0 B4R0.1 C#CC(=O)O 23201 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.1 C#CC(C)=O 2024 [0,0,0,0,0,0|1,0,1]=2 2 B4R0.1 C#C[C@@H](C)O 20211 [0,0,0,0,0,0|1,0,3]=4 3 B4R0.1 C=C(C)CCl 20429 [0,0,0,0,0,0|2,0,1]=3 4 B4R0.1 C=C(Cl)C#N 15121 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 C=CC(=O)O 21090 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 C=CC(N)=O 14147 [0,0,0,0,0,0|2,0,0]=2 7 B4R0.1 C=C[N+](=O)[O-] 14436 [0,0,0,0,0,0|3,0,0]=3 8 B4R0.1 CC(=O)CBr 24199 [0,0,0,0,0,0|1,0,1]=2 9 B4R0.1 CC(C)=CBr 29713 [0,0,0,0,0,0|2,0,0]=2 10 B4R0.1 CC(C)CI 3951 [0,0,0,0,0,0|2,0,2]=4 11 B4R0.1 CC(C)NN 26972 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.1 CC(O)CBr 12555 [0,0,0,0,0,0|1,0,3]=4 13 B4R0.1 CC=C(C)C 2026 [0,0,0,0,0,0|2,0,0]=2 14 B4R0.1 CCC(C)Br 3753 [0,0,0,0,0,0|2,0,2]=4 15 B4R0.1 CCC(C)I 3940 [0,0,0,0,0,0|2,0,2]=4 16 B4R0.1 CCC(C)O 6718 [0,0,0,0,0,0|1,0,3]=4 17 B4R0.1 CCC([NH-])=O 10938 [0,0,0,0,0,0|2,0,1]=3 18 B4R0.1 CCN(C)C 10322 [0,0,0,0,0,0|3,0,1]=4 19 B4R0.1 CCS(=O)[O-] 24643 [0,0,0,0,0,0|3,0,1]=4 20 B4R0.1 CC[C@@H](C)N 6741 [0,0,0,0,0,0|2,0,2]=4 21 B4R0.1 CC[C@@H](C)O 6717 [0,0,0,0,0,0|1,0,3]=4 22 B4R0.1 CC[C@H](C)N 6743 [0,0,0,0,0,0|2,0,2]=4 23 B4R0.1 CN(C)C=O 23341 [0,0,0,0,0,0|2,0,0]=2 24 B4R0.1 CNC(C)C 10279 [0,0,0,0,0,0|3,0,1]=4 25 B4R0.1 CNC(N)=S 35584 [0,0,0,0,0,0|3,1,0]=4 26 B4R0.1 COC(C)=N 2122 [0,0,0,0,0,0|3,0,0]=3 27 B4R0.1 CSC(=N)N 20041 [0,0,0,0,0,0|4,0,0]=4 28 B4R0.1 C[C@@H](Cl)CO 8287 [0,0,0,0,0,0|1,0,3]=4 29 B4R0.1 C[C@@H](N)CN 29215 [0,0,0,0,0,0|2,0,2]=4 30 B4R0.1 C[C@@H](N)CO 9884 [0,0,0,0,0,0|1,0,3]=4 31 B4R0.1 C[C@@H](O)CBr 23955 [0,0,0,0,0,0|1,0,3]=4 32 B4R0.1 C[C@@H](O)CCl 14071 [0,0,0,0,0,0|1,0,3]=4 33 B4R0.1 C[C@@H](O)CI 23956 [0,0,0,0,0,0|1,0,3]=4 34 B4R0.1 C[C@@H](O)CN 5721 [0,0,0,0,0,0|1,0,3]=4 35 B4R0.1 C[C@@H](O)CO 5857 [0,0,0,0,0,0|0,0,4]=4 36 B4R0.1 C[C@H](Cl)CO 8285 [0,0,0,0,0,0|1,0,3]=4 37 B4R0.1 C[C@H](N)CN 15232 [0,0,0,0,0,0|2,0,2]=4 38 B4R0.1 C[C@H](N)CO 5710 [0,0,0,0,0,0|1,0,3]=4 39 B4R0.1 C[C@H](O)CBr 20478 [0,0,0,0,0,0|1,0,3]=4 40 B4R0.1 C[C@H](O)CCl 14072 [0,0,0,0,0,0|1,0,3]=4 41 B4R0.1 C[C@H](O)CN 5720 [0,0,0,0,0,0|1,0,3]=4 42 B4R0.1 C[C@H](O)CO 5853 [0,0,0,0,0,0|0,0,4]=4 43 B4R0.1 C\C(N)=N\O 31948 [0,0,0,0,0,0|2,0,1]=3 44 B4R0.1 C\C=C(/C)Br 29073 [0,0,0,0,0,0|2,0,0]=2 45 B4R0.1 N=C(N)CCl 20222 [0,0,0,0,0,0|3,0,1]=4 46 B4R0.1 NC(=O)CBr 31995 [0,0,0,0,0,0|2,0,1]=3 47 B4R0.1 NC(=O)CI 12542 [0,0,0,0,0,0|2,0,1]=3 48 B4R0.1 NCC(=O)O 18924 [0,0,0,0,0,0|2,0,1]=3 49 B4R0.1 NCC(=O)[O-] 26210 [0,0,0,0,0,0|2,0,1]=3 50 B4R0.1 NCC(=O)[O-] 9921 [0,0,0,0,0,0|2,0,1]=3 51 B4R0.1 NCC(N)=O 13019 [0,0,0,0,0,0|2,0,1]=3 52 B4R0.1 NNC(N)=O 15701 [0,0,0,0,0,0|3,0,0]=3 53 B4R0.1 NNC(N)=S 13594 [0,0,0,0,0,0|3,1,0]=4 54 B4R0.1 O=C(Cl)CBr 24880 [0,0,0,0,0,0|2,0,1]=3 55 B4R0.1 O=C(O)CBr 13144 [0,0,0,0,0,0|2,0,1]=3 56 B4R0.1 O=CC(=O)O 19965 [0,0,0,0,0,0|1,0,0]=1 57 B4R0.1 ON=C(Br)Br 18640 [0,0,0,0,0,0|3,0,1]=4 58 B4R0.1 [C-]#[N+]C(C)C 29396 [0,0,0,0,0,0|3,0,1]=4 59 B3R0.1 C=CC=O 23303 [1,0,0,0,0,0|0,0,1]=2 60 B3R0.1 C=CCCl 35025 [1,0,0,0,0,0|1,0,2]=4 61 B3R0.1 C=CCI 12655 [1,0,0,0,0,0|1,0,2]=4 62 B3R0.1 C=CCN 19133 [1,0,0,0,0,0|1,0,2]=4 63 B3R0.1 CCCI 3977 [1,0,0,0,0,0|1,0,2]=4 64 B3R0.1 CCC[S-] 35319 [1,0,0,0,0,0|0,1,2]=4 65 B3R0.1 CCNC 10275 [1,0,0,0,0,0|2,0,1]=4 66 B3R0.1 CCNN 16833 [1,0,0,0,0,0|2,0,1]=4 67 B3R0.1 CCON 35706 [1,0,0,0,0,0|2,0,1]=4 68 B3R0.1 CC[Mg]Br 23799 [1,0,0,0,0,0|2,0,1]=4 69 B3R0.1 CNC=O 35283 [1,0,0,0,0,0|1,0,0]=2 70 B3R0.1 CNOC 25934 [1,0,0,0,0,0|3,0,0]=4 71 B3R0.1 COCBr 23167 [1,0,0,0,0,0|2,0,1]=4 72 B3R0.1 CSSC 9665 [1,0,0,0,0,0|3,0,0]=4 73 B3R0.1 NNC=O 32333 [1,0,0,0,0,0|2,0,0]=3 74 B3R0.2 C=C(C)Br 27228 [1,0,0,0,0,0|1,0,0]=2 75 B3R0.2 CB(O)O 6018 [1,0,0,0,0,0|1,0,2]=4 76 B3R0.2 CC(=O)Cl 17265 [1,0,0,0,0,0|1,0,0]=2 77 B3R0.2 CC(=O)O 22173 [1,0,0,0,0,0|0,0,1]=2 78 B3R0.2 CC(=O)[O-] 10966 [1,0,0,0,0,0|0,0,1]=2 79 B3R0.2 CC(=O)[O-] 18178 [1,0,0,0,0,0|0,0,1]=2 80 B3R0.2 CC(=O)[O-] 26340 [1,0,0,0,0,0|0,0,1]=2 81 B3R0.2 CC(=O)[O-] 3997 [1,0,0,0,0,0|0,0,1]=2 82 B3R0.2 CC(C)Br 18655 [1,0,0,0,0,0|1,0,2]=4 83 B3R0.2 CC(C)I 21400 [1,0,0,0,0,0|1,0,2]=4 84 B3R0.2 CC(F)F 21302 [1,0,0,0,0,0|2,0,1]=4 85 B3R0.2 CC(O)=S 28961 [1,0,0,0,0,0|0,1,1]=3 86 B3R0.2 CC([O-])=S 25455 [1,0,0,0,0,0|0,1,1]=3 87 B3R0.2 CN(C)C 18299 [1,0,0,0,0,0|2,0,1]=4 88 B3R0.2 CP(C)C 20413 [1,0,0,0,0,0|2,0,1]=4 89 B3R0.2 CS(=O)[O-] 28957 [1,0,0,0,0,0|1,0,1]=3 90 B3R0.2 CS(C)=O 44865 [1,0,0,0,0,0|1,0,1]=3 91 B3R0.2 C[PH](C)=O 29395 [1,0,0,0,0,0|1,0,1]=3 92 B3R0.2 C[S+](C)C 44700 [1,0,0,0,0,0|2,0,1]=4 93 B3R0.2 N=C(N)N 21372 [1,0,0,0,0,0|3,0,0]=4 94 B3R0.2 N=C(N)N 36005 [1,0,0,0,0,0|3,0,0]=4 95 B3R0.2 O=C([O-])O 23592 [1,0,0,0,0,0|1,0,1]=3 96 B3R0.2 O=C([O-])[O-] 19981 [1,0,0,0,0,0|1,0,1]=3 97 B3R0.2 O=C([O-])[O-] 26167 [1,0,0,0,0,0|1,0,1]=3 98 B3R0.2 O=I(=O)[O-] 23596 [1,0,0,0,0,0|2,0,0]=3 99 B3R0.2 O=I(=O)[O-] 35037 [1,0,0,0,0,0|2,0,0]=3 100 B3R0.2 O=S(Br)Br 2023 [1,0,0,0,0,0|3,0,0]=4 101 B3R0.2 