0 B5R0.1 C#CCC(C)O 26123 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 C=CCB(O)O 24067 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.1 CC(Br)CCBr 3866 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CC(C)=CC=O 3075 [0,0,0,0,0,0|0,0,2]=2 4 B5R0.1 CC(C)=CCBr 35170 [0,0,0,0,0,0|1,0,3]=4 5 B5R0.1 CC(C)CCI 3950 [0,0,0,0,0,0|1,0,1]=2 6 B5R0.1 CC(C)CNN 18739 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.1 CC(C)N=C=S 16501 [0,0,0,0,0,0|1,1,1]=3 8 B5R0.1 CC(N)CCO 29198 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.1 CCCC(C)N 26317 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 CCC[C@@H](C)O 6721 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.1 CCC[C@H](C)O 6719 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.1 CCNC(C)C 10283 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.1 CN(C)CC=O 26115 [0,0,0,0,0,0|1,0,0]=1 14 B5R0.1 CN(C)CCS 35662 [0,0,0,0,0,0|1,1,1]=3 15 B5R0.1 COCC(C)O 1904 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.1 COC[C@@H](C)O 6714 [0,0,0,0,0,0|3,0,0]=3 17 B5R0.1 COC[C@H](C)O 6715 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 C[C@@H](O)CCO 6724 [0,0,0,0,0,0|1,0,2]=3 19 B5R0.1 C[C@H](O)CCO 6722 [0,0,0,0,0,0|1,0,2]=3 20 B4R0.1 C#C[C@@H](C)O 20211 [1,0,0,0,0,0|1,0,2]=4 21 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 CC(C)=CBr 29713 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 CC(C)CI 3951 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 CC(C)NN 26972 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.1 CC(O)CBr 12555 [1,0,0,0,0,0|2,0,0]=3 27 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.1 CCC(C)Br 3753 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 CCC(C)I 3940 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 CCC(C)O 6718 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 CCN(C)C 10322 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 CC[C@@H](C)N 6741 [1,0,0,0,0,0|1,0,1]=3 33 B4R0.1 CC[C@@H](C)O 6717 [1,0,0,0,0,0|1,0,1]=3 34 B4R0.1 CC[C@H](C)N 6743 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.1 CN(C)C=O 23341 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.1 CNC(C)C 10279 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 C[C@@H](Cl)CO 8287 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 C[C@@H](N)CN 29215 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 C[C@@H](N)CO 9884 [1,0,0,0,0,0|1,0,1]=3 40 B4R0.1 C[C@@H](O)CBr 23955 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.1 C[C@@H](O)CCl 14071 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.1 C[C@@H](O)CI 23956 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 C[C@@H](O)CN 5721 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.1 C[C@@H](O)CO 5857 [1,0,0,0,0,0|1,0,1]=3 45 B4R0.1 C[C@H](Cl)CO 8285 [1,0,0,0,0,0|1,0,1]=3 46 B4R0.1 C[C@H](N)CN 15232 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.1 C[C@H](N)CO 5710 [1,0,0,0,0,0|1,0,1]=3 48 B4R0.1 C[C@H](O)CBr 20478 [1,0,0,0,0,0|2,0,0]=3 49 B4R0.1 C[C@H](O)CCl 14072 [1,0,0,0,0,0|2,0,0]=3 50 B4R0.1 C[C@H](O)CN 5720 [1,0,0,0,0,0|2,0,0]=3 51 B4R0.1 C[C@H](O)CO 5853 [1,0,0,0,0,0|1,0,1]=3 52 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|2,0,1]=4 53 B4R0.1 O=CC(=O)O 19965 [1,0,0,0,0,0|2,0,1]=4 54 B4R0.1 OCC(F)F 26977 [1,0,0,0,0,0|2,0,1]=4 55 B4R0.1 PCC(Cl)Cl 6479 [1,0,0,0,0,0|3,0,0]=4 56 B4R0.1 [C-]#[N+]C(C)C 29396 [1,0,0,0,0,0|1,0,1]=3 57 B4R0.2 C#CCCO 13071 [1,0,0,0,0,0|2,0,1]=4 