0,0,0|1,0,0]=2 28 B6R0.4 CC(=O)NCCN 19141 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.4 CC(=O)OCCBr 19081 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.4 CC(Br)CCCBr 12546 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.4 CCCCB(O)O 1765 [1,0,0,0,0,0|1,0,1]=3 32 B6R0.4 CCCCC(=O)Cl 21358 [1,0,0,0,0,0|1,0,0]=2 33 B6R0.4 CCCCC(=O)[O-] 27064 [1,0,0,0,0,0|0,0,1]=2 34 B6R0.4 CCCC[C@@H](C)N 6753 [1,0,0,0,0,0|1,0,1]=3 35 B6R0.4 CCCC[C@@H](C)O 6730 [1,0,0,0,0,0|0,0,2]=3 36 B6R0.4 CCCC[C@H](C)N 6750 [1,0,0,0,0,0|1,0,1]=3 37 B6R0.4 CCCC[C@H](C)O 6732 [1,0,0,0,0,0|0,0,2]=3 38 B6R0.4 CCNCC(=O)O 23122 [1,0,0,0,0,0|1,0,0]=2 39 B6R0.4 CC\C=C\C(C)=O 32068 [1,0,0,0,0,0|0,0,2]=3 40 B6R0.4 CN(C)CCCCl 20698 [1,0,0,0,0,0|3,0,0]=4 41 B6R0.4 CNCCC(C)C 16229 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.4 COCCC(O)Br 10478 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.4 CO\C=C\C(C)=O 28206 [1,0,0,0,0,0|1,0,2]=4 44 B6R0.4 O=C(Cl)CCCCl 32347 [1,0,0,0,0,0|2,0,0]=3 45 B6R0.4 O=C(O)CCCBr 3754 [1,0,0,0,0,0|1,0,0]=2 46 B6R0.4 O=C(O)CCCS 36247 [1,0,0,0,0,0|1,0,0]=2 47 B6R0.6 C#CCCCCC 13058 [1,0,0,0,0,0|1,0,2]=4 48 B6R0.6 CC#CCCCO 13089 [1,0,0,0,0,0|2,0,1]=4 49 B6R0.6 CCCCCC=O 3077 [1,0,0,0,0,0|2,0,1]=4 50 B6R0.6 CCCCCCBr 3776 [1,0,0,0,0,0|2,0,1]=4 51 B6R0.6 CCCCCCI 3945 [1,0,0,0,0,0|2,0,1]=4 52 B6R0.6 CCCCNCC 10254 [1,0,0,0,0,0|2,0,0]=3 53 B6R0.6 CCCCOCC 12525 [1,0,0,0,0,0|2,0,0]=3 54 B6R0.6 CCC\C=C\CO 18917 [1,0,0,0,0,0|2,0,1]=4 55 B6R0.6 CCOCCCO 1937 [1,0,0,0,0,0|3,0,0]=4 56 B6R0.6 COCCCCCl 1935 [1,0,0,0,0,0|1,0,1]=3 57 B6R0.6 COCCCCO 1938 [1,0,0,0,0,0|1,0,1]=3 58 B6R0.6 COCCOCCl 10093 [1,0,0,0,0,0|2,0,1]=4 59 B8R0.1 C=COC(=O)CCCC 13121 [0,1,0,0,0,0|0,0,1]=2 60 B8R0.1 CCOC(=O)CCC#N 31621 [0,1,0,0,0,0|1,0,1]=3 61 B8R0.1 CCOC(=O)CCCBr 3949 [0,1,0,0,0,0|1,0,0]=2 62 B8R0.1 CCOC(=O)CCCI 35852 [0,1,0,0,0,0|1,0,0]=2 63 B8R0.1 CCOC(=O)NCCCl 23479 [0,1,0,0,0,0|2,0,0]=3 64 B8R0.1 CCOC(=O)\C=C\CBr 35147 [0,1,0,0,0,0|1,0,2]=4 65 B8R0.3 C=CC[C@@H](N)C(=O)OC 30168 [0,1,0,0,0,0|0,0,2]=3 66 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [0,1,0,0,0,0|0,0,0]=1 67 B8R0.3 CCOC(=O)C(=O)CC 24313 [0,1,0,0,0,0|2,0,1]=4 68 B8R0.6 C=CC(=O)OCCCC 21089 [0,1,0,0,0,0|1,0,1]=3 69 B8R0.6 CCCSCC(=O)OC 28955 [0,1,0,0,0,0|0,0,0]=1 70 B8R0.6 COC(=O)CCCCN 31883 [0,1,0,0,0,0|0,0,0]=1 71 B8R0.8 C=C(C)C(=O)OCCCl 35876 [0,1,0,0,0,0|3,0,0]=4 72 B8R0.8 C=C(C)C(=O)OCCO 35748 [0,1,0,0,0,0|3,0,0]=4 73 B8R0.9 