O=[Os](=O)=O 29022 [1,0,0,0,0,0|2,0,0]=3 102 B5R0.1 CC#CC(=O)O 16226 [0,1,0,0,0,0|2,0,1]=4 103 B5R0.1 CC(=O)NCO 11062 [0,1,0,0,0,0|0,0,2]=3 104 B5R0.1 CC(=O)\C=N\O 13359 [0,1,0,0,0,0|0,0,1]=2 105 B5R0.1 CC(=O)\C=N\O 31878 [0,1,0,0,0,0|0,0,1]=2 106 B5R0.1 CC(C)=CC=O 3075 [0,1,0,0,0,0|1,0,0]=2 107 B5R0.1 CC(C)=CCBr 35170 [0,1,0,0,0,0|2,0,0]=3 108 B5R0.1 CCCC(=O)Cl 13241 [0,1,0,0,0,0|2,0,1]=4 109 B5R0.1 CCOC(C)=N 2020 [0,1,0,0,0,0|2,0,1]=4 110 B5R0.1 CCSC(C)=S 12459 [0,1,0,0,0,0|1,1,1]=4 111 B5R0.1 CN(C)CC=O 26115 [0,1,0,0,0,0|2,0,0]=3 112 B5R0.1 CNCC(=O)O 10995 [0,1,0,0,0,0|2,0,1]=4 113 B5R0.1 N#CCC(=O)O 20139 [0,1,0,0,0,0|2,0,1]=4 114 B5R0.1 NCCC(=O)O 10996 [0,1,0,0,0,0|2,0,1]=4 115 B5R0.1 NCCC(N)=O 18936 [0,1,0,0,0,0|2,0,1]=4 116 B5R0.1 O=C(Cl)CCBr 31904 [0,1,0,0,0,0|2,0,1]=4 117 B5R0.1 O=C(Cl)CCCl 13691 [0,1,0,0,0,0|2,0,1]=4 118 B5R0.1 O=C(O)CCCl 13689 [0,1,0,0,0,0|2,0,1]=4 119 B5R0.1 O=C(O)CCO 12598 [0,1,0,0,0,0|1,0,2]=4 120 B5R0.1 O=C(O)CCS 36422 [0,1,0,0,0,0|1,1,1]=4 121 B5R0.1 O=C(O)\C=C\Cl 35750 [0,1,0,0,0,0|2,0,0]=3 122 B5R0.1 O=C(O)\C=C\I 11671 [0,1,0,0,0,0|2,0,0]=3 123 B5R0.3 C#CC(=O)OC 13736 [0,1,0,0,0,0|1,0,1]=3 124 B5R0.3 C=CC(=O)CBr 13741 [0,1,0,0,0,0|1,0,0]=2 125 B5R0.3 C=CC(=O)CO 32353 [0,1,0,0,0,0|1,0,0]=2 126 B5R0.3 C=C[C@H](O)CO 19971 [0,1,0,0,0,0|1,0,2]=4 127 B5R0.3 CNC(=S)NN 10768 [0,1,0,0,0,0|2,1,0]=4 128 B5R0.3 COC(=O)CN 10899 [0,1,0,0,0,0|1,0,1]=3 129 B5R0.3 COC(=O)CS 10788 [0,1,0,0,0,0|0,1,1]=3 130 B5R0.3 COC(=O)NN 17404 [0,1,0,0,0,0|2,0,0]=3 131 B5R0.3 CSC(=S)NN 35538 [0,1,0,0,0,0|2,1,0]=4 132 B5R0.3 NNC(=O)NN 44870 [0,1,0,0,0,0|3,0,0]=4 133 B5R0.3 O=C(CO)CO 4053 [0,1,0,0,0,0|0,0,2]=3 134 B5R0.3 O=CC(Cl)C=O 27131 [0,1,0,0,0,0|1,0,1]=3 135 B5R0.3 O=CC(O)CO 13962 [0,1,0,0,0,0|0,0,2]=3 136 B5R0.3 O=C[C@@H](O)CO 6339 [0,1,0,0,0,0|0,0,2]=3 137 B5R0.3 O=C[C@@H](O)CO 6340 [0,1,0,0,0,0|0,0,2]=3 138 B5R0.3 O=C[C@H](O)CO 6338 [0,1,0,0,0,0|0,0,2]=3 139 B5R0.4 C=CC(C)(C)O 36012 [0,1,0,0,0,0|1,0,2]=4 140 B5R0.4 C=C[N+](C)(C)C 13126 [0,1,0,0,0,0|3,0,0]=4 141 B5R0.4 C=C[Si](C)(C)C 17258 [0,1,0,0,0,0|2,1,0]=4 142 B5R0.4 CC(C)(C)C=O 1910 [0,1,0,0,0,0|1,0,1]=3 143 B5R0.4 CC(C)(C)N=O 45117 [0,1,0,0,0,0|2,0,1]=4 144 B5R0.4 CNS(C)(=O)=O 23217 [0,1,0,0,0,0|3,0,0]=4 145 B5R0.4 CSS(C)(=O)=O 14140 [0,1,0,0,0,0|3,0,0]=4 146 B5R0.5 C=C(C)B(O)O 29476 [0,1,0,0,0,0|2,0,1]=4 147 B5R0.5 C=C(C)C(=C)C 36156 [0,1,0,0,0,0|2,0,0]=3 148 B5R0.5 C=C(C)C(=O)Cl 45061 [0,1,0,0,0,0|1,0,0]=2 149 B5R0.5 C=C(C)C(=O)[O-] 13118 [0,1,0,0,0,0|1,0,0]=2 