58 B4R0.2 C#CCOC 35042 [1,0,0,0,0,0|2,0,1]=4 59 B4R0.2 C#COCC 12592 [1,0,0,0,0,0|2,0,1]=4 60 B4R0.2 C=CCCN 10268 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.2 C=CCCN 36002 [1,0,0,0,0,0|2,0,0]=3 62 B4R0.2 C=CCCO 18909 [1,0,0,0,0,0|2,0,0]=3 63 B4R0.2 C=CC[Pd]Cl 16020 [1,0,0,0,0,0|3,0,0]=4 64 B4R0.2 C=COCC 18645 [1,0,0,0,0,0|2,0,0]=3 65 B4R0.2 CCCCBr 3752 [1,0,0,0,0,0|1,0,1]=3 66 B4R0.2 CCCCI 3939 [1,0,0,0,0,0|1,0,1]=3 67 B4R0.2 CCN=C=O 18636 [1,0,0,0,0,0|1,0,1]=3 68 B4R0.2 CCNCC 14036 [1,0,0,0,0,0|2,0,1]=4 69 B4R0.2 CCNCC 17237 [1,0,0,0,0,0|2,0,1]=4 70 B4R0.2 CCOCCl 18683 [1,0,0,0,0,0|2,0,1]=4 71 B4R0.2 CC[B+]CC 26091 [1,0,0,0,0,0|2,0,1]=4 72 B4R0.2 CNCC#N 35842 [1,0,0,0,0,0|2,0,1]=4 73 B4R0.2 CNCCCl 35179 [1,0,0,0,0,0|2,0,1]=4 74 B4R0.2 CNCCN 4020 [1,0,0,0,0,0|2,0,1]=4 75 B4R0.2 COCC#N 28756 [1,0,0,0,0,0|2,0,1]=4 76 B4R0.2 COCCBr 2138 [1,0,0,0,0,0|2,0,1]=4 77 B4R0.2 COCCCl 1911 [1,0,0,0,0,0|2,0,1]=4 78 B4R0.2 COCCO 35138 [1,0,0,0,0,0|1,0,2]=4 79 B4R0.2 CSCCCl 35891 [1,0,0,0,0,0|2,0,1]=4 80 B4R0.2 CSCCN 19131 [1,0,0,0,0,0|2,0,1]=4 81 B4R0.2 CSCCO 10846 [1,0,0,0,0,0|1,0,2]=4 82 B4R0.2 C\C=C\CC 19602 [1,0,0,0,0,0|1,0,1]=3 83 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|2,0,1]=4 84 B4R0.2 ICCCI 3858 [1,0,0,0,0,0|2,0,1]=4 85 B4R0.2 N#CCC=O 18435 [1,0,0,0,0,0|1,0,1]=3 86 B4R0.2 N#CCCBr 25994 [1,0,0,0,0,0|2,0,1]=4 87 B4R0.2 N#CCCN 19134 [1,0,0,0,0,0|2,0,1]=4 88 B4R0.2 N#CCCO 22156 [1,0,0,0,0,0|2,0,1]=4 89 B4R0.2 NCCCBr 18801 [1,0,0,0,0,0|2,0,1]=4 90 B4R0.2 NCCCN 10839 [1,0,0,0,0,0|2,0,1]=4 91 B4R0.2 NNCCO 45109 [1,0,0,0,0,0|3,0,0]=4 92 B6R0.1 CCC(C)CCO 35939 [0,1,0,0,0,0|0,0,2]=3 93 B6R0.1 COC(=O)NC=O 23790 [0,1,0,0,0,0|2,0,1]=4 94 B6R0.1 COC(C)CCO 35942 [0,1,0,0,0,0|0,0,2]=3 95 B6R0.1 C[C@H](CO)CCO 30370 [0,1,0,0,0,0|0,0,2]=3 96 B6R0.1 N#CC[C@@H](O)CCl 6274 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.1 N#CC[C@H](O)CCl 5929 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.1 OCC[C@@H](O)CO 29018 [0,1,0,0,0,0|1,0,2]=4 99 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,1,0,0,0,0|1,0,2]=4 100 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,1,0,0,0,0|0,0,2]=3 101 B6R0.2 CC(C)=CC(=O)O 21295 [0,1,0,0,0,0|0,0,2]=3 102 B6R0.2 CC(C)CB(O)O 7976 [0,1,0,0,0,0|1,0,1]=3 103 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,1,0,0,0,0|2,0,0]=3 104 B6R0.2 CC(C)[NH2+]C(C)C 30286 [0,1,0,0,0,0|2,0,1]=4 105 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,1,0,0,0,0|2,0,0]=3 106 B6R0.2 CC(N)CN(C)C 21318 [0,1,0,0,0,0|2,0,1]=4 107 B6R0.2 CC(O)CC(=O)O 13860 [0,1,0,0,0,0|1,0,0]=2 108 B6R0.2 CN(C)CC(=O)O 21520 [0,1,0,0,0,0|1,0,0]=2 109 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,1,0,0,0,0|1,0,0]=2 110 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [0,1,0,0,0,0|1,0,2]=4 111 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,1,0,0,0,0|1,0,0]=2 112 B6R0.2 C[C@H](N)CN(C)C 31826 [0,1,0,0,0,0|2,0,1]=4 113 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [0,1,0,0,0,0|1,0,2]=4 114 B6R0.2 NC(=O)C[N+](=O)[O-] 33395 [0,1,0,0,0,0|3,0,0]=4 115 B6R0.2 O=C(O)CC(=O)O 35063 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [0,1,0,0,0,0|3,0,0]=4 117 B6R0.3 CC(C)C(=O)CBr 35792 [0,1,0,0,0,0|1,0,2]=4 118 B6R0.3 CC(C)[C@@H](N)CO 5789 [0,1,0,0,0,0|0,0,2]=3 119 B6R0.3 CC(C)[C@H](N)CO 5790 [0,1,0,0,0,0|0,0,2]=3 120 B6R0.4 CC(Br)CCCBr 12546 [0,1,0,0,0,0|2,0,1]=4 121 B6R0.4 CC(C)NCCN 8612 [0,1,0,0,0,0|1,0,1]=3 122 B6R0.4 CCCC[C@@H](C)N 6753 [0,1,0,0,0,0|2,0,1]=4 123 B6R0.4 CCCC[C@@H](C)O 6730 [0,1,0,0,0,0|2,0,1]=4 124 B6R0.4 CCCC[C@H](C)N 6750 [0,1,0,0,0,0|2,0,1]=4 125 B6R0.4 CCCC[C@H](C)O 6732 [0,1,0,0,0,0|2,0,1]=4 126 B6R0.4 CN(C)CCCCl 20698 [0,1,0,0,0,0|2,0,1]=4 127 B6R0.4 CN(C)\C=C\C#N 30450 [0,1,0,0,0,0|2,0,1]=4 128 B6R0.4 CNCCC(C)C 16229 [0,1,0,0,0,0|1,0,1]=3 129 B6R0.5 C=CC[Si](C)(C)C 13670 [0,1,0,0,0,0|1,1,0]=3 130 B6R0.5 CC(C)(C)CC=O 3076 [0,1,0,0,0,0|0,0,0]=1 131 B6R0.5 CC(C)(C)CCO 3096 [0,1,0,0,0,0|0,0,2]=3 132 B6R0.5 C[N+](C)(C)CCO 26426 [0,1,0,0,0,0|1,0,2]=4 133 B6R0.5 C[Si](C)(C)CCO 2617 [0,1,0,0,0,0|0,1,2]=4 134 B6R0.5 C[Si](C)(C)N=C=O 35917 [0,1,0,0,0,0|1,1,1]=4 135 B6R1.2 BrC1CCOC1 26260 [0,0,0,1,0,0|1,0,2]=4 136 B6R1.2 CC1CCCN1 11112 [0,0,0,1,0,0|2,0,1]=4 137 B6R1.2 CC1CCCN1 9410 [0,0,0,1,0,0|2,0,1]=4 138 B6R1.2 CC1CCCO1 10841 [0,0,0,1,0,0|2,0,1]=4 139 B6R1.2 CC1CCCS1 12832 [0,0,0,1,0,0|2,0,1]=4 140 B6R1.2 CC1CCNC1 19859 [0,0,0,1,0,0|1,0,1]=3 141 B6R1.2 CN1CCCC1 11143 [0,0,0,1,0,0|2,0,1]=4 142 B6R1.2 C[C@@H]1CCCN1 11117 [0,0,0,1,0,0|2,0,1]=4 143 B6R1.2 C[C@@H]1CCCN1 15593 [0,0,0,1,0,0|2,0,1]=4 144 B6R1.2 C[C@H]1CCCN1 11115 [0,0,0,1,0,0|2,0,1]=4 145 B6R1.2 C[C@H]1CCCN1 15594 [0,0,0,1,0,0|2,0,1]=4 146 B6R1.2 F[C@H]1CCNC1 35776 [0,0,0,1,0,0|2,0,1]=4 147 B6R1.2 NC1CCNC1 20096 [0,0,0,1,0,0|2,0,1]=4 148 B6R1.2 NC1CCNC1 30371 [0,0,0,1,0,0|2,0,1]=4 149 B6R1.2 NC1CCNC1 9196 [0,0,0,1,0,0|2,0,1]=4 150 B6R1.2 NC1CCOC1 20203 [0,0,0,1,0,0|1,0,2]=4 151 B6R1.2 NC1CCOC1 24733 [0,0,0,1,0,0|1,0,2]=4 152 B6R1.2 N[C@@H]1CCNC1 5728 [0,0,0,1,0,0|2,0,1]=4 153 B6R1.2 N[C@@H]1CCNC1 5730 [0,0,0,1,0,0|2,0,1]=4 154 B6R1.2 N[C@@H]1CCOC1 12612 [0,0,0,1,0,0|1,0,2]=4 155 B6R1.2 N[C@@H]1CCOC1 15496 [0,0,0,1,0,0|1,0,2]=4 156 B6R1.2 N[C@H]1CCNC1 11156 [0,0,0,1,0,0|2,0,1]=4 157 B6R1.2 N[C@H]1CCNC1 5729 [0,0,0,1,0,0|2,0,1]=4 158 B6R1.2 N[C@H]1CCOC1 15126 [0,0,0,1,0,0|1,0,2]=4 159 B6R1.2 O=C1CC=CC1 12654 [0,0,0,1,0,0|2,0,1]=4 160 B6R1.2 OC1CC=CC1 29044 [0,0,0,1,0,0|2,0,0]=3 161 B6R1.2 OC1CCCC1 20387 [0,0,0,1,0,0|2,0,1]=4 162 B6R1.2 OC1CCNC1 11118 [0,0,0,1,0,0|2,0,1]=4 163 B6R1.2 OC1CCNC1 17435 [0,0,0,1,0,0|2,0,1]=4 164 B6R1.2 O[C@@H]1CCNC1 7469 [0,0,0,1,0,0|2,0,1]=4 165 B6R1.2 O[C@@H]1CCOC1 11341 [0,0,0,1,0,0|1,0,2]=4 166 B6R1.2 O[C@@H]1CCOC1 7071 [0,0,0,1,0,0|1,0,2]=4 167 B6R1.2 O[C@H]1CCNC1 14064 [0,0,0,1,0,0|2,0,1]=4 168 B6R1.2 O[C@H]1CCNC1 15695 [0,0,0,1,0,0|2,0,1]=4 169 B6R1.2 O[C@H]1CCNC1 8981 [0,0,0,1,0,0|2,0,1]=4 170 B6R1.2 O[C@H]1CCOC1 16209 [0,0,0,1,0,0|1,0,2]=4 171 B6R1.3 COC[C@@H]1CO1 5856 [0,0,0,1,0,0|3,0,0]=4 172 B6R1.3 COC[C@H]1CO1 5851 [0,0,0,1,0,0|3,0,0]=4 173 B6R1.3 CONC1CC1 25856 [0,0,0,1,0,0|3,0,0]=4 174 B6R1.3 N#CCC1CC1 28859 [0,0,0,1,0,0|1,0,1]=3 175 B6R1.3 NCCN1CC1 14229 [0,0,0,1,0,0|2,0,1]=4 176 B6R1.3 OCCC1CC1 28819 [0,0,0,1,0,0|0,0,2]=3 177 B6R1.3 S=C=NC1CC1 22785 [0,0,0,1,0,0|1,1,1]=4 178 B6R1.5 NC1CC(=O)C1 16442 [0,0,0,1,0,0|1,0,0]=2 179 B6R1.10 CC1(C)CNC1 30379 [0,0,0,1,0,0|2,0,0]=3 180 B6R1.10 CC1(N)COC1 14416 [0,0,0,1,0,0|3,0,0]=4 181 B6R1.10 CC1(N)COC1 23160 [0,0,0,1,0,0|3,0,0]=4 182 B3R0.1 C=CC=O 23303 [2,0,0,0,0,0|0,0,2]=4 183 B3R0.1 C=CCCl 35025 [2,0,0,0,0,0|1,0,1]=4 184 B3R0.1 C=CCI 12655 [2,0,0,0,0,0|1,0,1]=4 185 B3R0.1 C=CCN 19133 [2,0,0,0,0,0|1,0,1]=4 186 B3R0.1 CCCI 3977 [2,0,0,0,0,0|1,0,0]=3 187 B3R0.1 CCC[S-] 35319 [2,0,0,0,0,0|0,1,0]=3 188 B3R0.1 CCNC 10275 [2,0,0,0,0,0|1,0,1]=4 189 B3R0.1 CCNN 16833 [2,0,0,0,0,0|2,0,0]=4 190 B3R0.1 CCON 35706 [2,0,0,0,0,0|2,0,0]=4 191 B3R0.1 CC[Mg]Br 