0 B5R0.5 C=C(C)C(=C)C 36156 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.5 CC(=O)C(C)Br 12679 [0,0,0,0,0,0|1,1,1]=3 2 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,0,0,0,0|2,1,1]=4 3 B5R0.5 CC(Br)C(C)Br 12534 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.5 CC(C)B(O)O 7987 [0,0,0,0,0,0|3,1,0]=4 5 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,0,0,0,0|2,1,1]=4 6 B5R0.5 CC(C)C(C)O 32297 [0,0,0,0,0,0|1,1,0]=2 7 B5R0.5 CC(C)C(N)=O 21345 [0,0,0,0,0,0|2,1,1]=4 8 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,0,0,0,0|2,1,1]=4 9 B5R0.5 CC(F)C(=O)O 13698 [0,0,0,0,0,0|2,1,1]=4 10 B5R0.5 CC(N)B(O)O 33616 [0,0,0,0,0,0|3,1,0]=4 11 B5R0.5 CC(N)C(=O)O 11009 [0,0,0,0,0,0|2,1,1]=4 12 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,0,0|1,2,1]=4 13 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,0,0,0,0|1,2,1]=4 14 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,0,0,0,0|2,1,1]=4 15 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,0,0,0,0|2,1,1]=4 16 B5R0.5 C[C@@H](N)B(O)O 33655 [0,0,0,0,0,0|3,1,0]=4 17 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,0,0,0,0|2,1,1]=4 18 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,0,0,0,0|2,1,1]=4 19 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,0,0|1,2,1]=4 20 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,0,0,0,0|2,1,1]=4 21 B5R0.5 C[C@H](N)B(O)O 33647 [0,0,0,0,0,0|3,1,0]=4 22 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,0,0,0,0|2,1,1]=4 23 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,0,0,0,0|2,1,1]=4 24 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,0,0|1,2,1]=4 25 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,0,0,0,0|2,1,1]=4 26 B4R0.1 C#C[C@@H](C)O 20211 [1,0,0,0,0,0|0,1,2]=4 27 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|1,1,1]=4 29 B4R0.1 CC(C)CI 3951 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.1 CC(C)NN 26972 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.1 CC(O)CBr 12555 [1,0,0,0,0,0|1,1,0]=3 32 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.1 CCB(O)O 7960 [1,0,0,0,0,0|2,1,0]=4 34 B4R0.1 CCC(C)Br 3753 [1,0,0,0,0,0|1,0,0]=2 