150 B5R0.5 C=C(C)C(=O)[O-] 13119 [0,1,0,0,0,0|1,0,0]=2 151 B5R0.5 C=C(C)C(=O)[O-] 21062 [0,1,0,0,0,0|1,0,0]=2 152 B5R0.5 C=C(C)C(=O)[O-] 21065 [0,1,0,0,0,0|1,0,0]=2 153 B5R0.5 CC(=O)C(=O)O 18177 [0,1,0,0,0,0|0,0,0]=1 154 B5R0.5 CC(=O)C(C)Br 12679 [0,1,0,0,0,0|1,0,1]=3 155 B5R0.5 CC(Br)C(=O)Cl 35707 [0,1,0,0,0,0|1,0,1]=3 156 B5R0.5 CC(C)C(=O)Cl 18648 [0,1,0,0,0,0|1,0,1]=3 157 B5R0.5 CC(C)C(N)=O 21345 [0,1,0,0,0,0|1,0,1]=3 158 B5R0.5 CC(Cl)C(=O)O 5746 [0,1,0,0,0,0|1,0,1]=3 159 B5R0.5 CC(F)C(=O)O 13698 [0,1,0,0,0,0|1,0,1]=3 160 B5R0.5 CC(N)C(=O)O 11009 [0,1,0,0,0,0|1,0,1]=3 161 B5R0.5 CC(O)C(=O)O 30331 [0,1,0,0,0,0|0,0,2]=3 162 B5R0.5 CC(O)C(=O)[O-] 20459 [0,1,0,0,0,0|0,0,2]=3 163 B5R0.5 CN(C)C(=N)N 19198 [0,1,0,0,0,0|3,0,0]=4 164 B5R0.5 CN(C)C(=O)Cl 29326 [0,1,0,0,0,0|2,0,0]=3 165 B5R0.5 CN(C)C(=S)Cl 35206 [0,1,0,0,0,0|2,1,0]=4 166 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,1,0,0,0,0|1,0,1]=3 167 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,1,0,0,0,0|1,0,1]=3 168 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,1,0,0,0,0|1,0,1]=3 169 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,1,0,0,0,0|1,0,1]=3 170 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,1,0,0,0,0|0,0,2]=3 171 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,1,0,0,0,0|1,0,1]=3 172 B5R0.5 C[C@H](N)C(=O)O 12862 [0,1,0,0,0,0|1,0,1]=3 173 B5R0.5 C[C@H](N)C(N)=O 5715 [0,1,0,0,0,0|1,0,1]=3 174 B5R0.5 C[C@H](O)C(=O)O 26021 [0,1,0,0,0,0|0,0,2]=3 175 B5R0.5 C[N+](C)=C(Cl)Cl 32209 [0,1,0,0,0,0|3,0,0]=4 176 B5R0.5 NC(=O)C(N)=O 17273 [0,1,0,0,0,0|1,0,0]=2 177 B5R0.5 NC(=S)C(N)=S 20269 [0,1,0,0,0,0|1,2,0]=4 178 B5R0.5 NC(=S)[NH2+](=O)[O-] 18093 [0,1,0,0,0,0|2,1,0]=4 179 B5R0.5 O=C(O)C(=O)O 17416 [0,1,0,0,0,0|1,0,0]=2 180 B5R0.5 O=C(O)C(=O)O 22393 [0,1,0,0,0,0|1,0,0]=2 181 B5R0.5 O=C(O)C(F)F 12637 [0,1,0,0,0,0|2,0,1]=4 182 B5R0.5 O=C([O-])C(Cl)Cl 27176 [0,1,0,0,0,0|2,0,1]=4 183 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,1,0,0,0,0|1,0,1]=3 184 B5R1.2 O=C1CCC1 9021 [0,0,0,1,0,0|1,0,1]=3 185 B5R1.2 O=C1CCO1 2546 [0,0,0,1,0,0|2,0,0]=3 186 B5R1.2 O=C1COC1 15880 [0,0,0,1,0,0|0,0,2]=3 187 B5R1.2 O=C1CSC1 25389 [0,0,0,1,0,0|0,1,1]=3 188 B5R1.3 C=CC1CO1 23575 [0,0,0,1,0,0|1,0,2]=4 189 B5R1.3 O=CC1CC1 12460 [0,0,0,1,0,0|1,0,1]=3 190 B2R0.1 CCI 21355 [2,0,0,0,0,0|1,0,1]=4 191 B2R0.1 CCN 45201 [2,0,0,0,0,0|1,0,1]=4 192 B2R0.1 CC[O-] 26132 [2,0,0,0,0,0|0,0,2]=4 193 B2R0.1 CNC 18186 [2,0,0,0,0,0|1,0,1]=4 194 B2R0.1 CSC 