0 B5R0.1 CN(C)CCN 22268 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.1 C#CC(C)N 18527 [1,0,0,0,0,0|1,0,2]=4 2 B4R0.1 C=C(C)CN 22406 [1,0,0,0,0,0|1,0,2]=4 3 B4R0.1 CC(C)NN 31308 [1,0,0,0,0,0|2,0,0]=3 4 B4R0.1 CC(C)NO 31263 [1,0,0,0,0,0|1,0,1]=3 5 B4R0.1 CC(O)CO 02837 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.1 CC(O)CO 30099 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 CN(C)C=O 00575 [1,0,0,0,0,0|1,0,0]=2 8 B4R0.1 CN(C)C=O 30143 [1,0,0,0,0,0|1,0,0]=2 9 B4R0.1 C[C@@H](N)CO 03170 [1,0,0,0,0,0|1,0,1]=3 10 B4R0.1 C[C@@H](O)CN 16633 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 C[C@H](N)CO 03169 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 C[C@H](O)CN 16632 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 C[N+](C)=CCl 30327 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.2 C#CCCC 27222 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.2 C#CCCN 19301 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 C#CCCO 24463 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 C=CCC#N 26796 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.2 C=CCCBr 24439 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.2 C=CCON 27343 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.2 C=CC[Pd]Cl 31490 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.2 CCCCBr 24440 [1,0,0,0,0,0|1,0,1]=3 22 B4R0.2 CCNCC 14089 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.2 CNCCCl 22455 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 COCCBr 26740 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 ClCCCBr 24449 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 N#CCCO 00795 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.2 NCCCBr 15159 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 NCCCN 24749 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 NCCCO 15138 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.2 OCCCBr 24461 [1,0,0,0,0,0|1,0,2]=4 31 B4R0.2 OCCCO 24462 [1,0,0,0,0,0|1,0,2]=4 32 B6R0.1 CCC[C@@H](N)CO 16570 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.1 CCC[C@H](N)CO 16550 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.2 CC(=O)CC(C)=O 02346 [0,1,0,0,0,0|1,0,1]=3 35 B6R0.2 CC(=O)OC(C)=O 00819 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.2 CC(=O)OC(C)=O 30148 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.2 CC(C)NC(C)C 00951 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.2 CC(C)NC(C)C 00961 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.2 CC(C)OC(C)C 29985 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.2 CC(Cl)CN(C)C 00117 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.2 CC(N)CC(=O)O 21614 [0,1,0,0,0,0|1,0,0]=2 42 B6R0.2 CC(O)CC(=O)[O-] 22037 [0,1,0,0,0,0|1,0,0]=2 43 B6R0.2 C[C@@H](N)CC(=O)O 16636 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.2 C[C@H](N)CC(=O)O 12762 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.2 C[C@H](N)CC(=O)O 21056 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.2 