35 B4R0.1 CCC(C)I 3940 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.1 CCC(C)O 6718 [1,0,0,0,0,0|0,1,0]=2 37 B4R0.1 CCC([NH-])=O 10938 [1,0,0,0,0,0|1,1,1]=4 38 B4R0.1 CCN(C)C 10322 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 CCS(=O)[O-] 24643 [1,0,0,0,0,0|2,1,0]=4 40 B4R0.1 CC[C@@H](C)N 6741 [1,0,0,0,0,0|1,0,0]=2 41 B4R0.1 CC[C@@H](C)O 6717 [1,0,0,0,0,0|0,1,0]=2 42 B4R0.1 CC[C@H](C)N 6743 [1,0,0,0,0,0|1,0,0]=2 43 B4R0.1 CNC(C)C 10279 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.1 COC(C)=N 2122 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.1 COC(Cl)Cl 2376 [1,0,0,0,0,0|3,0,0]=4 46 B4R0.1 C[C@@H](Cl)CO 8287 [1,0,0,0,0,0|1,1,0]=3 47 B4R0.1 C[C@@H](N)CN 29215 [1,0,0,0,0,0|2,0,0]=3 48 B4R0.1 C[C@@H](N)CO 9884 [1,0,0,0,0,0|1,1,0]=3 49 B4R0.1 C[C@@H](O)CBr 23955 [1,0,0,0,0,0|1,1,0]=3 50 B4R0.1 C[C@@H](O)CCl 14071 [1,0,0,0,0,0|1,1,0]=3 51 B4R0.1 C[C@@H](O)CI 23956 [1,0,0,0,0,0|1,1,0]=3 52 B4R0.1 C[C@@H](O)CN 5721 [1,0,0,0,0,0|1,1,0]=3 53 B4R0.1 C[C@@H](O)CO 5857 [1,0,0,0,0,0|0,2,0]=3 54 B4R0.1 C[C@H](Cl)CO 8285 [1,0,0,0,0,0|1,1,0]=3 55 B4R0.1 C[C@H](N)CN 15232 [1,0,0,0,0,0|2,0,0]=3 56 B4R0.1 C[C@H](N)CO 5710 [1,0,0,0,0,0|1,1,0]=3 57 B4R0.1 C[C@H](O)CBr 20478 [1,0,0,0,0,0|1,1,0]=3 58 B4R0.1 C[C@H](O)CCl 14072 [1,0,0,0,0,0|1,1,0]=3 59 B4R0.1 C[C@H](O)CN 5720 [1,0,0,0,0,0|1,1,0]=3 60 B4R0.1 C[C@H](O)CO 5853 [1,0,0,0,0,0|0,2,0]=3 61 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|1,0,2]=4 62 B4R0.1 OCC(F)F 26977 [1,0,0,0,0,0|2,1,0]=4 63 B4R0.1 PCC(Cl)Cl 6479 [1,0,0,0,0,0|3,0,0]=4 64 B4R0.1 [C-]#[N+]C(C)C 29396 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.3 CC(C)C(=O)CBr 35792 [0,1,0,0,0,0|1,1,1]=4 66 B6R0.3 CC(C)[C@@H](N)CO 5789 [0,1,0,0,0,0|2,0,0]=3 67 B6R0.3 CC(C)[C@H](N)CO 5790 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.3 COC(=O)C(C)N 10905 [0,1,0,0,0,0|1,1,1]=4 69 B6R0.3 COC(=O)[C@@H](C)N 10885 [0,1,0,0,0,0|1,1,1]=4 70 B6R0.3 COC(=O)[C@@H](C)O 6056 [0,1,0,0,0,0|0,2,1]=4 71 B6R0.3 COC(=O)[C@H](C)Cl 6064 [0,1,0,0,0,0|1,1,1]=4 72 B6R0.3 COC(=O)[C@H](C)N 10884 [0,1,0,0,0,0|1,1,1]=4 73 B6R0.3 COC(=O)[C@H](C)O 12893 [0,1,0,0,0,0|0,2,1]=4 74 B6R0.7 