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|3,0,1]=4 3 B7R0.3 COC(=O)CCC=O 29717 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.3 COC(=O)\C=C\CBr 26000 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.3 COC(=O)\C=C\CBr 26406 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.3 CO\C=C\C(=O)OC 26434 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.1 C#CC(=O)OCC 4070 [1,0,0,0,0,0|0,0,2]=3 8 B6R0.1 C=CC(=O)OCC 24719 [1,0,0,0,0,0|0,0,2]=3 9 B6R0.1 CC#CC(=O)OC 12783 [1,0,0,0,0,0|1,0,2]=4 10 B6R0.1 CCC(C)CCO 35939 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.1 CCOC(=N)CCl 44863 [1,0,0,0,0,0|2,0,0]=3 12 B6R0.1 CCOC(=O)C#N 26282 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.1 CCOC(=O)C=O 27307 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.1 CCOC(=O)CF 23757 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.1 CCOC(=O)CN 10926 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.1 CCOC(=O)NO 12451 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.1 CNCC(=O)OC 10901 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.1 COC(=O)CCBr 19970 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.1 COC(=O)CCN 10900 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.1 O=C(CBr)CCBr 35308 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.4 C=C(C)CNCC 10272 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.4 C=CCOC(=O)Cl 20427 [1,0,0,0,0,0|1,0,2]=4 24 B6R0.4 CC(=O)CCCCl 17207 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.4 CC(=O)NCCN 19141 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.4 CC(=O)OCCBr 19081 [1,0,0,0,0,0|1,0,0]=2 27 B6R0.4 CCCCC(=O)Cl 21358 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.4 CCCCC(=O)[O-] 27064 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.4 CCCC[C@@H](C)N 6753 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.4 CCCC[C@@H](C)O 6730 [1,0,0,0,0,0|1,0,2]=4 31 B6R0.4 CCCC[C@H](C)N 6750 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.4 CCCC[C@H](C)O 6732 [1,0,0,0,0,0|1,0,2]=4 33 B6R0.4 CCNCC(=O)O 23122 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.4 CC\C=C\C(C)=O 32068 [1,0,0,0,0,0|1,0,1]=3 35 B6R0.4 CO\C=C\C(C)=O 28206 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.4 O=C(Cl)CCCCl 32347 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.4 O=C(O)CCCBr 3754 [1,0,0,0,0,0|3,0,0]=4 38 B6R0.4 O=C(O)CCCS 36247 