14218 [2,0,0,0,0,0|1,0,1]=4 195 B2R0.1 CSC 36251 [2,0,0,0,0,0|1,0,1]=4 196 B2R0.1 C[Mg]Br 20745 [2,0,0,0,0,0|2,0,0]=4 197 B2R0.1 O=[PH2][O-] 12707 [2,0,0,0,0,0|1,0,1]=4 198 B4R0.2 C=CCCN 10268 [1,1,0,0,0,0|1,0,1]=4 199 B4R0.2 C=CCCN 36002 [1,1,0,0,0,0|1,0,1]=4 200 B4R0.2 C=CCCO 18909 [1,1,0,0,0,0|1,0,1]=4 201 B4R0.2 C=COCC 18645 [1,1,0,0,0,0|1,0,1]=4 202 B4R0.2 CCN=C=O 18636 [1,1,0,0,0,0|0,0,2]=4 203 B4R0.2 C\C=C\CC 19602 [1,1,0,0,0,0|1,0,0]=3 204 B4R0.2 C\C=C\CO 21075 [1,1,0,0,0,0|0,0,1]=3 205 B4R0.2 N#CCC=O 18435 [1,1,0,0,0,0|0,0,2]=4 206 B4R0.2 O=[Dy]O[Dy]=O 24590 [1,1,0,0,0,0|2,0,0]=4 207 B4R0.3 CP(=O)(Cl)Cl 25538 [1,1,0,0,0,0|2,0,0]=4 208 B4R0.3 CS(=O)(=O)Cl 1917 [1,1,0,0,0,0|1,0,0]=3 209 B4R0.3 CS(=O)(=O)O 11149 [1,1,0,0,0,0|1,0,0]=3 210 B4R0.3 CS(=O)(=O)[O-] 11154 [1,1,0,0,0,0|1,0,0]=3 211 B4R0.3 CS(=O)(=O)[O-] 2058 [1,1,0,0,0,0|1,0,0]=3 212 B4R0.3 NS(=O)(=O)Cl 21857 [1,1,0,0,0,0|2,0,0]=4 213 B4R0.3 O=I(=O)(=O)O 10330 [1,1,0,0,0,0|2,0,0]=4 214 B4R0.3 O=I(=O)(=O)[O-] 21354 [1,1,0,0,0,0|2,0,0]=4 215 B4R0.3 O=S(=O)(Cl)Cl 25435 [1,1,0,0,0,0|2,0,0]=4 216 B4R0.3 O=S(=O)(O)O 15719 [1,1,0,0,0,0|2,0,0]=4 217 B4R0.3 O=S(=O)(O)O 23245 [1,1,0,0,0,0|2,0,0]=4 218 B4R0.3 O=S(=O)(O)O 27282 [1,1,0,0,0,0|2,0,0]=4 219 B4R0.3 O=S(=O)(O)O 35641 [1,1,0,0,0,0|2,0,0]=4 220 B4R0.3 O=S(=O)([O-])[O-] 31942 [1,1,0,0,0,0|2,0,0]=4 221 B4R0.3 O=S(=O)([O-])[O-] 31944 [1,1,0,0,0,0|2,0,0]=4 222 B6R0.1 C#CC(=O)OCC 4070 [0,2,0,0,0,0|1,0,1]=4 223 B6R0.1 C=CC(=O)OCC 24719 [0,2,0,0,0,0|1,0,0]=3 224 B6R0.1 CC#CC(=O)OC 12783 [0,2,0,0,0,0|1,0,1]=4 225 B6R0.1 CCOC(=O)C#N 26282 [0,2,0,0,0,0|1,0,1]=4 226 B6R0.1 CCOC(=O)C=O 27307 [0,2,0,0,0,0|0,0,0]=2 227 B6R0.1 CCOC(=O)CF 23757 [0,2,0,0,0,0|1,0,1]=4 228 B6R0.1 CCOC(=O)CN 10926 [0,2,0,0,0,0|1,0,1]=4 229 B6R0.1 CCOC(=O)NO 12451 [0,2,0,0,0,0|1,0,1]=4 230 B6R0.1 CC\C=C(/C)C=O 36081 [0,2,0,0,0,0|1,0,0]=3 231 B6R0.1 CNCC(=O)OC 10901 [0,2,0,0,0,0|1,0,1]=4 232 B6R0.1 COC(=O)CCBr 19970 [0,2,0,0,0,0|1,0,1]=4 233 B6R0.1 COC(=O)CCN 10900 [0,2,0,0,0,0|1,0,1]=4 234 B6R0.1 COC(=O)NC=O 23790 [0,2,0,0,0,0|0,0,0]=2 235 B6R0.1 COC(=O)\C=C\F 12658 [0,2,0,0,0,0|1,0,0]=3 236 B6R0.1 COC(=O)\C=C\I 11669 [0,2,0,0,0,0|1,0,0]=3 237 B6R0.1 N#CCC(=O)NN 45189 [0,2,0,0,0,0|2,0,0]=4 238 B6R0.1 O=C(CBr)CCBr 35308 [0,2,0,0,0,0|1,0,1]=4 239 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [0,2,0,0,0,0|1,0,1]=4 240 B6R0.2 CC(=O)NC(=N)N 3986 [0,2,0,0,0,0|1,0,0]=3 241 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,2,0,0,0,0|1,0,0]=3 