COC(=O)CCC(=O)Cl 13239 [0,1,0,0,0,0|1,0,1]=3 74 B8R0.19 CCC(=O)CC(=O)CC 21961 [0,1,0,0,0,0|1,0,1]=3 75 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,1,0,0,0,0|0,0,1]=2 76 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,1,0,0,0,0|0,0,0]=1 77 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,1,0,0,0,0|0,0,0]=1 78 B8R0.19 COC(=O)CC(=O)CCl 11042 [0,1,0,0,0,0|1,0,1]=3 79 B8R0.19 COC(=O)CC(O)CCl 21114 [0,1,0,0,0,0|1,0,0]=2 80 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [0,1,0,0,0,0|1,0,0]=2 81 B8R0.19 COC(=O)OC(=O)OC 13758 [0,1,0,0,0,0|2,0,1]=4 82 B8R1.1 O=C1CCC(CO)N1 21689 [0,0,0,1,0,0|3,0,0]=4 83 B8R1.1 O=C1CCC(CO)O1 21691 [0,0,0,1,0,0|3,0,0]=4 84 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,0,0,1,0,0|3,0,0]=4 85 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,0,0,1,0,0|3,0,0]=4 86 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,0,0,1,0,0|3,0,0]=4 87 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,0,0,1,0,0|3,0,0]=4 88 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,0,0,1,0,0|3,0,0]=4 89 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,0,0,1,0,0|3,0,0]=4 90 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,0,0,1,0,0|1,0,0]=2 91 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,0,0,1,0,0|2,0,0]=3 92 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,0,0,1,0,0|2,0,0]=3 93 B8R1.1 O=C1OCC(CO)O1 36276 [0,0,0,1,0,0|2,0,0]=3 94 B8R1.2 CCC1CCCCN1 6758 [0,0,0,1,0,0|2,0,1]=4 95 B8R1.2 CCN1CCCCC1 7713 [0,0,0,1,0,0|3,0,0]=4 96 B8R1.2 CC[C@@H]1CCCCN1 15599 [0,0,0,1,0,0|2,0,1]=4 97 B8R1.2 CC[C@H]1CCCCN1 15598 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.2 COC1CCNCC1 8024 [0,0,0,1,0,0|2,0,1]=4 99 B8R1.2 NOC1CCCCO1 13867 [0,0,0,1,0,0|1,0,2]=4 100 B8R1.3 CN1CCC(=O)CC1 8508 [0,0,0,1,0,0|2,0,0]=3 101 B8R1.3 C[C@H]1CC[C@H](N)CC1 20721 [0,0,0,1,0,0|2,0,1]=4 102 B8R1.3 O=C1CCC(=O)CC1 13686 [0,0,0,1,0,0|2,0,1]=4 103 B8R1.3 O=C1CCC(=O)NC1 20071 [0,0,0,1,0,0|2,0,1]=4 104 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,0,1,0,0|2,0,0]=3 105 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,0,1,0,0|2,0,0]=3 107 B8R1.5 CC1=NCCCN1C 14029 [0,0,0,1,0,0|3,0,0]=4 108 B8R1.5 CC1CCCCC1=O 15725 [0,0,0,1,0,0|1,0,0]=2 109 B8R1.5 CC1CCCCC1O 10840 [0,0,0,1,0,0|1,0,2]=4 110 B8R1.5 CC1CNCCC1=O 15830 [0,0,0,1,0,0|2,0,0]=3 111 B8R1.5 CN1CCNCC1=O 23102 [0,0,0,1,0,0|2,0,0]=3 112 B8R1.5 NN1CCCCC1=O 18113 [0,0,0,1,0,0|2,0,0]=3 113 