23799 [2,0,0,0,0,0|2,0,0]=4 192 B3R0.1 CNC=O 35283 [2,0,0,0,0,0|1,0,0]=3 193 B3R0.1 COCBr 23167 [2,0,0,0,0,0|2,0,0]=4 194 B3R0.1 NCCBr 32344 [2,0,0,0,0,0|2,0,0]=4 195 B3R0.1 NCCF 19132 [2,0,0,0,0,0|2,0,0]=4 196 B3R0.1 NCCO 24767 [2,0,0,0,0,0|1,0,1]=4 197 B3R0.1 NNC=O 32333 [2,0,0,0,0,0|2,0,0]=4 198 B3R0.1 SCCS 12844 [2,0,0,0,0,0|1,1,0]=4 199 B3R0.2 C=C(C)Br 27228 [2,0,0,0,0,0|1,0,1]=4 200 B3R0.2 CC(=O)Cl 17265 [2,0,0,0,0,0|1,0,1]=4 201 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|1,0,1]=4 202 B3R0.2 CC(=O)[O-] 10966 [2,0,0,0,0,0|1,0,1]=4 203 B3R0.2 CC(=O)[O-] 18178 [2,0,0,0,0,0|1,0,1]=4 204 B3R0.2 CC(=O)[O-] 26340 [2,0,0,0,0,0|1,0,1]=4 205 B3R0.2 CC(=O)[O-] 3997 [2,0,0,0,0,0|1,0,1]=4 206 B3R0.2 CC(C)Br 18655 [2,0,0,0,0,0|1,0,0]=3 207 B3R0.2 CC(C)I 21400 [2,0,0,0,0,0|1,0,0]=3 208 B3R0.2 CC(F)F 21302 [2,0,0,0,0,0|2,0,0]=4 209 B3R0.2 CN(C)C 18299 [2,0,0,0,0,0|1,0,0]=3 210 B3R0.2 CP(C)C 20413 [2,0,0,0,0,0|1,0,0]=3 211 B3R0.2 CS(=O)[O-] 28957 [2,0,0,0,0,0|2,0,0]=4 212 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|1,0,0]=3 213 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|1,0,0]=3 214 B3R0.2 C[S+](C)C 44700 [2,0,0,0,0,0|1,0,0]=3 215 B5R0.3 C=C[C@H](O)CO 19971 [1,1,0,0,0,0|1,0,1]=4 216 B5R0.3 CCC(N)CO 14779 [1,1,0,0,0,0|1,0,1]=4 217 B5R0.3 CC[C@@H](O)CO 14093 [1,1,0,0,0,0|1,0,1]=4 218 B5R0.3 CC[C@H](C)C#N 32183 [1,1,0,0,0,0|0,0,2]=4 219 B5R0.3 CC[C@H](C)CN 16256 [1,1,0,0,0,0|0,0,1]=3 220 B5R0.3 CC[C@H](O)CO 14096 [1,1,0,0,0,0|1,0,1]=4 221 B5R0.3 CO[C@@H](C)CN 17733 [1,1,0,0,0,0|1,0,0]=3 222 B5R0.3 CO[C@@H](C)CN 17747 [1,1,0,0,0,0|1,0,0]=3 223 B5R0.3 CO[C@@H](C)CO 26646 [1,1,0,0,0,0|0,0,1]=3 224 B5R0.3 CO[C@H](C)CN 17734 [1,1,0,0,0,0|1,0,0]=3 225 B5R0.3 CO[C@H](C)CN 17748 [1,1,0,0,0,0|1,0,0]=3 226 B5R0.3 NC(CO)CO 11931 [1,1,0,0,0,0|1,0,1]=4 227 B5R0.3 NC[C@@H](O)CO 5711 [1,1,0,0,0,0|1,0,1]=4 228 B5R0.3 NC[C@H](O)CCl 34211 [1,1,0,0,0,0|2,0,0]=4 229 B5R0.3 NC[C@H](O)CO 5712 [1,1,0,0,0,0|1,0,1]=4 230 B5R0.3 O=CC(Cl)C=O 27131 [1,1,0,0,0,0|1,0,1]=4 231 B5R0.3 O=CC(O)CO 13962 [1,1,0,0,0,0|1,0,0]=3 232 B5R0.3 O=C[C@@H](O)CO 6339 [1,1,0,0,0,0|1,0,0]=3 233 B5R0.3 O=C[C@@H](O)CO 6340 [1,1,0,0,0,0|1,0,0]=3 234 B5R0.3 O=C[C@H](O)CO 6338 [1,1,0,0,0,0|1,0,0]=3 235 B5R0.3 OC(CCl)CCl 5871 [1,1,0,0,0,0|2,0,0]=4 236 B5R0.3 OCC(O)CCl 21311 [1,1,0,0,0,0|1,0,1]=4 237 B5R0.3 OCC(O)CO 16092 [1,1,0,0,0,0|1,0,1]=4 238 B5R0.3 OC[C@@H](O)CCl 5741 [1,1,0,0,0,0|1,0,1]=4 239 B5R0.3 OC[C@H](O)CCl 5740 [1,1,0,0,0,0|1,0,1]=4 240 B5R0.4 C#CC(C)(C)C 12530 [1,1,0,0,0,0|0,0,2]=4 241 B5R0.4 C=CC(C)(C)O 36012 [1,1,0,0,0,0|0,0,1]=3 242 B5R0.4 C=C[N+](C)(C)C 13126 [1,1,0,0,0,0|1,0,1]=4 243 B5R0.4 C=C[Si](C)(C)C 17258 [1,1,0,0,0,0|0,1,1]=4 244 B5R0.4 CC(C)(C)C#N 29032 [1,1,0,0,0,0|1,0,1]=4 245 B5R0.4 CC(C)(C)C=O 1910 [1,1,0,0,0,0|0,0,0]=2 246 B5R0.4 CC(C)(C)CN 28998 [1,1,0,0,0,0|1,0,0]=3 247 B5R0.4 CC(C)(C)N=O 45117 [1,1,0,0,0,0|1,0,0]=3 248 B5R0.4 CC(C)(C)NN 35993 [1,1,0,0,0,0|2,0,0]=4 249 B5R0.4 CC(C)(C)ON 19621 [1,1,0,0,0,0|2,0,0]=4 250 B5R0.4 CC(C)(F)C#N 22301 [1,1,0,0,0,0|1,0,1]=4 251 B5R0.4 CC(C)(N)C#N 25459 [1,1,0,0,0,0|1,0,1]=4 252 B5R0.4 CC(C)(N)CN 28209 [1,1,0,0,0,0|1,0,0]=3 253 B5R0.4 CC(C)(N)CO 2208 [1,1,0,0,0,0|0,0,1]=3 254 B5R0.4 CC(C)(O)CCl 3675 [1,1,0,0,0,0|1,0,0]=3 255 B5R0.4 CC(C)(O)CN 32121 [1,1,0,0,0,0|1,0,0]=3 256 B5R0.4 CC(C)(S)CN 28945 [1,1,0,0,0,0|1,0,0]=3 257 B5R0.4 CC(F)(F)CN 35941 [1,1,0,0,0,0|2,0,0]=4 258 B5R0.4 CC(F)(F)CO 35038 [1,1,0,0,0,0|1,0,1]=4 259 B5R0.4 