242 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,2,0,0,0,0|1,0,0]=3 243 B6R0.2 CC(C)=CC(=O)O 21295 [0,2,0,0,0,0|1,0,0]=3 244 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,2,0,0,0,0|1,0,1]=4 245 B6R0.2 CC(O)CC(=O)O 13860 [0,2,0,0,0,0|0,0,2]=4 246 B6R0.2 CN(C)CC(=O)O 21520 [0,2,0,0,0,0|2,0,0]=4 247 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,2,0,0,0,0|1,0,1]=4 248 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,2,0,0,0,0|1,0,1]=4 249 B6R0.2 NC(=O)C[N+](=O)[O-] 33395 [0,2,0,0,0,0|1,0,1]=4 250 B6R0.2 O=C(O)CC(=O)O 35063 [0,2,0,0,0,0|1,0,0]=3 251 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [0,2,0,0,0,0|1,0,1]=4 252 B6R0.3 C=CC(N)C(=O)O 21785 [0,2,0,0,0,0|2,0,0]=4 253 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [0,2,0,0,0,0|2,0,0]=4 254 B6R0.3 C=C[C@H](N)C(=O)O 21786 [0,2,0,0,0,0|2,0,0]=4 255 B6R0.3 C=C[C@H](N)C(=O)O 29432 [0,2,0,0,0,0|2,0,0]=4 256 B6R0.3 CC(C)C(=O)CBr 35792 [0,2,0,0,0,0|1,0,1]=4 257 B6R0.3 CC(CN)C(=O)O 21922 [0,2,0,0,0,0|1,0,1]=4 258 B6R0.3 CC(CN)C(=O)O 30383 [0,2,0,0,0,0|1,0,1]=4 259 B6R0.3 CCC(=O)C(=O)O 24837 [0,2,0,0,0,0|0,0,0]=2 260 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,2,0,0,0,0|0,0,0]=2 261 B6R0.3 CCC(Br)C(=O)O 14564 [0,2,0,0,0,0|1,0,1]=4 262 B6R0.3 CCC(N)C(=O)O 27168 [0,2,0,0,0,0|1,0,1]=4 263 B6R0.3 CCN(C)C(=O)Cl 16066 [0,2,0,0,0,0|2,0,0]=4 264 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,2,0,0,0,0|1,0,1]=4 265 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,2,0,0,0,0|1,0,1]=4 266 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,2,0,0,0,0|1,0,1]=4 267 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,2,0,0,0,0|1,0,1]=4 268 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,2,0,0,0,0|1,0,1]=4 269 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,2,0,0,0,0|1,0,1]=4 270 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,2,0,0,0,0|1,0,1]=4 271 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,2,0,0,0,0|1,0,1]=4 272 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,2,0,0,0,0|1,0,1]=4 273 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,2,0,0,0,0|1,0,1]=4 274 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,2,0,0,0,0|1,0,1]=4 275 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,2,0,0,0,0|0,0,2]=4 276 B6R0.3 CN(C)C(=O)CBr 35884 [0,2,0,0,0,0|1,0,1]=4 277 B6R0.3 CN(C)C(=O)CCl 35615 [0,2,0,0,0,0|1,0,1]=4 278 B6R0.3 CN(C)C(=O)CN 22320 [0,2,0,0,0,0|1,0,1]=4 279 