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,0,0,1,0,0|3,0,0]=4 114 B8R1.5 O=C1CCCCC1=O 13287 [0,0,0,1,0,0|2,0,0]=3 115 B8R1.5 O=C1CCCCC1Br 17636 [0,0,0,1,0,0|2,0,0]=3 116 B8R1.5 O=C1CCNCC1Br 14523 [0,0,0,1,0,0|3,0,0]=4 117 B8R1.5 O=C1CCOCC1F 26608 [0,0,0,1,0,0|3,0,0]=4 118 B8R1.22 O=C1CCCCCC1 15555 [0,0,0,1,0,0|1,0,0]=2 119 B8R1.22 O=C1CCCCCN1 32271 [0,0,0,1,0,0|1,0,0]=2 120 B8R1.22 O=C1CCCCCO1 15924 [0,0,0,1,0,0|0,0,0]=1 121 B8R1.22 O=C1CCCNCC1 17662 [0,0,0,1,0,0|2,0,0]=3 122 B8R1.38 COC(=O)C1CCC1 23839 [0,0,0,1,0,0|0,0,0]=1 123 B8R1.38 COC(=O)C1CCN1 23978 [0,0,0,1,0,0|1,0,0]=2 124 B8R1.38 COC(=O)C1CNC1 18800 [0,0,0,1,0,0|1,0,0]=2 125 B8R1.38 COC(=O)C1CNC1 23516 [0,0,0,1,0,0|1,0,0]=2 126 B8R1.40 NCC(=O)NC1CC1 16649 [0,0,0,1,0,0|3,0,0]=4 127 B8R1.50 CC1C(=O)CCC1=O 2206 [0,0,0,1,0,0|2,0,1]=4 128 B5R0.1 CC#CC(=O)O 16226 [2,0,0,0,0,0|0,0,2]=4 129 B5R0.1 CC(=O)NCO 11062 [2,0,0,0,0,0|2,0,0]=4 130 B5R0.1 CCCB(O)O 6019 [2,0,0,0,0,0|1,0,1]=4 131 B5R0.1 CCCC(=N)N 16315 [2,0,0,0,0,0|2,0,0]=4 132 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,0]=3 133 B5R0.1 CCCC(C)N 26317 [2,0,0,0,0,0|1,0,1]=4 134 B5R0.1 CCC[C@@H](C)O 6721 [2,0,0,0,0,0|0,0,2]=4 135 B5R0.1 CCC[C@H](C)O 6719 [2,0,0,0,0,0|0,0,2]=4 136 B5R0.1 CCOC(C)=N 2020 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.1 CCSC(C)=S 12459 [2,0,0,0,0,0|1,1,0]=4 138 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|1,0,0]=3 139 B5R0.1 N#CCC(=O)O 20139 [2,0,0,0,0,0|1,0,1]=4 140 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|1,0,0]=3 141 B5R0.1 NCCC(N)=O 18936 [2,0,0,0,0,0|2,0,0]=4 142 B5R0.1 O=C(Cl)CCBr 31904 [2,0,0,0,0,0|2,0,0]=4 143 B5R0.1 O=C(Cl)CCCl 13691 [2,0,0,0,0,0|2,0,0]=4 144 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|1,0,0]=3 145 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|1,0,0]=3 146 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|1,0,0]=3 147 B5R0.2 C#CCCCC 13057 [2,0,0,0,0,0|0,0,2]=4 148 B5R0.2 CCCC#CO 13063 [2,0,0,0,0,0|0,0,2]=4 149 B5R0.2 CCCCCI 3960 [2,0,0,0,0,0|1,0,1]=4 150 B5R0.2 CCCNCC 10270 [2,0,0,0,0,0|1,0,1]=4 151 B5R0.2 CNCCCN 26279 [2,0,0,0,0,0|2,0,0]=4 152 B5R0.2 CNCCCO 30456 [2,0,0,0,0,0|1,0,1]=4 153 B5R0.2 CNCCNC 31976 [2,0,0,0,0,0|2,0,0]=4 154 B5R0.2 COCCC#N 24839 [2,0,0,0,0,0|1,0,1]=4 155 B5R0.2 COCCC=O 24309 [2,0,0,0,0,0|1,0,0]=3 156 B5R0.2 COCCCBr 11240 [2,0,0,0,0,0|1,0,0]=3 157 B5R0.2 COCCCCl 18632 [2,0,0,0,0,0|1,0,0]=3 158 B5R0.2 COCCCN 16804 [2,0,0,0,0,0|1,0,0]=3 