CC(=O)C(C)(C)O 20018 [0,1,0,0,0,0|0,2,1]=4 75 B6R0.7 CC(N)C(F)(F)F 21312 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.7 CC(O)C(F)(F)F 12648 [0,1,0,0,0,0|2,1,0]=4 77 B6R0.7 CN(C)C(C)(C)N 31827 [0,1,0,0,0,0|3,0,0]=4 78 B6R0.7 CP(Cl)C(C)(C)C 18817 [0,1,0,0,0,0|3,0,0]=4 79 B6R0.7 C[C@@H](N)C(F)(F)F 21930 [0,1,0,0,0,0|3,0,0]=4 80 B6R0.7 C[C@H](N)C(F)(F)F 21929 [0,1,0,0,0,0|3,0,0]=4 81 B6R0.7 C[C@H](N)C(F)(F)F 24084 [0,1,0,0,0,0|3,0,0]=4 82 B6R1.11 CC(=O)C1CC1 16205 [0,0,0,1,0,0|1,1,1]=4 83 B6R0.2 CC(C)[NH2+]C(C)C 30286 [0,0,0,0,0,1|2,0,0]=3 84 B6R0.2 CC(N)CN(C)C 21318 [0,0,0,0,0,1|3,0,0]=4 85 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [0,0,0,0,0,1|0,2,0]=3 86 B6R0.2 C[C@H](N)CN(C)C 31826 [0,0,0,0,0,1|3,0,0]=4 87 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [0,0,0,0,0,1|0,2,0]=3 88 B3R0.1 CCCI 3977 [2,0,0,0,0,0|1,0,0]=3 89 B3R0.1 CCC[S-] 35319 [2,0,0,0,0,0|0,0,1]=3 90 B3R0.1 CCNC 10275 [2,0,0,0,0,0|1,0,0]=3 91 B3R0.1 CCNN 16833 [2,0,0,0,0,0|2,0,0]=4 92 B3R0.1 CCON 35706 [2,0,0,0,0,0|2,0,0]=4 93 B3R0.1 CC[Mg]Br 23799 [2,0,0,0,0,0|2,0,0]=4 94 B3R0.1 CNOC 25934 [2,0,0,0,0,0|2,0,0]=4 95 B3R0.1 COCBr 23167 [2,0,0,0,0,0|2,0,0]=4 96 B3R0.1 CSSC 9665 [2,0,0,0,0,0|2,0,0]=4 97 B3R0.1 NCCBr 32344 [2,0,0,0,0,0|2,0,0]=4 98 B3R0.1 NCCF 19132 [2,0,0,0,0,0|2,0,0]=4 99 B3R0.1 NCCO 24767 [2,0,0,0,0,0|1,1,0]=4 100 B3R0.1 SCCS 12844 [2,0,0,0,0,0|0,0,0]=2 101 B3R0.2 CC(C)Br 18655 [2,0,0,0,0,0|1,0,0]=3 102 B3R0.2 CC(C)I 21400 [2,0,0,0,0,0|1,0,0]=3 103 B3R0.2 CC(F)F 21302 [2,0,0,0,0,0|2,0,0]=4 104 B3R0.2 CN(C)C 18299 [2,0,0,0,0,0|2,0,0]=4 105 B3R0.2 CP(C)C 20413 [2,0,0,0,0,0|2,0,0]=4 106 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|1,1,0]=4 107 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|1,1,0]=4 108 B3R0.2 C[S+](C)C 44700 [2,0,0,0,0,0|2,0,0]=4 109 B5R0.1 C#CCC(C)O 26123 [1,1,0,0,0,0|0,1,1]=4 110 B5R0.1 CC(Br)CCBr 3866 [1,1,0,0,0,0|1,0,0]=3 111 B5R0.1 CC(C)CCI 3950 [1,1,0,0,0,0|1,0,0]=3 112 B5R0.1 CC(C)CNN 18739 [1,1,0,0,0,0|2,0,0]=4 113 B5R0.1 CC(N)CCO 29198 [1,1,0,0,0,0|1,0,0]=3 114 B5R0.1 CCCC(C)N 26317 [1,1,0,0,0,0|1,0,0]=3 115 B5R0.1 CCC[C@@H](C)O 6721 [1,1,0,0,0,0|0,1,0]=3 116 B5R0.1 