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,2,0,0,0,0|1,0,1]=4 280 B6R0.3 COC(=O)C(C)=O 35415 [0,2,0,0,0,0|0,0,0]=2 281 B6R0.3 COC(=O)C(C)N 10905 [0,2,0,0,0,0|1,0,1]=4 282 B6R0.3 COC(=O)C(F)F 29091 [0,2,0,0,0,0|1,0,1]=4 283 B6R0.3 COC(=O)[C@@H](C)N 10885 [0,2,0,0,0,0|1,0,1]=4 284 B6R0.3 COC(=O)[C@@H](C)O 6056 [0,2,0,0,0,0|0,0,2]=4 285 B6R0.3 COC(=O)[C@H](C)Cl 6064 [0,2,0,0,0,0|1,0,1]=4 286 B6R0.3 COC(=O)[C@H](C)N 10884 [0,2,0,0,0,0|1,0,1]=4 287 B6R0.3 COC(=O)[C@H](C)O 12893 [0,2,0,0,0,0|0,0,2]=4 288 B6R0.3 CON(C)C(C)=O 12775 [0,2,0,0,0,0|1,0,1]=4 289 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,2,0,0,0,0|0,0,2]=4 290 B6R0.3 C\C=C(/C)B(O)O 34641 [0,2,0,0,0,0|1,0,1]=4 291 B6R0.3 C\C=C(/C)C(=O)O 30426 [0,2,0,0,0,0|1,0,0]=3 292 B6R0.3 NC(=O)[C@@H](N)CO 26034 [0,2,0,0,0,0|1,0,1]=4 293 B6R0.3 NC(CO)C(=O)O 11003 [0,2,0,0,0,0|1,0,1]=4 294 B6R0.3 NC(CS)C(=O)O 12372 [0,2,0,0,0,0|1,0,1]=4 295 B6R0.3 NCC(N)C(=O)O 13822 [0,2,0,0,0,0|1,0,1]=4 296 B6R0.3 NCC(O)C(=O)O 23947 [0,2,0,0,0,0|0,0,2]=4 297 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,2,0,0,0,0|1,0,1]=4 298 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,2,0,0,0,0|1,0,1]=4 299 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,2,0,0,0,0|1,0,1]=4 300 B6R0.3 NC[C@H](O)C(=O)O 26012 [0,2,0,0,0,0|0,0,2]=4 301 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,2,0,0,0,0|1,0,1]=4 302 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,2,0,0,0,0|1,0,1]=4 303 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,2,0,0,0,0|1,0,1]=4 304 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,2,0,0,0,0|1,0,1]=4 305 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,2,0,0,0,0|1,0,1]=4 306 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,2,0,0,0,0|1,0,1]=4 307 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,2,0,0,0,0|1,0,1]=4 308 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,2,0,0,0,0|1,0,1]=4 309 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,2,0,0,0,0|1,0,1]=4 310 B6R0.4 C=CCCC(=O)O 20009 [0,2,0,0,0,0|2,0,0]=4 311 B6R0.4 C=CCOC(=O)Cl 20427 [0,2,0,0,0,0|2,0,0]=4 312 B6R0.4 CC(=O)CCCCl 17207 [0,2,0,0,0,0|1,0,1]=4 313 B6R0.4 CC(=O)NCCN 19141 [0,2,0,0,0,0|1,0,1]=4 314 B6R0.4 CC(=O)OCCBr 19081 [0,2,0,0,0,0|1,0,1]=4 315 B6R0.4 CC\C=C\C(C)=O 32068 [0,2,0,0,0,0|1,0,0]=3 316 B6R0.4 CO\C=C\C(C)=O 28206 [0,2,0,0,0,0|0,0,1]=3 317 B6R0.5 CC(C)(C)CC=O 3076 [0,2,0,0,0,0|1,0,1]=4 318 B6R0.8 C=CS(=O)(=O)NC 11258 [0,2,0,0,0,0|2,0,0]=4 319 B6R0.7 CC(=O)C(C)(C)O 