159 B5R0.2 COCCCO 1936 [2,0,0,0,0,0|1,0,0]=3 160 B5R0.2 COCCOC 18652 [2,0,0,0,0,0|1,0,0]=3 161 B5R0.2 OCCCCCl 17292 [2,0,0,0,0,0|1,0,1]=4 162 B5R0.2 OCCCCCl 23235 [2,0,0,0,0,0|1,0,1]=4 163 B5R0.2 O\C=C\CCO 35113 [2,0,0,0,0,0|1,0,1]=4 164 B5R0.3 C#CC(=O)OC 13736 [2,0,0,0,0,0|0,0,2]=4 165 B5R0.3 COC(=O)CN 10899 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.3 COC(=O)CS 10788 [2,0,0,0,0,0|1,0,0]=3 167 B5R0.3 COC(=O)NN 17404 [2,0,0,0,0,0|2,0,0]=4 168 B7R0.2 CCC(=O)CC(C)=O 24813 [1,1,0,0,0,0|1,0,1]=4 169 B7R0.2 COC(=O)C=C(C)C 35911 [1,1,0,0,0,0|0,0,2]=4 170 B7R0.2 COC(=O)CC(C)=O 24182 [1,1,0,0,0,0|0,0,1]=3 171 B7R0.2 COC(=O)CC(N)=S 16742 [1,1,0,0,0,0|1,0,1]=4 172 B7R0.2 COC(=O)C[C@@H](C)O 13967 [1,1,0,0,0,0|0,0,0]=2 173 B7R0.2 COC(=O)C[C@H](C)O 13965 [1,1,0,0,0,0|0,0,0]=2 174 B7R0.2 COC(=O)\C=C(/C)N 15699 [1,1,0,0,0,0|0,0,2]=4 175 B7R0.5 CCOC(=O)C(C)F 13697 [1,1,0,0,0,0|2,0,0]=4 176 B7R0.5 CCOC(=O)C(C)N 10928 [1,1,0,0,0,0|2,0,0]=4 177 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [1,1,0,0,0,0|2,0,0]=4 178 B7R0.5 CCOC(=O)[C@H](C)N 12964 [1,1,0,0,0,0|2,0,0]=4 179 B7R0.5 CCOC(=O)[C@H](C)O 26157 [1,1,0,0,0,0|2,0,0]=4 180 B7R0.7 C=C(OCC)OCC 32224 [1,1,0,0,0,0|2,0,0]=4 181 B7R0.7 CC#CC(=O)OCC 45161 [1,1,0,0,0,0|0,0,2]=4 182 B7R0.7 CCOC(=O)CCBr 25427 [1,1,0,0,0,0|1,0,0]=3 183 B7R0.7 CCOC(=O)CCN 10927 [1,1,0,0,0,0|1,0,0]=3 184 B7R0.7 CCOC(=O)CNC 10917 [1,1,0,0,0,0|1,0,0]=3 185 B7R0.7 CCOC(=O)CNN 2459 [1,1,0,0,0,0|2,0,0]=4 186 B7R0.7 O=C(CCCl)CCCl 2482 [1,1,0,0,0,0|2,0,0]=4 187 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [1,1,0,0,0,0|1,0,1]=4 188 B7R0.10 C=C(CBr)C(=O)OC 17371 [1,1,0,0,0,0|1,0,1]=4 189 B7R0.10 C=C(CCl)C(=O)OC 17372 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.10 C=C(CO)C(=O)OC 17373 [1,1,0,0,0,0|1,0,1]=4 191 B7R0.10 CCC(Br)C(=O)OC 20191 [1,1,0,0,0,0|0,0,0]=2 192 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [1,1,0,0,0,0|0,0,0]=2 193 B7R0.10 COC(=O)C(Cl)CCl 24797 [1,1,0,0,0,0|1,0,0]=3 194 B7R0.10 COC(=O)C(N)CO 10908 [1,1,0,0,0,0|1,0,0]=3 195 B7R0.10 COC(=O)C(O)OC 17980 [1,1,0,0,0,0|1,0,0]=3 196 B7R0.10 COC(=O)[C@@H](N)CO 10895 [1,1,0,0,0,0|1,0,0]=3 197 B7R0.10 COC(=O)[C@@H](N)CS 10881 [1,1,0,0,0,0|1,0,0]=3 198 B7R0.10 COC(=O)[C@H](N)CO 10896 [1,1,0,0,0,0|1,0,0]=3 199 B7R0.4 C#CCCCC(=O)O 35033 [1,1,0,0,0,0|0,0,1]=3 200 B7R0.4 C=CCNCC(=O)O 22903 [1,1,0,0,0,0|0,0,2]=4 201 B7R0.4 CC(=O)CCCCCl 29051 [1,1,0,0,0,0|0,0,0]=2 202 B7R0.4 