O=C(O)CC(=O)O 02873 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.2 O=C([O-])CC(=O)[O-] 01959 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.3 C=CC(=O)N(C)C 30343 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 CC(C)[C@@H](N)CO 05378 [0,1,0,0,0,0|0,0,2]=3 50 B6R0.3 CC(C)[C@H](N)CO 03236 [0,1,0,0,0,0|0,0,2]=3 51 B6R0.3 CC(C)[C@H](N)CO 21447 [0,1,0,0,0,0|0,0,2]=3 52 B6R0.3 COC(=N)C(C)C 24297 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.3 COC(C)C(C)O 14429 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.3 C[C@@H](O)[C@@H](N)CO 05647 [0,1,0,0,0,0|1,0,2]=4 55 B6R0.3 C[C@@H](O)[C@H](N)CO 06286 [0,1,0,0,0,0|1,0,2]=4 56 B6R0.3 C[C@H](O)[C@@H](N)CO 12030 [0,1,0,0,0,0|1,0,2]=4 57 B6R0.3 C[C@H](O)[C@H](N)CO 06282 [0,1,0,0,0,0|1,0,2]=4 58 B6R0.4 CC(C)NCCN 22357 [0,1,0,0,0,0|1,0,1]=3 59 B6R0.4 CCCNC(C)C 22381 [0,1,0,0,0,0|1,0,1]=3 60 B6R0.5 CC(C)(C)CC=O 27622 [0,1,0,0,0,0|0,0,0]=1 61 B6R0.5 C[N+](C)(C)CCO 00453 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.5 C[Si](C)(C)CCO 23185 [0,1,0,0,0,0|0,1,2]=4 63 B6R1.2 BrC1CCCC1 14052 [0,0,0,1,0,0|2,0,1]=4 64 B6R1.2 ClC1CCCC1 26772 [0,0,0,1,0,0|2,0,1]=4 65 B6R1.2 F[C@@H]1CCNC1 16524 [0,0,0,1,0,0|2,0,1]=4 66 B6R1.2 F[C@H]1CCNC1 16630 [0,0,0,1,0,0|2,0,1]=4 67 B6R1.2 NC1CCOC1 18225 [0,0,0,1,0,0|1,0,2]=4 68 B6R1.2 O[C@@H]1CCNC1 16552 [0,0,0,1,0,0|2,0,1]=4 69 B6R1.2 O[C@@H]1CCNC1 28168 [0,0,0,1,0,0|2,0,1]=4 70 B6R1.2 O[C@H]1CCNC1 16510 [0,0,0,1,0,0|2,0,1]=4 71 B6R1.5 CN1CC(N)C1 19363 [0,0,0,1,0,0|2,0,1]=4 72 B3R0.1 CCON 27342 [2,0,0,0,0,0|2,0,0]=4 73 B3R0.1 NCCBr 14308 [2,0,0,0,0,0|2,0,0]=4 74 B3R0.1 NCCCl 24573 [2,0,0,0,0,0|2,0,0]=4 75 B3R0.1 NCCCl 29860 [2,0,0,0,0,0|2,0,0]=4 76 B3R0.1 NCCO 01169 [2,0,0,0,0,0|1,0,1]=4 77 B3R0.1 NCCO 01731 [2,0,0,0,0,0|1,0,1]=4 78 B3R0.1 NCCO 30090 [2,0,0,0,0,0|1,0,1]=4 79 B3R0.1 NCCS 02839 [2,0,0,0,0,0|1,1,0]=4 80 B3R0.1 NCCS 21200 [2,0,0,0,0,0|1,1,0]=4 81 B3R0.1 OCCO 02069 [2,0,0,0,0,0|1,0,1]=4 82 B3R0.2 C=[N+](C)C 31541 [2,0,0,0,0,0|1,0,0]=3 83 B3R0.2 CC(=O)O 00594 [2,0,0,0,0,0|1,0,1]=4 84 B3R0.2 CC(=O)O 02028 [2,0,0,0,0,0|1,0,1]=4 85 B3R0.2 CC(=O)O 21997 [2,0,0,0,0,0|1,0,1]=4 86 B3R0.2 CC(=O)O 30173 [2,0,0,0,0,0|1,0,1]=4 87 B3R0.2 CC(=O)[O-] 00266 [2,0,0,0,0,0|1,0,1]=4 88 B3R0.2 CC(=O)[O-] 01243 [2,0,0,0,0,0|1,0,1]=4 89 B3R0.2 CC(=O)[O-] 01258 [2,0,0,0,0,0|1,0,1]=4 90 B3R0.2 CC(=O)[O-] 26484 [2,0,0,0,0,0|1,0,1]=4 91 B3R0.2 CC(=O)[O-] 26485 [2,0,0,0,0,0|1,0,1]=4 92 B3R0.2 CC(=O)[O-] 29853 [2,0,0,0,0,0|1,0,1]=4 93 B3R0.2 CC(=O)[O-] 29854 [2,0,0,0,0,0|1,0,1]=4 94 B3R0.2 CC(=O)[O-] 30055 [2,0,0,0,0,0|1,0,1]=4 95 B3R0.2 CC(=O)[O-] 30594 [2,0,0,0,0,0|1,0,1]=4 96 B3R0.2 CC(=O)[O-] 30668 [2,0,0,0,0,0|1,0,1]=4 97 B3R0.2 CC(=O)[O-] 30684 [2,0,0,0,0,0|1,0,1]=4 98 B3R0.2 CC(=O)[O-] 31631 [2,0,0,0,0,0|1,0,1]=4 99 B3R0.2 CC(C)=O 02889 [2,0,0,0,0,0|0,0,1]=3 100 B3R0.2 CC(C)=O 30101 [2,0,0,0,0,0|0,0,1]=3 101 B3R0.2 CC(C)I 00790 [2,0,0,0,0,0|1,0,0]=3 102 B3R0.2 CC(N)=O 06814 [2,0,0,0,0,0|1,0,1]=4 103 B3R0.2 CN(C)C 30724 [2,0,0,0,0,0|1,0,0]=3 104 B3R0.2 CS(C)=O 