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.6 CCCC#CCO 13064 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.6 CCCCCCBr 3776 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.6 CCCCCCI 3945 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.6 CCCCNCC 10254 [1,0,0,0,0,0|2,0,0]=3 43 B6R0.6 CCCCOCC 12525 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.6 CCCOCCCl 14348 [1,0,0,0,0,0|1,0,1]=3 45 B6R0.6 CCC\C=C\CO 18917 [1,0,0,0,0,0|2,0,0]=3 46 B6R0.6 CCOCCCO 1937 [1,0,0,0,0,0|3,0,0]=4 47 B6R0.6 ClCCOCCCl 18689 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.6 NCCOCCN 31824 [1,0,0,0,0,0|2,0,1]=4 49 B6R0.6 NCCOCCN 31825 [1,0,0,0,0,0|2,0,1]=4 50 B8R0.1 C=COC(=O)CCCC 13121 [0,1,0,0,0,0|1,0,2]=4 51 B8R0.1 CCOC(=O)CCC#N 31621 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.1 CCOC(=O)CCCBr 3949 [0,1,0,0,0,0|2,0,0]=3 53 B8R0.1 CCOC(=O)CCCI 35852 [0,1,0,0,0,0|2,0,0]=3 54 B8R0.1 CCOC(=O)NCCCl 23479 [0,1,0,0,0,0|2,0,0]=3 55 B8R0.1 CCOC(=O)\C=C\CBr 35147 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [0,1,0,0,0,0|2,0,0]=3 57 B8R0.3 CCOC(=O)C(=O)CBr 17198 [0,1,0,0,0,0|3,0,0]=4 58 B8R0.3 CCOC(=O)C(=O)CC 24313 [0,1,0,0,0,0|2,0,0]=3 59 B8R0.6 C=CC(=O)OCCCC 21089 [0,1,0,0,0,0|0,0,2]=3 60 B8R0.6 CCCSCC(=O)OC 28955 [0,1,0,0,0,0|1,1,0]=3 61 B8R0.6 COC(=O)CCCCN 31883 [0,1,0,0,0,0|2,0,0]=3 62 B8R0.8 C=C(C)C(=O)OCCCl 35876 [0,1,0,0,0,0|1,0,1]=3 63 B8R0.8 C=C(C)C(=O)OCCO 35748 [0,1,0,0,0,0|1,0,1]=3 64 B8R0.19 CCC(=O)CC(=O)CC 21961 [0,1,0,0,0,0|1,0,1]=3 65 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,1,0,0,0,0|2,0,1]=4 66 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [0,1,0,0,0,0|2,0,0]=3 67 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [0,1,0,0,0,0|2,0,0]=3 68 B8R0.19 COC(=O)CC(O)CCl 21114 [0,1,0,0,0,0|3,0,0]=4 69 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [0,1,0,0,0,0|3,0,0]=4 70 B8R0.19 COC(=O)OC(=O)OC 13758 [0,1,0,0,0,0|2,0,1]=4 71 B8R1.1 O=C1C=C[C@@H](CO)O1 7063 [0,0,0,1,0,0|1,0,2]=4 72 B8R1.1 O=C1CCC(CO)N1 21689 [0,0,0,1,0,0|2,0,0]=3 73 B8R1.1 O=C1CCC(CO)O1 21691 [0,0,0,1,0,0|1,0,0]=2 74 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [0,0,0,1,0,0|2,0,0]=3 75 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [0,0,0,1,0,0|2,0,0]=3 76 B8R1.1 O=C1CC[C@@H](CO)O1 7065 [0,0,0,1,0,0|1,0,0]=2 77 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [0,0,0,1,0,0|2,0,0]=3 78 B8R1.1 O=C1CC[C@H](CO)N1 13848 [0,0,0,1,0,0|2,0,0]=3 79 B8R1.1 O=C1CC[C@H](CO)O1 21692 [0,0,0,1,0,0|1,0,0]=2 80 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,0,0,1,0,0|3,0,0]=4 81 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,0,0,1,0,0|3,0,0]=4 82 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,0,0,1,0,0|3,0,0]=4 83 B8R1.1 O=C1OCC(CO)O1 36276 [0,0,0,1,0,0|2,0,0]=3 84 B8R1.2 CCC1CCCCN1 6758 [0,0,0,1,0,0|2,0,1]=4 85 B8R1.2 CCN1CCCCC1 7713 [0,0,0,1,0,0|3,0,0]=4 86 B8R1.2 CC[C@@H]1CCCCN1 15599 [0,0,0,1,0,0|2,0,1]=4 87 B8R1.2 CC[C@H]1CCCCN1 15598 [0,0,0,1,0,0|2,0,1]=4 88 B8R1.2 CC[C@H]1CNCCO1 11357 [0,0,0,1,0,0|2,0,1]=4 89 B8R1.2 CC[C@H]1CNCCO1 17498 [0,0,0,1,0,0|2,0,1]=4 90 B8R1.2 OCC1CCCCO1 9734 [0,0,0,1,0,0|2,0,1]=4 91 B8R1.3 CN1CCC(=O)CC1 8508 [0,0,0,1,0,0|2,0,0]=3 92 B8R1.3 C[C@H]1CC[C@H](N)CC1 20721 [0,0,0,1,0,0|2,0,1]=4 93 B8R1.3 O=C1CCC(=O)CC1 13686 [0,0,0,1,0,0|2,0,1]=4 94 B8R1.3 O=C1CCC(=O)NC1 20071 [0,0,0,1,0,0|2,0,1]=4 95 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,0,1,0,0|2,0,0]=3 96 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,0,1,0,0|2,0,0]=3 97 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,0,1,0,0|2,0,0]=3 98 B8R1.5 CC1=NCCCN1C 14029 [0,0,0,1,0,0|3,0,0]=4 99 B8R1.5 CC1CCCCC1=O 15725 [0,0,0,1,0,0|1,0,0]=2 100 B8R1.5 CC1CCCCC1O 10840 [0,0,0,1,0,0|1,0,2]=4 101 B8R1.5 CC1CCCNC1C 6756 [0,0,0,1,0,0|2,0,1]=4 102 B8R1.5 CC1CNCCC1=O 15830 [0,0,0,1,0,0|2,0,0]=3 103 B8R1.5 CN1CCNCC1=O 23102 [0,0,0,1,0,0|3,0,0]=4 104 B8R1.5 NN1CCCCC1=O 18113 [0,0,0,1,0,0|3,0,0]=4 105 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.5 O=C1CCCCC1=O 13287 [0,0,0,1,0,0|2,0,1]=4 107 B8R1.5 O=C1CCCCC1Br 17636 [0,0,0,1,0,0|2,0,0]=3 108 B8R1.5 O=C1CCNCC1Br 14523 [0,0,0,1,0,0|3,0,0]=4 109 B8R1.5 O=C1CCOCC1F 26608 [0,0,0,1,0,0|3,0,0]=4 110 B8R1.22 O=C1CCCCCC1 15555 [0,0,0,1,0,0|1,0,0]=2 111 B8R1.22 O=C1CCCCCN1 32271 [0,0,0,1,0,0|1,0,0]=2 112 B8R1.22 O=C1CCCCCO1 15924 [0,0,0,1,0,0|0,0,0]=1 113 B8R1.22 O=C1CCCNCC1 17662 [0,0,0,1,0,0|2,0,0]=3 114 B8R1.38 COC(=O)C1CCC1 23839 [0,0,0,1,0,0|2,0,0]=3 115 B8R1.38 COC(=O)C1CCN1 23978 [0,0,0,1,0,0|3,0,0]=4 116 B8R1.38 COC(=O)C1CNC1 18800 [0,0,0,1,0,0|3,0,0]=4 117 B8R1.38 COC(=O)C1CNC1 23516 [0,0,0,1,0,0|3,0,0]=4 118 B8R1.40 NCC(=O)NC1CC1 16649 [0,0,0,1,0,0|2,0,0]=3 119 B8R1.50 CC1C(=O)CCC1=O 2206 [0,0,0,1,0,0|2,0,1]=4 120 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,0,0,1,0,0|2,0,0]=3 121 B5R0.1 CC(=O)NCO 11062 [2,0,0,0,0,0|2,0,0]=4 122 B5R0.1 CCCC(=N)N 16315 [2,0,0,0,0,0|2,0,0]=4 123 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,0]=3 124 B5R0.1 CCCC(C)N 26317 [2,0,0,0,0,0|1,0,1]=4 125 B5R0.1 CCC[C@@H](C)O 6721 [2,0,0,0,0,0|0,0,2]=4 126 B5R0.1 CCC[C@H](C)O 6719 [2,0,0,0,0,0|0,0,2]=4 127 B5R0.1 CCOC(=S)[S-] 36079 [2,0,0,0,0,0|1,1,0]=4 128 B5R0.1 CCOC(C)=N 2020 [2,0,0,0,0,0|1,0,0]=3 129 B5R0.1 CCSC(C)=S 12459 [2,0,0,0,0,0|0,2,0]=4 130 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|2,0,0]=4 131 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|2,0,0]=4 132 B5R0.1 NCCC(N)=O 18936 [2,0,0,0,0,0|2,0,0]=4 133 B5R0.1 O=C(Cl)CCBr 31904 [2,0,0,0,0,0|2,0,0]=4 134 B5R0.1 O=C(Cl)CCCl 13691 [2,0,0,0,0,0|2,0,0]=4 135 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|2,0,0]=4 136 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.2 C=COCCCl 17316 [2,0,0,0,0,0|1,0,1]=4 139 B5R0.2 CCCCCI 3960 [2,0,0,0,0,0|1,0,1]=4 140 B5R0.2 CCCNCC 10270 [2,0,0,0,0,0|1,0,0]=3 141 B5R0.2 CCOCCBr 12476 [2,0,0,0,0,0|1,0,0]=3 142 B5R0.2 CCOCCCl 1932 [2,0,0,0,0,0|1,0,0]=3 143 B5R0.2 COCCC=O 24309 [2,0,0,0,0,0|2,0,0]=4 144 B5R0.3 C#CC(=O)OC 13736 [2,0,0,0,0,0|0,0,2]=4 145 B5R0.3 CCP(Cl)CC 6480 [2,0,0,0,0,0|2,0,0]=4 146 B5R0.3 COC(=O)CN 10899 [2,0,0,0,0,0|1,0,0]=3 147 B5R0.3 COC(=O)CS 10788 [2,0,0,0,0,0|1,0,0]=3 148 B5R0.3 COC(=O)NN 17404 [2,0,0,0,0,0|2,0,0]=4 149 B5R0.3 O=C(CO)CO 4053 [2,0,0,0,0,0|2,0,0]=4 150 B7R0.2 CC(C)NC(=O)CBr 17628 [1,1,0,0,0,0|2,0,0]=4 151 B7R0.2 CCC(=O)CC(C)=O 24813 [1,1,0,0,0,0|0,0,1]=3 152 B7R0.2 COC(=O)CC(C)=O 24182 [1,1,0,0,0,0|1,0,1]=4 153 B7R0.2 COC(=O)C[C@@H](C)O 13967 [1,1,0,0,0,0|1,0,0]=3 154 B7R0.2 COC(=O)C[C@H](C)O 13965 [1,1,0,0,0,0|1,0,0]=3 155 B7R0.5 CCOC(=O)C(C)F 13697 [1,1,0,0,0,0|0,0,0]=2 156 B7R0.5 CCOC(=O)C(C)N 10928 [1,1,0,0,0,0|0,0,0]=2 157 B7R0.5 CCOC(=O)C(F)F 29087 [1,1,0,0,0,0|1,0,0]=3 158 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [1,1,0,0,0,0|0,0,0]=2 159 B7R0.5 CCOC(=O)[C@H](C)N 12964 [1,1,0,0,0,0|0,0,0]=2 160 B7R0.5 CCOC(=O)[C@H](C)O 26157 [1,1,0,0,0,0|0,0,0]=2 161 B7R0.7 C=C(OCC)OCC 32224 [1,1,0,0,0,0|1,0,0]=3 162 B7R0.7 CC#CC(=O)OCC 45161 [1,1,0,0,0,0|0,0,1]=3 163 B7R0.7 CCCC(N)CCC 12594 [1,1,0,0,0,0|1,0,1]=4 164 B7R0.7 CCOC(=O)C=[N+]=[N-] 23911 [1,1,0,0,0,0|1,0,1]=4 165 B7R0.7 CCOC(=O)CCBr 25427 [1,1,0,0,0,0|0,0,0]=2 166 B7R0.7 CCOC(=O)CCN 10927 [1,1,0,0,0,0|0,0,0]=2 167 B7R0.7 CCOC(=O)CNC 10917 [1,1,0,0,0,0|0,0,0]=2 168 B7R0.7 CCOC(=O)CNN 2459 [1,1,0,0,0,0|1,0,0]=3 169 B7R0.7 CCOC(=O)N=C=O 35995 [1,1,0,0,0,0|1,0,1]=4 170 B7R0.7 CCOC(=O)N=C=S 11182 [1,1,0,0,0,0|1,0,1]=4 171 B7R0.7 CCOC(=O)\C=C\I 11670 [1,1,0,0,0,0|0,0,2]=4 172 B7R0.7 CCOP(C)OCC 35787 [1,1,0,0,0,0|2,0,0]=4 173 B7R0.7 O=C(CCCl)CCCl 2482 [1,1,0,0,0,0|1,0,0]=3 174 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [1,1,0,0,0,0|0,0,1]=3 175 B7R0.10 CCC(Br)C(=O)OC 20191 [1,1,0,0,0,0|1,0,0]=3 176 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [1,1,0,0,0,0|1,0,0]=3 177 B7R0.10 COC(=O)C(Cl)CCl 24797 [1,1,0,0,0,0|2,0,0]=4 178 B7R0.10 COC(=O)C(N)CO 10908 [1,1,0,0,0,0|2,0,0]=4 179 B7R0.10 COC(=O)C(O)OC 17980 [1,1,0,0,0,0|2,0,0]=4 180 B7R0.10 COC(=O)[C@@H](N)CO 10895 [1,1,0,0,0,0|2,0,0]=4 181 B7R0.10 COC(=O)[C@@H](N)CS 10881 [1,1,0,0,0,0|2,0,0]=4 182 B7R0.10 COC(=O)[C@H](N)CO 10896 [1,1,0,0,0,0|2,0,0]=4 183 B7R0.4 CC(=O)CCCCCl 29051 [1,1,0,0,0,0|1,0,0]=3 184 B7R0.4 CC(=O)O\C=C\CBr 28187 [1,1,0,0,0,0|0,0,2]=4 185 B7R0.4 CCCCCC(=O)Cl 21359 [1,1,0,0,0,0|2,0,0]=4 186 B7R0.4 CCC\C=C\C(C)=O 18920 [1,1,0,0,0,0|1,0,0]=3 187 B7R0.4 COCCOC(=O)Cl 12774 [1,1,0,0,0,0|1,0,0]=3 188 B7R0.4 NCCCCC(=O)O 18964 [1,1,0,0,0,0|2,0,0]=4 189 B7R0.4 NCCCCC(=O)O 31880 [1,1,0,0,0,0|2,0,0]=4 190 B7R0.4 O=C(Cl)CCCCBr 36169 [1,1,0,0,0,0|2,0,0]=4 191 B7R0.4 O=C(Cl)CCCCCl 10919 [1,1,0,0,0,0|2,0,0]=4 192 B7R0.4 O=C(O)CCCCBr 3843 [1,1,0,0,0,0|2,0,0]=4 193 B7R0.6 C=C(C)CCC(C)=O 25282 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.6 CC(=O)CNC(C)=O 16497 [1,1,0,0,0,0|1,0,1]=4 195 B7R0.6 CC(=O)OCC(=O)Cl 20920 [1,1,0,0,0,0|1,0,1]=4 196 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,1,0,0,0,0|2,0,0]=4 197 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [1,1,0,0,0,0|2,0,0]=4 198 B7R0.1 CCCCCCCBr 3775 [1,1,0,0,0,0|1,0,1]=4 199 B7R0.1 CCCCCCCI 3944 [1,1,0,0,0,0|1,0,1]=4 200 B7R0.1 CCCC\C=C\CO 18918 [1,1,0,0,0,0|1,0,1]=4 201 B7R0.1 CCOCCCCCl 1933 [1,1,0,0,0,0|2,0,0]=4 202 B9R0.5 CCCCCC(=O)OCC 15737 [0,2,0,0,0,0|1,0,0]=3 203 B9R0.5 CCOC(=O)CCCCBr 3955 [0,2,0,0,0,0|1,0,0]=3 204 B9R0.5 CCOC(=O)CCCCN 31885 [0,2,0,0,0,0|1,0,0]=3 205 B9R0.5 CCO\C=C\C(=O)OCC 12909 [0,2,0,0,0,0|1,0,1]=4 206 B9R0.5 CCO\C=C\C(=O)OCC 27595 [0,2,0,0,0,0|1,0,1]=4 207 B9R0.8 COC(=O)[C@@H](N)CCCN 18996 [0,2,0,0,0,0|2,0,0]=4 208 B9R0.8 COC(=O)[C@@H](N)CCSC 14925 [0,2,0,0,0,0|2,0,0]=4 209 B9R0.18 O=C(CCCCl)CCCCl 13593 [0,2,0,0,0,0|2,0,0]=4 210 