CCC(C)(C)O 21405 [1,1,0,0,0,0|0,0,1]=3 260 B5R0.4 C[Si](C)(C)CBr 13669 [1,1,0,0,0,0|1,1,0]=4 261 B5R0.4 C[Si](C)(C)CCl 13668 [1,1,0,0,0,0|1,1,0]=4 262 B5R0.4 C[Si](C)(Cl)CCl 13667 [1,1,0,0,0,0|1,1,0]=4 263 B5R0.4 [Li]C[Si](C)(C)C 18144 [1,1,0,0,0,0|1,1,0]=4 264 B5R0.5 C=C(C)C(=O)Cl 45061 [1,1,0,0,0,0|0,0,2]=4 265 B5R0.5 C=C(C)C(=O)[O-] 13118 [1,1,0,0,0,0|0,0,2]=4 266 B5R0.5 C=C(C)C(=O)[O-] 13119 [1,1,0,0,0,0|0,0,2]=4 267 B5R0.5 C=C(C)C(=O)[O-] 21062 [1,1,0,0,0,0|0,0,2]=4 268 B5R0.5 C=C(C)C(=O)[O-] 21065 [1,1,0,0,0,0|0,0,2]=4 269 B5R0.5 CC(=O)C(=O)O 18177 [1,1,0,0,0,0|1,0,1]=4 270 B5R0.5 CC(=O)C(C)Br 12679 [1,1,0,0,0,0|1,0,0]=3 271 B5R0.5 CC(Br)C(=O)Cl 35707 [1,1,0,0,0,0|1,0,0]=3 272 B5R0.5 CC(Br)C(C)Br 12534 [1,1,0,0,0,0|1,0,1]=4 273 B5R0.5 CC(C)B(O)O 7987 [1,1,0,0,0,0|1,0,1]=4 274 B5R0.5 CC(C)C(=O)Cl 18648 [1,1,0,0,0,0|0,0,0]=2 275 B5R0.5 CC(C)C(C)O 32297 [1,1,0,0,0,0|0,0,1]=3 276 B5R0.5 CC(C)C(N)=O 21345 [1,1,0,0,0,0|0,0,0]=2 277 B5R0.5 CC(Cl)C(=O)O 5746 [1,1,0,0,0,0|1,0,0]=3 278 B5R0.5 CC(F)C(=O)O 13698 [1,1,0,0,0,0|1,0,0]=3 279 B5R0.5 CC(N)C(=O)O 11009 [1,1,0,0,0,0|1,0,0]=3 280 B5R0.5 CC(O)C(=O)O 30331 [1,1,0,0,0,0|1,0,0]=3 281 B5R0.5 CC(O)C(=O)[O-] 20459 [1,1,0,0,0,0|1,0,0]=3 282 B5R0.5 CN(C)C(=N)N 19198 [1,1,0,0,0,0|2,0,0]=4 283 B5R0.5 CN(C)C(=O)Cl 29326 [1,1,0,0,0,0|1,0,0]=3 284 B5R0.5 CN(C)C(=S)Cl 35206 [1,1,0,0,0,0|1,1,0]=4 285 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,1,0,0,0,0|1,0,0]=3 286 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,1,0,0,0,0|1,0,0]=3 287 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,1,0,0,0,0|1,0,0]=3 288 B5R0.5 C[C@@H](N)C(N)=O 12667 [1,1,0,0,0,0|1,0,0]=3 289 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,1,0,0,0,0|1,0,0]=3 290 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,1,0,0,0,0|1,0,0]=3 291 B5R0.5 C[C@H](N)C(=O)O 12862 [1,1,0,0,0,0|1,0,0]=3 292 B5R0.5 C[C@H](N)C(N)=O 5715 [1,1,0,0,0,0|1,0,0]=3 293 B5R0.5 C[C@H](O)C(=O)O 26021 [1,1,0,0,0,0|1,0,0]=3 294 B5R0.5 C[N+](C)=C(Cl)Cl 32209 [1,1,0,0,0,0|2,0,0]=4 295 B5R0.5 O=C(O)C(F)F 12637 [1,1,0,0,0,0|2,0,0]=4 296 B5R0.5 O=C([O-])C(Cl)Cl 27176 [1,1,0,0,0,0|2,0,0]=4 297 B5R0.5 [*]C(=O)[C@H](C)N 24898 [1,1,0,0,0,0|1,0,0]=3 298 B5R0.2 BrCCCCBr 3870 [1,1,0,0,0,0|1,0,1]=4 299 B5R0.2 C#CCCCC 13057 [1,1,0,0,0,0|1,0,1]=4 300 B5R0.2 C#CCCCCl 34956 [1,1,0,0,0,0|1,0,1]=4 301 B5R0.2 C#CCCCO 2025 [1,1,0,0,0,0|1,0,1]=4 302 B5R0.2 C=COCCCl 17316 [1,1,0,0,0,0|2,0,0]=4 303 B5R0.2 CCCC#CO 13063 [1,1,0,0,0,0|0,0,2]=4 304 B5R0.2 CCCCCI 3960 [1,1,0,0,0,0|1,0,1]=4 305 B5R0.2 CCCNCC 10270 [1,1,0,0,0,0|1,0,1]=4 306 B5R0.2 CCOCCBr 12476 [1,1,0,0,0,0|1,0,1]=4 307 B5R0.2 CCOCCCl 1932 [1,1,0,0,0,0|1,0,1]=4 308 B5R0.2 CNCCCN 26279 [1,1,0,0,0,0|1,0,1]=4 309 B5R0.2 CNCCCO 30456 [1,1,0,0,0,0|0,0,2]=4 310 B5R0.2 CNCCNC 31976 [1,1,0,0,0,0|2,0,0]=4 311 B5R0.2 COCCC#N 24839 [1,1,0,0,0,0|1,0,1]=4 312 B5R0.2 COCCC=O 24309 [1,1,0,0,0,0|0,0,0]=2 313 B5R0.2 COCCCBr 11240 [1,1,0,0,0,0|1,0,1]=4 314 B5R0.2 COCCCCl 18632 [1,1,0,0,0,0|1,0,1]=4 315 B5R0.2 COCCCN 16804 [1,1,0,0,0,0|1,0,1]=4 316 B5R0.2 COCCCO 1936 [1,1,0,0,0,0|0,0,2]=4 317 B5R0.2 COCCOC 18652 [1,1,0,0,0,0|2,0,0]=4 318 B5R0.2 ClCCCCBr 36136 [1,1,0,0,0,0|1,0,1]=4 319 B5R0.2 ICCCCI 3842 [1,1,0,0,0,0|1,0,1]=4 320 B5R0.2 N#CCCCBr 28726 [1,1,0,0,0,0|1,0,1]=4 321 B5R0.2 N#CCCCCl 26537 [1,1,0,0,0,0|1,0,1]=4 322 B5R0.2 NCCCCN 25424 [1,1,0,0,0,0|1,0,1]=4 323 B5R0.2 OCCCCCl 17292 [1,1,0,0,0,0|0,0,2]=4 324 B5R0.2 OCCCCCl 23235 [1,1,0,0,0,0|0,0,2]=4 325 B5R0.2 O\C=C\CCO 35113 [1,1,0,0,0,0|0,0,2]=4 326 B7R0.2 C=CC(=O)NC(C)C 35024 [0,2,0,0,0,0|1,0,0]=3 327 B7R0.2 C=CC(C)CC(=O)O 21406 [0,2,0,0,0,0|0,0,1]=3 328 B7R0.2 CC(C)C[C@@H](N)CO 12435 [0,2,0,0,0,0|0,0,2]=4 329 B7R0.2 CC(C)C[C@H](N)CO 25957 [0,2,0,0,0,0|0,0,2]=4 330 B7R0.2 CC(C)NC(=O)CBr 17628 [0,2,0,0,0,0|1,0,0]=3 331 B7R0.2 CCC(=O)CC(C)=O 24813 [0,2,0,0,0,0|1,0,1]=4 332 B7R0.2 CCC(C)CC(=O)O 11272 [0,2,0,0,0,0|0,0,0]=2 333 B7R0.2 CCC(N)CC(=O)O 13448 [0,2,0,0,0,0|1,0,0]=3 334 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,2,0,0,0,0|0,0,0]=2 335 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,2,0,0,0,0|0,0,0]=2 336 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,2,0,0,0,0|0,0,2]=4 337 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,2,0,0,0,0|0,0,2]=4 338 B7R0.2 COC(=O)C=C(C)C 35911 [0,2,0,0,0,0|0,0,2]=4 339 B7R0.2 COC(=O)CC(C)=O 24182 [0,2,0,0,0,0|1,0,1]=4 340 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,2,0,0,0,0|1,0,0]=3 341 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,2,0,0,0,0|1,0,0]=3 342 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,2,0,0,0,0|1,0,0]=3 343 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,2,0,0,0,0|1,0,0]=3 344 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,2,0,0,0,0|1,0,0]=3 345 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,2,0,0,0,0|1,0,0]=3 346 B7R0.3 CC(CO)CCCO 25460 [0,2,0,0,0,0|0,0,2]=4 347 B7R0.3 COC(=O)CCC=O 29717 [0,2,0,0,0,0|1,0,1]=4 348 B7R0.7 C=CCC(O)CC=C 13740 [0,2,0,0,0,0|2,0,0]=4 349 B7R0.7 O=CCC(=O)CC=O 24228 [0,2,0,0,0,0|1,0,1]=4 350 B7R0.11 C=CCC(C)(C)C=O 22726 [0,2,0,0,0,0|1,0,0]=3 351 B7R0.12 C=CC[SiH](OC)OC 35690 [0,2,0,0,0,0|1,1,0]=4 352 B7R0.12 CNCC(OC)OC 23368 [0,2,0,0,0,0|2,0,0]=4 353 B7R0.12 COCC(OC)OC 12773 [0,2,0,0,0,0|2,0,0]=4 354 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,2,0,0,0,0|0,0,0]=2 355 B7R0.9 CC(C)(C)CB(O)O 29491 [0,2,0,0,0,0|1,0,1]=4 356 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,2,0,0,0,0|0,0,0]=2 357 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,2,0,0,0,0|0,0,0]=2 358 B7R0.9 CC(C)CS(=O)(=O)Cl 31413 [0,2,0,0,0,0|1,0,0]=3 359 B7R0.9 CC(O)CC(C)(C)O 35284 [0,2,0,0,0,0|0,0,2]=4 360 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [0,2,0,0,0,0|2,0,0]=4 361 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,2,0,0,0,0|1,0,1]=4 362 B7R0.16 CC(C)C(N)B(O)O 33617 [0,2,0,0,0,0|1,0,1]=4 363 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,2,0,0,0,0|0,0,0]=2 364 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,2,0,0,0,0|0,0,0]=2 365 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,2,0,0,0,0|0,0,0]=2 366 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,2,0,0,0,0|0,0,0]=2 367 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,2,0,0,0,0|0,0,0]=2 368 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,2,0,0,0,0|0,0,0]=2 369 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,2,0,0,0,0|1,0,0]=3 370 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,2,0,0,0,0|1,0,0]=3 371 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,2,0,0,0,0|1,0,1]=4 372 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,2,0,0,0,0|1,0,0]=3 373 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,2,0,0,0,0|1,0,0]=3 374 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,2,0,0,0,0|1,0,0]=3 375 B7R0.14 CC(C)(C)\C(Br)=C\Br 31790 [0,2,0,0,0,0|1,0,1]=4 376 B7R0.4 CC(C)CCCCBr 35107 [0,2,0,0,0,0|1,0,1]=4 377 B7R0.6 C=C(C)CCC(C)=O 25282 [0,2,0,0,0,0|0,0,2]=4 378 B7R0.6 CC(=O)CCC(=O)O 11206 [0,2,0,0,0,0|1,0,1]=4 379 B7R0.6 CC(=O)CNC(C)=O 16497 [0,2,0,0,0,0|1,0,1]=4 380 B7R0.6 CC(=O)NCC(=O)O 8849 [0,2,0,0,0,0|1,0,1]=4 381 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,2,0,0,0,0|1,0,1]=4 382 B7R0.6 CC(C)CCB(O)O 29488 [0,2,0,0,0,0|0,0,2]=4 383 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,2,0,0,0,0|0,0,0]=2 384 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [0,2,0,0,0,0|1,0,0]=3 385 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 14517 [0,2,0,0,0,0|1,0,1]=4 386 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,2,0,0,0,0|1,0,0]=3 387 B7R0.6 O=C([O-])CSC(F)F 30267 [0,2,0,0,0,0|2,0,0]=4 388 B5R1.2 BrC1COC1 35713 [1,0,0,1,0,0|1,0,1]=4 389 B5R1.2 FC1CNC1 10162 [1,0,0,1,0,0|2,0,0]=4 390 B5R1.2 FC1CNC1 24864 [1,0,0,1,0,0|2,0,0]=4 391 B5R1.2 IC1COC1 29373 [1,0,0,1,0,0|1,0,1]=4 392 B5R1.2 NC1CCC1 11047 [1,0,0,1,0,0|1,0,1]=4 393 B5R1.2 NC1CCC1 35736 [1,0,0,1,0,0|1,0,1]=4 394 B5R1.2 NC1COC1 20414 [1,0,0,1,0,0|1,0,1]=4 395 B5R1.2 OC1CCC1 27295 [1,0,0,1,0,0|1,0,1]=4 396 B5R1.2 OC1CNC1 10157 [1,0,0,1,0,0|2,0,0]=4 397 B5R1.2 OC1CNC1 12930 [1,0,0,1,0,0|2,0,0]=4 398 B5R1.2 OC1COC1 17367 [1,0,0,1,0,0|1,0,1]=4 399 B5R1.3 BrCC1CC1 13771 [1,0,0,1,0,0|1,0,0]=3 400 B5R1.3 BrCC1CO1 21362 [1,0,0,1,0,0|2,0,0]=4 401 B5R1.3 C=CC1CO1 23575 [1,0,0,1,0,0|1,0,1]=4 402 B5R1.3 CC[C@@H]1CO1 14098 [1,0,0,1,0,0|1,0,1]=4 403 B5R1.3 CC[C@H]1CO1 14100 [1,0,0,1,0,0|1,0,1]=4 404 B5R1.3 ClCC1CC1 10983 [1,0,0,1,0,0|1,0,0]=3 405 B5R1.3 ClCC1CO1 5779 [1,0,0,1,0,0|2,0,0]=4 406 B5R1.3 ClCC1CO1 5780 [1,0,0,1,0,0|2,0,0]=4 407 B5R1.3 NNC1CC1 45053 [1,0,0,1,0,0|2,0,0]=4 408 B5R1.3 O=CC1CC1 12460 [1,0,0,1,0,0|0,0,0]=2 409 B5R1.3 OCC1CC1 9773 [1,0,0,1,0,0|0,0,1]=3 410 B5R1.3 OCC1CO1 21960 [1,0,0,1,0,0|1,0,1]=4 411 B5R1.3 OC[C@@H]1CO1 5832 [1,0,0,1,0,0|1,0,1]=4 412 B5R1.3 OC[C@H]1CO1 5836 [1,0,0,1,0,0|1,0,1]=4 413 B5R1.4 CC1OC1C 35217 [1,0,0,1,0,0|1,0,1]=4 414 B5R1.5 CC1(C)CO1 12772 [1,0,0,1,0,0|0,0,1]=3 415 B5R1.1 C1=CCNC1 18771 [1,0,0,1,0,0|2,0,0]=4 416 B5R1.1 C1=CCNC1 29078 [1,0,0,1,0,0|2,0,0]=4 417 B5R1.1 C1=CCOC1 3987 [1,0,0,1,0,0|2,0,0]=4 418 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|0,0,2]=4 419 B5R1.1 C1=NCCO1 24989 [1,0,0,1,0,0|1,0,1]=4 420 B5R1.1 C1=NCCO1 8622 [1,0,0,1,0,0|1,0,1]=4 421 B5R1.1 C1CCNC1 19143 [1,0,0,1,0,0|1,0,1]=4 422 B5R1.1 C1CCOC1 12766 [1,0,0,1,0,0|0,0,2]=4 423 B7R1.1 BrCC1CCCC1 3104 [0,1,0,1,0,0|1,0,1]=4 424 B7R1.1 BrCC1CCOC1 24395 [0,1,0,1,0,0|0,0,2]=4 425 B7R1.1 CNC1CCNC1 11207 [0,1,0,1,0,0|1,0,1]=4 426 B7R1.1 CNC1CCOC1 15123 [0,1,0,1,0,0|0,0,2]=4 427 B7R1.1 CNC1CCOC1 24384 [0,1,0,1,0,0|0,0,2]=4 428 B7R1.1 CN[C@@H]1CCNC1 11209 [0,1,0,1,0,0|1,0,1]=4 429 B7R1.1 CN[C@@H]1CCOC1 24382 [0,1,0,1,0,0|0,0,2]=4 430 B7R1.1 CN[C@@H]1CCOC1 24386 [0,1,0,1,0,0|0,0,2]=4 431 B7R1.1 CN[C@H]1CCNC1 11208 [0,1,0,1,0,0|1,0,1]=4 432 B7R1.1 CN[C@H]1CCOC1 24380 [0,1,0,1,0,0|0,0,2]=4 433 B7R1.1 CN[C@H]1CCOC1 24385 [0,1,0,1,0,0|0,0,2]=4 434 B7R1.1 COC1CCNC1 19858 [0,1,0,1,0,0|1,0,1]=4 435 B7R1.1 CO[C@@H]1CCNC1 14802 [0,1,0,1,0,0|1,0,1]=4 436 B7R1.1 CO[C@H]1CCNC1 14801 [0,1,0,1,0,0|1,0,1]=4 437 B7R1.1 NCC1CCNC1 11185 [0,1,0,1,0,0|1,0,1]=4 438 B7R1.1 NC[C@@H]1CCNC1 11186 [0,1,0,1,0,0|1,0,1]=4 439 B7R1.1 NC[C@@H]1CCOC1 20493 [0,1,0,1,0,0|0,0,2]=4 440 B7R1.1 NC[C@H]1CCNC1 11187 [0,1,0,1,0,0|1,0,1]=4 441 B7R1.1 NC[C@H]1CCOC1 20502 [0,1,0,1,0,0|0,0,2]=4 442 B7R1.1 OCC1CCCC1 