CCC[C@H](C)O 6719 [1,1,0,0,0,0|0,1,0]=3 117 B5R0.1 CCNC(C)C 10283 [1,1,0,0,0,0|1,0,0]=3 118 B5R0.1 CCOC(C)=N 2020 [1,1,0,0,0,0|1,0,1]=4 119 B5R0.1 CCSC(C)=S 12459 [1,1,0,0,0,0|0,0,2]=4 120 B5R0.1 CN(C)CCS 35662 [1,1,0,0,0,0|2,0,0]=4 121 B5R0.1 COCC(C)O 1904 [1,1,0,0,0,0|0,1,0]=3 122 B5R0.1 COC[C@@H](C)O 6714 [1,1,0,0,0,0|0,1,0]=3 123 B5R0.1 COC[C@H](C)O 6715 [1,1,0,0,0,0|0,1,0]=3 124 B5R0.1 C[C@@H](O)CCO 6724 [1,1,0,0,0,0|0,1,0]=3 125 B5R0.1 C[C@H](O)CCO 6722 [1,1,0,0,0,0|0,1,0]=3 126 B5R0.3 C#CC(O)CC 26391 [1,1,0,0,0,0|0,1,1]=4 127 B5R0.3 CCC(N)CO 14779 [1,1,0,0,0,0|1,0,0]=3 128 B5R0.3 CCP(Cl)CC 6480 [1,1,0,0,0,0|2,0,0]=4 129 B5R0.3 CC[C@@H](O)CO 14093 [1,1,0,0,0,0|0,1,0]=3 130 B5R0.3 CC[C@H](C)C#N 32183 [1,1,0,0,0,0|1,0,0]=3 131 B5R0.3 CC[C@H](C)CN 16256 [1,1,0,0,0,0|1,0,0]=3 132 B5R0.3 CC[C@H](O)CO 14096 [1,1,0,0,0,0|0,1,0]=3 133 B5R0.3 COC(=O)CS 10788 [1,1,0,0,0,0|0,1,1]=4 134 B5R0.3 CO[C@@H](C)CN 17733 [1,1,0,0,0,0|1,1,0]=4 135 B5R0.3 CO[C@@H](C)CN 17747 [1,1,0,0,0,0|1,1,0]=4 136 B5R0.3 CO[C@@H](C)CO 26646 [1,1,0,0,0,0|0,2,0]=4 137 B5R0.3 CO[C@H](C)CN 17734 [1,1,0,0,0,0|1,1,0]=4 138 B5R0.3 CO[C@H](C)CN 17748 [1,1,0,0,0,0|1,1,0]=4 139 B5R0.3 NC(CO)CO 11931 [1,1,0,0,0,0|1,1,0]=4 140 B5R0.3 NC[C@@H](O)CO 5711 [1,1,0,0,0,0|0,2,0]=4 141 B5R0.3 NC[C@H](O)CCl 34211 [1,1,0,0,0,0|1,1,0]=4 142 B5R0.3 NC[C@H](O)CO 5712 [1,1,0,0,0,0|0,2,0]=4 143 B5R0.3 OC(CCl)CCl 5871 [1,1,0,0,0,0|1,1,0]=4 144 B5R0.3 OCC(O)CCl 21311 [1,1,0,0,0,0|0,2,0]=4 145 B5R0.3 OCC(O)CO 16092 [1,1,0,0,0,0|0,2,0]=4 146 B5R0.3 OC[C@@H](O)CCl 5741 [1,1,0,0,0,0|0,2,0]=4 147 B5R0.3 OC[C@H](O)CCl 5740 [1,1,0,0,0,0|0,2,0]=4 148 B5R0.4 CC(C)(C)CN 28998 [1,1,0,0,0,0|2,0,0]=4 149 B5R0.4 CC(C)(N)CN 28209 [1,1,0,0,0,0|2,0,0]=4 150 B5R0.4 CC(C)(N)CO 2208 [1,1,0,0,0,0|1,1,0]=4 151 B5R0.4 CC(C)(O)CCl 3675 [1,1,0,0,0,0|1,1,0]=4 152 B5R0.4 CC(C)(O)CN 32121 [1,1,0,0,0,0|1,1,0]=4 153 B5R0.4 CC(C)(S)CN 28945 [1,1,0,0,0,0|1,0,0]=3 154 B5R0.4 CC(F)(F)CN 35941 [1,1,0,0,0,0|2,0,0]=4 155 B5R0.4 CC(F)(F)CO 35038 [1,1,0,0,0,0|1,1,0]=4 156 B5R0.4 CCC(C)(C)O 21405 [1,1,0,0,0,0|0,1,0]=3 157 B7R0.2 CC(C)C[C@@H](N)CO 12435 [0,1,0,0,0,1|2,0,0]=4 158 B7R0.2 CC(C)C[C@H](N)CO 