CC(C)CCCCBr 35107 [1,1,0,0,0,0|1,0,1]=4 203 B7R0.4 CCCCCB(O)O 27260 [1,1,0,0,0,0|1,0,1]=4 204 B7R0.4 CCCCCC(=O)Cl 21359 [1,1,0,0,0,0|1,0,0]=3 205 B7R0.4 CCCCCC(C)O 3094 [1,1,0,0,0,0|0,0,2]=4 206 B7R0.4 CCCCC[C@@H](C)O 6739 [1,1,0,0,0,0|0,0,2]=4 207 B7R0.4 CCCCC[C@H](C)O 6736 [1,1,0,0,0,0|0,0,2]=4 208 B7R0.4 CCC\C=C\C(C)=O 18920 [1,1,0,0,0,0|0,0,1]=3 209 B7R0.4 CCO\C=C\C(=O)O 20958 [1,1,0,0,0,0|0,0,2]=4 210 B7R0.4 COCCOC(=O)Cl 12774 [1,1,0,0,0,0|2,0,0]=4 211 B7R0.4 NCCCCC(=O)O 18964 [1,1,0,0,0,0|0,0,0]=2 212 B7R0.4 NCCCCC(=O)O 31880 [1,1,0,0,0,0|0,0,0]=2 213 B7R0.4 O=C(Cl)CCCCBr 36169 [1,1,0,0,0,0|1,0,0]=3 214 B7R0.4 O=C(Cl)CCCCCl 10919 [1,1,0,0,0,0|1,0,0]=3 215 B7R0.4 O=C(O)CCCCBr 3843 [1,1,0,0,0,0|0,0,0]=2 216 B7R0.6 C=C(C)CCC(C)=O 25282 [1,1,0,0,0,0|0,0,1]=3 217 B7R0.6 CC(=O)CCC(=O)O 11206 [1,1,0,0,0,0|0,0,1]=3 218 B7R0.6 CC(=O)CNC(C)=O 16497 [1,1,0,0,0,0|1,0,1]=4 219 B7R0.6 CC(=O)NCC(=O)O 8849 [1,1,0,0,0,0|1,0,1]=4 220 B7R0.6 CC(C)CCB(O)O 29488 [1,1,0,0,0,0|1,0,1]=4 221 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,1,0,0,0,0|1,0,0]=3 222 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [1,1,0,0,0,0|0,0,2]=4 223 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,1,0,0,0,0|1,0,0]=3 224 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [1,1,0,0,0,0|2,0,0]=4 225 B7R0.8 CCCCS(=O)(=O)[O-] 25545 [1,1,0,0,0,0|1,0,1]=4 226 B7R0.8 NCCCP(=O)(O)O 10325 [1,1,0,0,0,0|2,0,0]=4 227 B7R0.8 NCCCS(=O)(=O)O 18251 [1,1,0,0,0,0|2,0,0]=4 228 B7R0.1 CCCCC#CCO 13065 [1,1,0,0,0,0|1,0,1]=4 229 B7R0.1 CCCCCCCBr 3775 [1,1,0,0,0,0|1,0,1]=4 230 B7R0.1 CCCCCCCI 3944 [1,1,0,0,0,0|1,0,1]=4 231 B7R0.1 CCCC\C=C\CO 18918 [1,1,0,0,0,0|1,0,0]=3 232 B7R0.1 CCOCCCCCl 1933 [1,1,0,0,0,0|1,0,1]=4 233 B9R0.5 CCCCCC(=O)OCC 15737 [0,2,0,0,0,0|0,0,0]=2 234 B9R0.5 CCOC(=O)CCCCBr 3955 [0,2,0,0,0,0|0,0,0]=2 235 B9R0.5 CCOC(=O)CCCCN 31885 [0,2,0,0,0,0|0,0,0]=2 236 B9R0.5 CCOC(=O)CCN=C=O 30451 [0,2,0,0,0,0|1,0,1]=4 237 B9R0.5 CCO\C=C\C(=O)OCC 12909 [0,2,0,0,0,0|0,0,2]=4 238 B9R0.5 CCO\C=C\C(=O)OCC 27595 [0,2,0,0,0,0|0,0,2]=4 239 B9R0.8 COC(=O)[C@@H](N)CCCN 18996 [0,2,0,0,0,0|0,0,0]=2 240 B9R0.8 COC(=O)[C@@H](N)CCSC 14925 [0,2,0,0,0,0|0,0,0]=2 241 B9R0.18 O=C(CCCCl)CCCCl 13593 [0,2,0,0,0,0|2,0,0]=4 242 B9R0.34 CCOC(=O)C[C@@H](O)CCl 5919 [0,2,0,0,0,0|1,0,0]=3 243 B9R0.34 CCOC(=O)C[C@H](O)CC 15561 [0,2,0,0,0,0|0,0,0]=2 244 B9R0.34 CCOC(=O)C[C@H](O)CCl 5783 [0,2,0,0,0,0|1,0,0]=3 245 B9R0.34 CCOC(=O)C[C@H](O)CI 31814 [0,2,0,0,0,0|1,0,0]=3 246 B9R0.34 COCC(=O)CC(=O)OC 10473 [0,2,0,0,0,0|0,0,1]=3 247 B9R0.35 CCC[C@@H](N)C(=O)OCC 34971 [0,2,0,0,0,0|0,0,0]=2 248 B9R0.35 CCC[C@H](N)C(=O)OCC 34972 [0,2,0,0,0,0|0,0,0]=2 249 B9R0.35 CCOC(=N)C(=O)OCC 35840 [0,2,0,0,0,0|1,0,1]=4 250 B9R0.48 CCOC(=O)CCC(=O)Cl 44764 [0,2,0,0,0,0|1,0,1]=4 251 B9R0.48 CCOC(=O)CCC(C)=O 11220 [0,2,0,0,0,0|0,0,1]=3 252 B9R0.48 CCOC(=O)CC[N+](=O)[O-] 27586 [0,2,0,0,0,0|2,0,0]=4 253 B9R0.23 CCC(=O)C(C)CN(C)C 44881 [0,2,0,0,0,0|2,0,0]=4 254 B9R0.23 COC(=O)C(N)CC(=O)O 25026 [0,2,0,0,0,0|1,0,1]=4 255 B9R0.23 COC(=O)[C@@H](N)CC(=O)O 13176 [0,2,0,0,0,0|1,0,1]=4 256 B9R0.23 COC(=O)[C@@H](N)CC(C)C 10892 [0,2,0,0,0,0|0,0,0]=2 257 B9R0.23 COC(=O)[C@@H](N)CC(N)=O 18984 [0,2,0,0,0,0|1,0,1]=4 258 B9R0.23 COC(=O)[C@H](N)CC(=O)O 25017 [0,2,0,0,0,0|1,0,1]=4 259 B9R0.23 COC(=O)[C@H](N)CC(C)C 10893 [0,2,0,0,0,0|0,0,0]=2 260 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC 10894 [0,2,0,0,0,0|0,0,0]=2 261 B9R0.27 COC(=O)C(Br)C(Br)CBr 13761 [0,2,0,0,0,0|1,0,0]=3 262 B9R0.27 COC(=O)C(Cl)C(=O)OC 20431 [0,2,0,0,0,0|1,0,1]=4 263 B9R0.27 COC(=O)C(F)C(=O)OC 2148 [0,2,0,0,0,0|1,0,1]=4 264 B9R0.1 COC(=O)CCCC(=O)Cl 14033 [0,2,0,0,0,0|0,0,1]=3 265 B9R0.46 COC(=O)CCCCCBr 16910 [0,2,0,0,0,0|0,0,0]=2 266 B9R0.47 C=C(C)C(=O)NCCCN 23321 [0,2,0,0,0,0|2,0,0]=4 267 B9R0.47 C=C(F)C(=O)OCCCC 32379 [0,2,0,0,0,0|1,0,1]=4 268 B9R0.47 C=CCCCC(=O)N(C)C 36182 [0,2,0,0,0,0|1,0,1]=4 269 B9R0.47 CN(C)C(=O)CCCCBr 36181 [0,2,0,0,0,0|1,0,0]=3 270 B9R0.13 CCCCC(CC)C(=O)Cl 35126 [0,2,0,0,0,0|1,0,1]=4 271 B9R0.13 CCCCC(CC)C(=O)[O-] 25433 [0,2,0,0,0,0|1,0,1]=4 272 B9R0.42 COC(=O)C[C@H](C)C(=O)O 23241 [0,2,0,0,0,0|1,0,1]=4 273 B9R0.42 COC(=O)C[C@H](N)C(=O)O 14916 [0,2,0,0,0,0|1,0,1]=4 274 B9R0.21 COC(=O)CCS(=O)(=O)Cl 18906 [0,2,0,0,0,0|2,0,0]=4 275 B9R0.26 COC(=O)CC(OC)OC 20228 [0,2,0,0,0,0|1,0,0]=3 276 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|0,0,0]=2 277 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|1,0,0]=3 278 B7R1.2 CN1CCC(=O)C1 20342 [1,0,0,1,0,0|2,0,0]=4 279 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|2,0,0]=4 280 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|1,0,0]=3 281 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|1,0,0]=3 282 B7R1.2 NC1CNC(=O)C1 31656 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,1,0,0|1,0,0]=3 284 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,1,0,0|1,0,0]=3 285 