3097 [0,1,0,1,0,0|1,0,1]=4 443 B7R1.1 OCC1CCNC1 15733 [0,1,0,1,0,0|1,0,1]=4 444 B7R1.1 OCC1CCNC1 15883 [0,1,0,1,0,0|1,0,1]=4 445 B7R1.1 OCC1CCOC1 20510 [0,1,0,1,0,0|0,0,2]=4 446 B7R1.1 OC[C@@H]1CCNC1 18724 [0,1,0,1,0,0|1,0,1]=4 447 B7R1.1 OC[C@H]1CCNC1 18723 [0,1,0,1,0,0|1,0,1]=4 448 B7R1.2 CC1=CC(=O)CC1 25608 [0,1,0,1,0,0|0,0,2]=4 449 B7R1.2 CC1=CCC(=O)O1 16859 [0,1,0,1,0,0|1,0,1]=4 450 B7R1.2 CC1COC(=O)C1 35360 [0,1,0,1,0,0|0,0,0]=2 451 B7R1.2 CC1COC(=O)O1 27468 [0,1,0,1,0,0|1,0,0]=3 452 B7R1.2 CN1CCC(=O)C1 20342 [0,1,0,1,0,0|1,0,0]=3 453 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,1,0,0|1,0,0]=3 454 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,1,0,1,0,0|1,0,0]=3 455 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,1,0,1,0,0|1,0,0]=3 456 B7R1.2 NC1CNC(=O)C1 31656 [0,1,0,1,0,0|1,0,0]=3 457 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,1,0,1,0,0|1,0,0]=3 458 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,1,0,1,0,0|1,0,0]=3 459 B7R1.2 O=C1C=CC(O)C1 27265 [0,1,0,1,0,0|1,0,1]=4 460 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|1,0,0]=3 461 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,1,0,1,0,0|1,0,0]=3 462 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|1,0,0]=3 463 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,1,0,1,0,0|1,0,0]=3 464 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,1,0,1,0,0|1,0,0]=3 465 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|1,0,0]=3 466 B7R1.3 CC1CCCCN1 7704 [0,1,0,1,0,0|1,0,1]=4 467 B7R1.3 CC1CCCNC1 7705 [0,1,0,1,0,0|1,0,1]=4 468 B7R1.3 CC1CCNCC1 7707 [0,1,0,1,0,0|1,0,1]=4 469 B7R1.3 CC1CNCCN1 8560 [0,1,0,1,0,0|1,0,1]=4 470 B7R1.3 CC1CNCCO1 14222 [0,1,0,1,0,0|1,0,1]=4 471 B7R1.3 CC1COCCN1 14221 [0,1,0,1,0,0|0,0,2]=4 472 B7R1.3 CC1COCCN1 17245 [0,1,0,1,0,0|0,0,2]=4 473 B7R1.3 C[C@@H]1CCCCN1 14248 [0,1,0,1,0,0|1,0,1]=4 474 B7R1.3 C[C@@H]1CNCCN1 13111 [0,1,0,1,0,0|1,0,1]=4 475 B7R1.3 C[C@@H]1CNCCN1 15034 [0,1,0,1,0,0|1,0,1]=4 476 B7R1.3 C[C@@H]1CNCCO1 15013 [0,1,0,1,0,0|1,0,1]=4 477 B7R1.3 C[C@@H]1CNCCO1 17029 [0,1,0,1,0,0|1,0,1]=4 478 B7R1.3 C[C@@H]1COCCN1 11363 [0,1,0,1,0,0|0,0,2]=4 479 B7R1.3 C[C@@H]1COCCN1 17244 [0,1,0,1,0,0|0,0,2]=4 480 B7R1.3 C[C@H]1CCCCN1 15597 [0,1,0,1,0,0|1,0,1]=4 481 B7R1.3 C[C@H]1CNCCN1 15035 [0,1,0,1,0,0|1,0,1]=4 482 B7R1.3 C[C@H]1CNCCO1 11359 [0,1,0,1,0,0|1,0,1]=4 483 B7R1.3 C[C@H]1CNCCO1 17028 [0,1,0,1,0,0|1,0,1]=4 484 B7R1.3 C[C@H]1COCCN1 11364 [0,1,0,1,0,0|0,0,2]=4 485 B7R1.3 C[C@H]1COCCN1 17226 [0,1,0,1,0,0|0,0,2]=4 486 B7R1.6 COCC1CNC1 26682 [0,1,0,1,0,0|2,0,0]=4 487 B7R1.6 O=CC=C1COC1 26683 [0,1,0,1,0,0|0,0,2]=4 488 B7R1.10 C=C1CC(C#N)C1 10218 [0,1,0,1,0,0|1,0,1]=4 489 B7R1.10 N[C@H]1C[C@@H](CO)C1 26630 [0,1,0,1,0,0|1,0,1]=4 490 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [0,1,0,1,0,0|1,0,0]=3 491 B7R1.25 CC1(CN)COC1 24311 [0,1,0,1,0,0|2,0,0]=4 492 B7R1.25 CC1(CO)COC1 14170 [0,1,0,1,0,0|2,0,0]=4 493 B7R1.25 COC1(C)CNC1 31879 [0,1,0,1,0,0|2,0,0]=4 494 B7R1.16 O=S1(=O)CC(Br)C1 25941 [0,1,0,1,0,0|2,0,0]=4 495 B7R1.16 O=S1(=O)CC(Cl)C1 25940 [0,1,0,1,0,0|2,0,0]=4 496 B7R1.20 O=C(O)CC1CC1 19703 [0,1,0,1,0,0|0,0,0]=2 497 B7R1.7 C=CCCC1CO1 32053 [0,1,0,1,0,0|2,0,0]=4 498 B7R1.14 CC1(C)CCCN1 22249 [0,1,0,1,0,0|1,0,1]=4 499 B7R1.14 CC1(C)COC=N1 19647 [0,1,0,1,0,0|1,0,0]=3 500 B7R1.14 CC1(O)CCCC1 29357 [0,1,0,1,0,0|1,0,1]=4 501 B7R2.13 C1NCC2CC12 18421 [0,0,0,2,0,0|1,0,1]=4 502 B7R2.5 NC12CC(C1)C2 36224 [0,0,0,2,0,0|1,0,1]=4