25957 [0,1,0,0,0,1|2,0,0]=4 159 B7R0.9 CC(O)CC(C)(C)O 35284 [0,1,0,0,0,1|0,2,0]=4 160 B7R0.16 CC(C)P(Cl)C(C)C 6476 [0,1,0,0,0,1|2,0,0]=4 161 B7R0.10 OC[C@@H](O)[C@H](O)CO 6771 [0,2,0,0,0,0|0,2,0]=4 162 B7R0.17 CC(C)(O)C(C)(C)O 29431 [0,2,0,0,0,0|0,2,0]=4 163 B5R1.2 BrC1COC1 35713 [1,0,0,1,0,0|1,1,0]=4 164 B5R1.2 FC1CNC1 10162 [1,0,0,1,0,0|2,0,0]=4 165 B5R1.2 FC1CNC1 24864 [1,0,0,1,0,0|2,0,0]=4 166 B5R1.2 IC1COC1 29373 [1,0,0,1,0,0|1,1,0]=4 167 B5R1.2 NC1CCC1 11047 [1,0,0,1,0,0|1,0,0]=3 168 B5R1.2 NC1CCC1 35736 [1,0,0,1,0,0|1,0,0]=3 169 B5R1.2 NC1COC1 20414 [1,0,0,1,0,0|1,1,0]=4 170 B5R1.2 O=C1CCC1 9021 [1,0,0,1,0,0|0,1,1]=4 171 B5R1.2 O=C1CSC1 25389 [1,0,0,1,0,0|0,1,1]=4 172 B5R1.2 OC1CCC1 27295 [1,0,0,1,0,0|0,1,0]=3 173 B5R1.2 OC1CNC1 10157 [1,0,0,1,0,0|1,1,0]=4 174 B5R1.2 OC1CNC1 12930 [1,0,0,1,0,0|1,1,0]=4 175 B5R1.2 OC1COC1 17367 [1,0,0,1,0,0|0,2,0]=4 176 B5R1.3 BrCC1CC1 13771 [1,0,0,1,0,0|2,0,0]=4 177 B5R1.3 BrCC1CO1 21362 [1,0,0,1,0,0|1,1,0]=4 178 B5R1.3 CC[C@@H]1CO1 14098 [1,0,0,1,0,0|0,1,0]=3 179 B5R1.3 CC[C@H]1CO1 14100 [1,0,0,1,0,0|0,1,0]=3 180 B5R1.3 ClCC1CC1 10983 [1,0,0,1,0,0|2,0,0]=4 181 B5R1.3 ClCC1CO1 5779 [1,0,0,1,0,0|1,1,0]=4 182 B5R1.3 ClCC1CO1 5780 [1,0,0,1,0,0|1,1,0]=4 183 B5R1.3 OCC1CC1 9773 [1,0,0,1,0,0|1,1,0]=4 184 B5R1.3 OCC1CO1 21960 [1,0,0,1,0,0|0,2,0]=4 185 B5R1.3 OC[C@@H]1CO1 5832 [1,0,0,1,0,0|0,2,0]=4 186 B5R1.3 OC[C@H]1CO1 5836 [1,0,0,1,0,0|0,2,0]=4 187 B5R1.4 CC1OC1C 35217 [1,0,0,1,0,0|0,1,0]=3 188 B5R1.5 CC1(C)CO1 12772 [1,0,0,1,0,0|1,1,0]=4 189 B7R1.2 N[C@@H]1CC[C@@H](O)C1 20430 [0,0,0,1,0,1|1,1,0]=4 190 B7R1.2 N[C@@H]1CC[C@@H](O)C1 23914 [0,0,0,1,0,1|1,1,0]=4 191 B7R1.2 N[C@H]1CC[C@@H](O)C1 32220 [0,0,0,1,0,1|1,1,0]=4 192 B7R1.4 CC1OCCC1S 9972 [0,1,0,1,0,0|0,1,0]=3 193 B7R1.4 F[C@@H]1CNC[C@H]1F 23640 [0,1,0,1,0,0|2,0,0]=4 194 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [0,1,0,1,0,0|1,1,0]=4 195 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [0,1,0,1,0,0|1,1,0]=4 196 B7R1.4 O[C@H]1COC[C@H]1O 14164 [0,1,0,1,0,0|0,2,0]=4 197 B7R1.18 CC(O)C1CCC1 16458 [0,1,0,1,0,0|1,1,0]=4 198 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,0,0,0,0,2|0,2,0]=4