B9R0.34 CCOC(=O)C[C@@H](O)CCl 5919 [0,2,0,0,0,0|2,0,0]=4 211 B9R0.34 CCOC(=O)C[C@H](O)CC 15561 [0,2,0,0,0,0|1,0,0]=3 212 B9R0.34 CCOC(=O)C[C@H](O)CCl 5783 [0,2,0,0,0,0|2,0,0]=4 213 B9R0.34 CCOC(=O)C[C@H](O)CI 31814 [0,2,0,0,0,0|2,0,0]=4 214 B9R0.35 CCC[C@@H](N)C(=O)OCC 34971 [0,2,0,0,0,0|1,0,0]=3 215 B9R0.35 CCC[C@H](N)C(=O)OCC 34972 [0,2,0,0,0,0|1,0,0]=3 216 B9R0.35 CCOC(=N)C(=O)OCC 35840 [0,2,0,0,0,0|2,0,0]=4 217 B9R0.48 CCOC(=O)CCC(C)=O 11220 [0,2,0,0,0,0|1,0,1]=4 218 B9R0.6 CCOC(=O)C(=O)C(C)C 18179 [0,2,0,0,0,0|2,0,0]=4 219 B9R0.23 CCC(=O)C(C)CN(C)C 44881 [0,2,0,0,0,0|2,0,0]=4 220 B9R0.23 COC(=O)[C@@H](N)CC(C)C 10892 [0,2,0,0,0,0|2,0,0]=4 221 B9R0.23 COC(=O)[C@H](N)CC(C)C 10893 [0,2,0,0,0,0|2,0,0]=4 222 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC 10894 [0,2,0,0,0,0|2,0,0]=4 223 B9R0.46 COC(=O)CCCCCBr 16910 [0,2,0,0,0,0|2,0,0]=4 224 B9R0.47 C=C(C)C(=O)NCCCN 23321 [0,2,0,0,0,0|1,0,1]=4 225 B9R0.47 C=C(F)C(=O)OCCCC 32379 [0,2,0,0,0,0|0,0,2]=4 226 B9R0.47 CN(C)C(=O)CCCCBr 36181 [0,2,0,0,0,0|2,0,0]=4 227 B9R0.3 CC(C)(C)C(=O)OCCO 22262 [0,2,0,0,0,0|1,0,0]=3 228 B9R0.13 CCCCC(CC)C(=O)Cl 35126 [0,2,0,0,0,0|1,0,1]=4 229 B9R0.13 CCCCC(CC)C(=O)[O-] 25433 [0,2,0,0,0,0|1,0,1]=4 230 B7R1.1 CCC1=NCCO1 12821 [1,0,0,1,0,0|1,0,0]=3 231 B7R1.1 CCN1CCCC1 36488 [1,0,0,1,0,0|2,0,0]=4 232 B7R1.2 CC1=CC(=O)CC1 25608 [1,0,0,1,0,0|0,0,2]=4 233 B7R1.2 CC1=CCC(=O)O1 16859 [1,0,0,1,0,0|0,0,2]=4 234 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|1,0,0]=3 235 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|1,0,0]=3 236 B7R1.2 CN1CCC(=O)C1 20342 [1,0,0,1,0,0|1,0,0]=3 237 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|0,0,0]=2 238 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|1,0,0]=3 239 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|1,0,0]=3 240 B7R1.2 NC1CNC(=O)C1 31656 [1,0,0,1,0,0|2,0,0]=4 241 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,1,0,0|2,0,0]=4 242 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,1,0,0|2,0,0]=4 243 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,1,0,0|2,0,0]=4 244 B7R1.2 O=C1CCC(=O)O1 21337 [1,0,0,1,0,0|1,0,1]=4 245 B7R1.2 O=C1C[C@@H](O)CN1 6351 [1,0,0,1,0,0|2,0,0]=4 246 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,1,0,0|2,0,0]=4 247 B7R1.2 O=C1C[C@@H](S)CN1 26289 [1,0,0,1,0,0|2,0,0]=4 248 B7R1.2 O=C1C[C@H](O)CN1 19064 [1,0,0,1,0,0|2,0,0]=4 249 