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,1,0,0|1,0,0]=3 286 B7R1.2 O=C1C[C@@H](O)CN1 6351 [1,0,0,1,0,0|2,0,0]=4 287 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,1,0,0|1,0,0]=3 288 B7R1.2 O=C1C[C@@H](S)CN1 26289 [1,0,0,1,0,0|2,0,0]=4 289 B7R1.2 O=C1C[C@H](O)CN1 19064 [1,0,0,1,0,0|2,0,0]=4 290 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,1,0,0|1,0,0]=3 291 B7R1.3 BrC1=CCCCC1 29716 [1,0,0,1,0,0|2,0,0]=4 292 B7R1.3 O=C1CCCCN1 16892 [1,0,0,1,0,0|1,0,0]=3 293 B7R1.3 O=C1CCCCO1 20208 [1,0,0,1,0,0|0,0,0]=2 294 B7R1.3 O=C1CCCNC1 24362 [1,0,0,1,0,0|2,0,0]=4 295 B7R1.3 O=C1CCCNC1 26624 [1,0,0,1,0,0|2,0,0]=4 296 B7R1.3 O=C1CCCOC1 15125 [1,0,0,1,0,0|2,0,0]=4 297 B7R1.3 O=C1CCCOC1 19912 [1,0,0,1,0,0|2,0,0]=4 298 B7R1.3 O=C1CCNCC1 6789 [1,0,0,1,0,0|2,0,0]=4 299 B7R1.3 O=C1CCNCC1 7756 [1,0,0,1,0,0|2,0,0]=4 300 B7R1.3 O=C1CCOCC1 9557 [1,0,0,1,0,0|2,0,0]=4 301 B7R1.3 O=C1CCSCC1 18603 [1,0,0,1,0,0|2,0,0]=4 302 B7R1.3 O=C1CNCCN1 23093 [1,0,0,1,0,0|2,0,0]=4 303 B7R1.3 O=C1CNCCN1 8557 [1,0,0,1,0,0|2,0,0]=4 304 B7R1.3 O=C1CNCCO1 27815 [1,0,0,1,0,0|1,0,0]=3 305 B7R1.3 O=C1COCCN1 25157 [1,0,0,1,0,0|2,0,0]=4 306 B7R1.3 O=C1COCCO1 14989 [1,0,0,1,0,0|1,0,0]=3 307 B7R1.3 O=C1NCCCN1 12422 [1,0,0,1,0,0|2,0,0]=4 308 B7R1.3 O=S1OCCCO1 21949 [1,0,0,1,0,0|2,0,0]=4 309 B7R1.4 CC1CCNC1=O 18075 [1,0,0,1,0,0|2,0,0]=4 310 B7R1.4 CC1OCCC1=O 7120 [1,0,0,1,0,0|2,0,0]=4 311 B7R1.4 CN1CCCC1=O 17618 [1,0,0,1,0,0|1,0,0]=3 312 B7R1.4 NN1CCCC1=O 26204 [1,0,0,1,0,0|2,0,0]=4 313 B7R1.22 COC(=O)C1CC1 11835 [1,0,0,1,0,0|0,0,0]=2 314 B7R1.22 COC(=O)C1CO1 35239 [1,0,0,1,0,0|1,0,0]=3 315 B7R1.22 COC(=O)[C@H]1CO1 36331 [1,0,0,1,0,0|1,0,0]=3 316 B7R1.22 O=C(CBr)C1CC1 21100 [1,0,0,1,0,0|2,0,0]=4 317 B7R1.14 CC1(O)CCCC1 29357 [1,0,0,1,0,0|0,0,2]=4 318 B7R1.14 C[Si]1(C)CCCC1 28986 [1,0,0,1,0,0|1,1,0]=4 319 B7R1.14 O=S1(=O)CCCC1 35244 [1,0,0,1,0,0|1,0,1]=4 320 B7R1.18 CC(O)C1CCC1 16458 [1,0,0,1,0,0|0,0,2]=4 321 B7R1.18 NC(=O)C1CNC1 29374 [1,0,0,1,0,0|2,0,0]=4 322 B7R1.18 NC(=O)C1CNC1 29375 [1,0,0,1,0,0|2,0,0]=4 323 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,1,0,0|0,0,0]=2 324 B7R1.18 O=C(O)C1CCN1 19101 [1,0,0,1,0,0|1,0,0]=3 325 B7R1.18 O=C(O)C1CCN1 24713 [1,0,0,1,0,0|1,0,0]=3 326 B7R1.18 O=C(O)C1CCO1 18479 [1,0,0,1,0,0|1,0,0]=3 327 B7R1.18 O=C(O)C1CNC1 10160 [1,0,0,1,0,0|1,0,0]=3 328 B7R1.18 O=C(O)C1CNC1 30447 [1,0,0,1,0,0|1,0,0]=3 329 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [1,0,0,1,0,0|1,0,0]=3 330 B7R1.18 