20018 [0,2,0,0,0,0|0,0,2]=4 320 B6R0.7 CC(C)(Br)C(=O)Br 18672 [0,2,0,0,0,0|1,0,1]=4 321 B6R0.7 CC(C)(C)C(=O)O 16826 [0,2,0,0,0,0|1,0,1]=4 322 B6R0.7 CC(C)(C)C(=O)[O-] 31972 [0,2,0,0,0,0|1,0,1]=4 323 B6R0.7 CC(C)(N)C(=O)O 16474 [0,2,0,0,0,0|1,0,1]=4 324 B6R0.7 CC(C)(N)C(N)=O 31964 [0,2,0,0,0,0|1,0,1]=4 325 B6R0.7 CC(F)(F)C(=O)O 35923 [0,2,0,0,0,0|1,0,1]=4 326 B4R1.2 CC1=CC1 18904 [1,0,0,1,0,0|1,0,0]=3 327 B6R1.2 BrC1=CCCC1 29715 [0,1,0,1,0,0|2,0,0]=4 328 B6R1.2 CC1=CC=CO1 11230 [0,1,0,1,0,0|1,0,1]=4 329 B6R1.2 CC1=CC=CS1 5204 [0,1,0,1,0,0|1,1,0]=4 330 B6R1.2 CC1=CC=NN1 10442 [0,1,0,1,0,0|2,0,0]=4 331 B6R1.2 CC1=CC=NO1 8634 [0,1,0,1,0,0|1,0,1]=4 332 B6R1.2 CC1=CC=NS1 45145 [0,1,0,1,0,0|1,1,0]=4 333 B6R1.2 CC1=CNC=C1 13921 [0,1,0,1,0,0|2,0,0]=4 334 B6R1.2 CC1=CNC=N1 7153 [0,1,0,1,0,0|2,0,0]=4 335 B6R1.2 CC1=CNN=C1 13055 [0,1,0,1,0,0|2,0,0]=4 336 B6R1.2 CC1=COC=C1 19993 [0,1,0,1,0,0|1,0,1]=4 337 B6R1.2 CC1=COC=N1 23604 [0,1,0,1,0,0|1,0,1]=4 338 B6R1.2 CC1=CON=C1 24245 [0,1,0,1,0,0|1,0,1]=4 339 B6R1.2 CC1=CSC=C1 5565 [0,1,0,1,0,0|1,1,0]=4 340 B6R1.2 CC1=CSC=N1 23683 [0,1,0,1,0,0|1,1,0]=4 341 B6R1.2 CC1=NC=CN1 8049 [0,1,0,1,0,0|2,0,0]=4 342 B6R1.2 CC1=NC=CS1 15749 [0,1,0,1,0,0|1,1,0]=4 343 B6R1.2 CC1=NNC=C1 13253 [0,1,0,1,0,0|2,0,0]=4 344 B6R1.2 CC1=NNC=N1 23317 [0,1,0,1,0,0|2,0,0]=4 345 B6R1.2 O=C1C=CCC1 9803 [0,1,0,1,0,0|1,0,0]=3 346 B6R1.2 O=C1C=CCN1 23871 [0,1,0,1,0,0|1,0,0]=3 347 B6R1.2 O=C1C=CNN1 23624 [0,1,0,1,0,0|2,0,0]=4 348 B6R1.2 O=C1C=CON1 27643 [0,1,0,1,0,0|1,0,1]=4 349 B6R1.2 O=C1C=CSN1 20292 [0,1,0,1,0,0|1,1,0]=4 350 B6R1.2 O=C1CC=CC1 12654 [0,1,0,1,0,0|1,0,0]=3 351 B6R1.2 O=C1CC=NN1 23623 [0,1,0,1,0,0|2,0,0]=4 352 B6R1.2 O=C1CCCC1 30304 [0,1,0,1,0,0|1,0,1]=4 353 B6R1.2 O=C1CCCN1 19110 [0,1,0,1,0,0|1,0,1]=4 354 B6R1.2 O=C1CCNC1 21931 [0,1,0,1,0,0|1,0,1]=4 355 B6R1.2 O=C1CCOC1 15127 [0,1,0,1,0,0|0,0,2]=4 356 B6R1.2 O=C1CCSC1 5575 [0,1,0,1,0,0|0,1,1]=4 357 B6R1.2 O=C1CNCN1 23395 [0,1,0,1,0,0|1,0,1]=4 358 B6R1.2 O=C1NC=CN1 18114 [0,1,0,1,0,0|2,0,0]=4 359 B6R1.2 O=C1NCCO1 8624 [0,1,0,1,0,0|2,0,0]=4 360 B6R1.2 O=C1NCCS1 14582 [0,1,0,1,0,0|2,0,0]=4 361 B6R1.5 NC1CC(=O)C1 16442 [0,1,0,1,0,0|1,0,1]=4 362 B6R1.11 CC(=O)C1CC1 16205 [0,1,0,1,0,0|1,0,1]=4 363 B6R1.11 NC(=O)C1CC1 21401 [0,1,0,1,0,0|1,0,1]=4 364 B6R1.11 O=C(Cl)C1CC1 10555 [0,1,0,1,0,0|1,0,1]=4 365 B6R1.11 O=C(O)C1CC1 10557 [0,1,0,1,0,0|1,0,1]=4 366 B6R1.11 O=C([O-])C1CO1 26336 [0,1,0,1,0,0|0,0,2]=4 367 B6R1.6 O=CC1CCC1 23840 [0,1,0,1,0,0|1,0,1]=4