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,1,0,0|2,0,0]=4 250 B7R1.3 BrC1=CCCCC1 29716 [1,0,0,1,0,0|1,0,1]=4 251 B7R1.3 CN1CCCCC1 7703 [1,0,0,1,0,0|2,0,0]=4 252 B7R1.3 NN1CCCCC1 23024 [1,0,0,1,0,0|2,0,0]=4 253 B7R1.3 NN1CCCCC1 23261 [1,0,0,1,0,0|2,0,0]=4 254 B7R1.3 O=C1CCCCN1 16892 [1,0,0,1,0,0|1,0,0]=3 255 B7R1.3 O=C1CCCCO1 20208 [1,0,0,1,0,0|0,0,0]=2 256 B7R1.3 O=C1CCCNC1 24362 [1,0,0,1,0,0|1,0,0]=3 257 B7R1.3 O=C1CCCNC1 26624 [1,0,0,1,0,0|1,0,0]=3 258 B7R1.3 O=C1CCCOC1 15125 [1,0,0,1,0,0|1,0,0]=3 259 B7R1.3 O=C1CCCOC1 19912 [1,0,0,1,0,0|1,0,0]=3 260 B7R1.3 O=C1CCNCC1 6789 [1,0,0,1,0,0|1,0,0]=3 261 B7R1.3 O=C1CCNCC1 7756 [1,0,0,1,0,0|1,0,0]=3 262 B7R1.3 O=C1CCOCC1 9557 [1,0,0,1,0,0|1,0,0]=3 263 B7R1.3 O=C1CCSCC1 18603 [1,0,0,1,0,0|1,0,0]=3 264 B7R1.3 O=C1CNCCN1 23093 [1,0,0,1,0,0|2,0,0]=4 265 B7R1.3 O=C1CNCCN1 8557 [1,0,0,1,0,0|2,0,0]=4 266 B7R1.3 O=C1CNCCO1 27815 [1,0,0,1,0,0|1,0,0]=3 267 B7R1.3 O=C1COCCN1 25157 [1,0,0,1,0,0|2,0,0]=4 268 B7R1.3 O=C1COCCO1 14989 [1,0,0,1,0,0|1,0,0]=3 269 B7R1.3 O=C1NCCCN1 12422 [1,0,0,1,0,0|2,0,0]=4 270 B7R1.3 O=S1OCCCO1 21949 [1,0,0,1,0,0|2,0,0]=4 271 B7R1.4 CC1CCNC1=O 18075 [1,0,0,1,0,0|1,0,0]=3 272 B7R1.4 CC1OCCC1=O 7120 [1,0,0,1,0,0|1,0,0]=3 273 B7R1.4 CN1CCCC1=O 17618 [1,0,0,1,0,0|1,0,0]=3 274 B7R1.4 NC1CCOC1=O 6982 [1,0,0,1,0,0|1,0,0]=3 275 B7R1.4 NC1CCSC1=O 26584 [1,0,0,1,0,0|1,1,0]=4 276 B7R1.4 NN1CCCC1=O 26204 [1,0,0,1,0,0|2,0,0]=4 277 B7R1.4 N[C@@H]1CCNC1=O 24096 [1,0,0,1,0,0|2,0,0]=4 278 B7R1.4 N[C@@H]1CCOC1=O 14743 [1,0,0,1,0,0|1,0,0]=3 279 B7R1.4 N[C@H]1CCOC1=O 13830 [1,0,0,1,0,0|1,0,0]=3 280 B7R1.4 O=C1NCC[C@@H]1O 26213 [1,0,0,1,0,0|2,0,0]=4 281 B7R1.4 O=C1OCCC1Br 10714 [1,0,0,1,0,0|1,0,0]=3 282 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.22 COC(=O)C1CC1 11835 [1,0,0,1,0,0|1,0,0]=3 284 B7R1.22 COC(=O)C1CO1 35239 [1,0,0,1,0,0|2,0,0]=4 285 B7R1.22 COC(=O)[C@H]1CO1 36331 [1,0,0,1,0,0|2,0,0]=4 286 B7R1.22 O=C(CBr)C1CC1 21100 [1,0,0,1,0,0|1,0,0]=3 287 B7R1.14 O=S1(=O)CCCO1 25432 [1,0,0,1,0,0|2,0,0]=4 288 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,1,0,0|2,0,0]=4 289 B7R1.20 O=C(O)CC1CC1 19703 [1,0,0,1,0,0|2,0,0]=4 290 B7R1.24 C1CNCCOC1 25220 [1,0,0,1,0,0|1,0,1]=4 291 B9R1.8 NCCC1CCCCO1 17887 [0,1,0,1,0,0|1,0,1]=4 292 B9R1.15 CCC1CCCOC1=O 26311 [0,1,0,1,0,0|0,0,0]=2 293 B9R1.15 COC1COCCC1=O 24387 [0,1,0,1,0,0|2,0,0]=4 294 B9R1.15 O=C1CCCCC1CO 20380 [0,1,0,1,0,0|1,0,0]=3 295 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 