OB(O)C1CCC1 30320 [1,0,0,1,0,0|1,0,1]=4 331 B7R1.20 O=C(O)CC1CC1 19703 [1,0,0,1,0,0|0,0,0]=2 332 B7R1.24 C1CNCCOC1 25220 [1,0,0,1,0,0|1,0,1]=4 333 B9R1.8 COCC1CCCCN1 17613 [0,1,0,1,0,0|1,0,1]=4 334 B9R1.15 CCC1CCCOC1=O 26311 [0,1,0,1,0,0|2,0,0]=4 335 B9R1.15 COC1COCCC1=O 24387 [0,1,0,1,0,0|1,0,0]=3 336 B9R1.15 O=C1CCCCC1CO 20380 [0,1,0,1,0,0|1,0,0]=3 337 B9R1.33 CCCN1CCCC1=O 9160 [0,1,0,1,0,0|2,0,0]=4 338 B9R1.48 O=C1CCCCC(=O)C1 20261 [0,1,0,1,0,0|1,0,1]=4 339 B9R1.49 CN1CCCC(=O)CC1 2442 [0,1,0,1,0,0|1,0,0]=3 340 B9R1.49 CN1CCCC(=O)CC1 2443 [0,1,0,1,0,0|1,0,0]=3 341 B9R1.69 CC1CN(C)CCC1=O 14069 [0,1,0,1,0,0|2,0,0]=4 342 B9R1.3 CC1C(=O)CCCC1=O 15384 [0,1,0,1,0,0|1,0,1]=4 343 B9R1.3 CN1CCCN(C)C1=O 16903 [0,1,0,1,0,0|2,0,0]=4 344 B9R1.5 CN1CCCCCC1=O 36383 [0,1,0,1,0,0|1,0,0]=3 345 B9R1.5 NC1CCCCNC1=O 20137 [0,1,0,1,0,0|1,0,0]=3 346 B9R1.5 N[C@@H]1CCCCNC1=O 30434 [0,1,0,1,0,0|1,0,0]=3 347 B9R1.5 N[C@H]1CCCCNC1=O 14097 [0,1,0,1,0,0|1,0,0]=3 348 B9R1.11 COC(=O)C1=CCCC1 2487 [0,1,0,1,0,0|0,0,1]=3 349 B9R1.11 COC(=O)C1CCCO1 2380 [0,1,0,1,0,0|0,0,0]=2 350 B9R1.11 COC(=O)C1CCNC1 18897 [0,1,0,1,0,0|0,0,0]=2 351 B9R1.11 COC(=O)[C@@H]1CCCN1 10887 [0,1,0,1,0,0|0,0,0]=2 352 B9R1.11 COC(=O)[C@@H]1CCNC1 20164 [0,1,0,1,0,0|0,0,0]=2 353 B9R1.11 COC(=O)[C@H]1CCCN1 10888 [0,1,0,1,0,0|0,0,0]=2 354 B9R1.11 NCC(=O)N1CCCC1 26419 [0,1,0,1,0,0|2,0,0]=4 355 B9R1.82 COC(=O)C1CC(=O)C1 27149 [0,1,0,1,0,0|0,0,1]=3 356 B9R1.101 COC(=O)C(N)C1CC1 14421 [0,1,0,1,0,0|0,0,0]=2 357 B9R1.1 CCN1CCC(=O)CC1 6784 [0,1,0,1,0,0|1,0,0]=3 358 B9R1.1 CO[C@H]1CC[C@@H](N)CC1 23334 [0,1,0,1,0,0|1,0,1]=4 359 B9R1.1 CO[C@H]1CC[C@H](N)CC1 23335 [0,1,0,1,0,0|1,0,1]=4 360 B9R1.1 O=C1CCC(CO)CC1 20341 [0,1,0,1,0,0|1,0,0]=3 361 B9R1.1 O=CC1CCC(=O)CC1 2083 [0,1,0,1,0,0|1,0,1]=4 362 B9R1.21 COC1CCC(OC)O1 6927 [0,1,0,1,0,0|0,0,2]=4 363 B9R1.80 COC(=O)CNC1CC1 30154 [0,1,0,1,0,0|0,0,0]=2 364 B9R1.89 O=CC1CCCCCC1 16219 [0,1,0,1,0,0|1,0,1]=4 365 B9R1.118 COC1(C)CCNCC1 17539 [0,1,0,1,0,0|1,0,1]=4 366 B9R1.118 COC1(C)CCNCC1 23912 [0,1,0,1,0,0|1,0,1]=4 367 B9R1.6 CC(N)C1=CCCCC1 36006 [0,1,0,1,0,0|2,0,0]=4 368 B9R1.35 CC(C)[C@@H]1COC(=O)N1 8176 [0,1,0,1,0,0|1,0,0]=3 369 B9R1.35 CC(C)[C@H]1COC(=O)N1 2450 [0,1,0,1,0,0|1,0,0]=3 370 B9R1.10 CC1(C)C=CC(=O)CC1 17152 [0,1,0,1,0,0|1,0,1]=4 371 B9R1.10 CC1(C)CCC(=O)CC1 30356 [0,1,0,1,0,0|1,0,0]=3 372 B9R1.10 O=C1CCC(F)(F)CC1 29382 [0,1,0,1,0,0|2,0,0]=4 373 B9R2.139 O=C1CCC2(CC2)N1 25552 [0,0,0,2,0,0|2,0,0]=4