20488 [0,1,0,1,0,0|1,0,0]=3 296 B9R1.22 O=C1C[C@H](O)[C@H](CO)O1 20491 [0,1,0,1,0,0|1,0,0]=3 297 B9R1.27 CCC1=C(C)CNC1=O 12392 [0,1,0,1,0,0|1,0,1]=4 298 B9R1.33 CCCN1CCCC1=O 9160 [0,1,0,1,0,0|1,0,0]=3 299 B9R1.33 NCCN1CCNC1=O 23960 [0,1,0,1,0,0|2,0,0]=4 300 B9R1.33 O=C1NCCN1CCCl 23441 [0,1,0,1,0,0|2,0,0]=4 301 B9R1.33 O=C1NCCN1CCO 45197 [0,1,0,1,0,0|2,0,0]=4 302 B9R1.48 O=C1CCCCC(=O)C1 20261 [0,1,0,1,0,0|1,0,1]=4 303 B9R1.49 CN1CCCC(=O)CC1 2442 [0,1,0,1,0,0|1,0,0]=3 304 B9R1.49 CN1CCCC(=O)CC1 2443 [0,1,0,1,0,0|1,0,0]=3 305 B9R1.69 CC1CN(C)CCC1=O 14069 [0,1,0,1,0,0|2,0,0]=4 306 B9R1.3 CC1C(=O)CCCC1=O 15384 [0,1,0,1,0,0|1,0,1]=4 307 B9R1.3 CN1CCCN(C)C1=O 16903 [0,1,0,1,0,0|2,0,0]=4 308 B9R1.5 CN1CCCCCC1=O 36383 [0,1,0,1,0,0|1,0,0]=3 309 B9R1.5 NC1CCCCNC1=O 20137 [0,1,0,1,0,0|1,0,0]=3 310 B9R1.5 N[C@@H]1CCCCNC1=O 30434 [0,1,0,1,0,0|1,0,0]=3 311 B9R1.5 N[C@H]1CCCCNC1=O 14097 [0,1,0,1,0,0|1,0,0]=3 312 B9R1.11 COC(=O)C1=CCCC1 2487 [0,1,0,1,0,0|2,0,0]=4 313 B9R1.11 COC(=O)C1CCCO1 2380 [0,1,0,1,0,0|1,0,0]=3 314 B9R1.11 COC(=O)C1CCNC1 18897 [0,1,0,1,0,0|2,0,0]=4 315 B9R1.11 COC(=O)[C@@H]1CCCN1 10887 [0,1,0,1,0,0|2,0,0]=4 316 B9R1.11 COC(=O)[C@@H]1CCNC1 20164 [0,1,0,1,0,0|2,0,0]=4 317 B9R1.11 COC(=O)[C@H]1CCCN1 10888 [0,1,0,1,0,0|2,0,0]=4 318 B9R1.11 NCC(=O)N1CCCC1 26419 [0,1,0,1,0,0|2,0,0]=4 319 B9R1.101 COC(=O)C(N)C1CC1 14421 [0,1,0,1,0,0|2,0,0]=4 320 B9R1.1 CCN1CCC(=O)CC1 6784 [0,1,0,1,0,0|1,0,0]=3 321 B9R1.1 O=C1CCC(CO)CC1 20341 [0,1,0,1,0,0|1,0,0]=3 322 B9R1.1 O=CC1CCC(=O)CC1 2083 [0,1,0,1,0,0|1,0,1]=4 323 B9R1.80 COC(=O)CNC1CC1 30154 [0,1,0,1,0,0|2,0,0]=4 324 B9R1.89 O=CC1CCCCCC1 16219 [0,1,0,1,0,0|1,0,1]=4 325 B9R1.6 CC(N)C1=CCCCC1 36006 [0,1,0,1,0,0|2,0,0]=4 326 B9R1.35 CC(C)[C@@H]1COC(=O)N1 8176 [0,1,0,1,0,0|2,0,0]=4 327 B9R1.35 CC(C)[C@H]1COC(=O)N1 2450 [0,1,0,1,0,0|2,0,0]=4 328 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,1,0,1,0,0|1,0,1]=4 329 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,1,0,1,0,0|1,0,1]=4 330 B9R1.10 CC1(C)C=CC(=O)CC1 17152 [0,1,0,1,0,0|1,0,1]=4 331 B9R1.10 CC1(C)CCC(=O)CC1 30356 [0,1,0,1,0,0|1,0,0]=3 332 B9R1.10 O=C1CCC(F)(F)CC1 29382 [0,1,0,1,0,0|2,0,0]=4 333 B9R1.138 CC1(C)COC(=O)C1=O 36010 [0,1,0,1,0,0|1,0,1]=4 334 B9R1.138 CC1(C)COC(=O)[C@@H]1O 35059 [0,1,0,1,0,0|1,0,0]=3 335 B9R1.138 CC1(C)COC(=O)[C@H]1O 15870 [0,1,0,1,0,0|1,0,0]=3 336 B9R2.139 O=C1CCC2(CC2)N1 25552 [0,0,0,2,0,0|1,0,0]=3