00635 [2,0,0,0,0,0|1,0,0]=3 105 B3R0.2 CS(C)=O 30145 [2,0,0,0,0,0|1,0,0]=3 106 B5R0.3 BrCC(Br)CBr 07260 [1,1,0,0,0,0|2,0,0]=4 107 B5R0.3 CCN(C)CC 22533 [1,1,0,0,0,0|1,0,1]=4 108 B5R0.3 NC(CO)CO 31958 [1,1,0,0,0,0|1,0,1]=4 109 B5R0.3 NCC(O)CO 31959 [1,1,0,0,0,0|1,0,1]=4 110 B5R0.3 O=CC(O)CO 20937 [1,1,0,0,0,0|1,0,0]=3 111 B5R0.3 O=C[C@H](O)CO 21212 [1,1,0,0,0,0|1,0,0]=3 112 B5R0.3 OC(CCl)CCl 26763 [1,1,0,0,0,0|2,0,0]=4 113 B5R0.3 OCC(O)CO 00599 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.3 OCC(O)CO 30144 [1,1,0,0,0,0|1,0,1]=4 115 B5R0.3 OCC(O)CS 00691 [1,1,0,0,0,0|1,0,1]=4 116 B5R0.4 CC(C)(C)NO 31262 [1,1,0,0,0,0|1,0,1]=4 117 B5R0.4 CC(C)(C)ON 31330 [1,1,0,0,0,0|2,0,0]=4 118 B5R0.4 CC(C)(N)CO 00681 [1,1,0,0,0,0|0,0,1]=3 119 B5R0.4 CC(C)(N)CO 01156 [1,1,0,0,0,0|0,0,1]=3 120 B5R0.5 CC(=O)C(=O)O 01522 [1,1,0,0,0,0|1,0,1]=4 121 B5R0.5 CC(=O)C(=O)[O-] 01189 [1,1,0,0,0,0|1,0,1]=4 122 B5R0.5 CC(=O)C(C)O 02002 [1,1,0,0,0,0|1,0,0]=3 123 B5R0.5 CC(=O)N(C)C 02302 [1,1,0,0,0,0|1,0,0]=3 124 B5R0.5 CC(Br)C(=O)O 24474 [1,1,0,0,0,0|1,0,0]=3 125 B5R0.5 CC(C)B(O)O 28500 [1,1,0,0,0,0|1,0,1]=4 126 B5R0.5 CC(N)C(=O)O 00017 [1,1,0,0,0,0|1,0,0]=3 127 B5R0.5 CC(O)C(=O)O 32027 [1,1,0,0,0,0|1,0,0]=3 128 B5R0.5 CC(O)C(=O)[O-] 01614 [1,1,0,0,0,0|1,0,0]=3 129 B5R0.5 CC(O)C(=O)[O-] 26499 [1,1,0,0,0,0|1,0,0]=3 130 B5R0.5 CN(C)C(=N)N 27353 [1,1,0,0,0,0|2,0,0]=4 131 B5R0.5 CN(C)C(N)=O 21201 [1,1,0,0,0,0|1,0,0]=3 132 B5R0.5 C[C@@H](Cl)C(=O)O 09842 [1,1,0,0,0,0|1,0,0]=3 133 B5R0.5 C[C@@H](N)C(=O)O 00016 [1,1,0,0,0,0|1,0,0]=3 134 B5R0.5 C[C@@H](N)C(=O)O 00221 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.5 C[C@@H](N)C(N)=O 03011 [1,1,0,0,0,0|1,0,0]=3 136 B5R0.5 C[C@@H](O)C(=O)O 08023 [1,1,0,0,0,0|1,0,0]=3 137 B5R0.5 C[C@H](Cl)C(=O)O 09905 [1,1,0,0,0,0|1,0,0]=3 138 B5R0.5 C[C@H](N)C(=O)O 00019 [1,1,0,0,0,0|1,0,0]=3 139 B5R0.5 C[C@H](N)C(=O)O 26711 [1,1,0,0,0,0|1,0,0]=3 140 B5R0.5 C[C@H](N)C(=O)O 26712 [1,1,0,0,0,0|1,0,0]=3 141 B5R0.5 C[C@H](N)C(N)=O 03010 [1,1,0,0,0,0|1,0,0]=3 142 B5R0.5 C[C@H](N)C(N)=O 05831 [1,1,0,0,0,0|1,0,0]=3 143 B5R0.5 C[C@H](N)C(N)=O 05832 [1,1,0,0,0,0|1,0,0]=3 144 B5R0.5 C[C@H](O)C(=O)O 21919 [1,1,0,0,0,0|1,0,0]=3 145 B5R0.5 C[C@H](O)C(=O)[O-] 00420 [1,1,0,0,0,0|1,0,0]=3 146 B5R0.5 O=C(O)C(Cl)Cl 00504 [1,1,0,0,0,0|2,0,0]=4 147 B5R0.5 O=C(O)C(F)F 24475 [1,1,0,0,0,0|2,0,0]=4 148 B5R0.2 BrCCCCBr 07234 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.2 C#CCCCC 27224 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.2 C#CCCCCl 26766 [1,1,0,0,0,0|1,0,1]=4 151 B5R0.2 C#CCCCO 26853 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.2 C=CCCCN 20850 [1,1,0,0,0,0|1,0,0]=3 153 B5R0.2 COCCCCl 17320 [1,1,0,0,0,0|1,0,1]=4 154 B5R0.2 COCCOC 03668 [1,1,0,0,0,0|2,0,0]=4 155 B5R0.2 CSCCCO 29789 [1,1,0,0,0,0|0,0,2]=4 156 B5R0.2 N#CCCCBr 01488 [1,1,0,0,0,0|1,0,1]=4 157 B5R0.2 NCCCCN 21982 [1,1,0,0,0,0|1,0,1]=4 158 B5R0.2 NCCCCN 21983 [1,1,0,0,0,0|1,0,1]=4 159 B5R0.2 NCCCCO 14276 [1,1,0,0,0,0|0,0,2]=4 160 B7R0.2 CC(C)C[C@@H](N)CO 03195 [0,2,0,0,0,0|0,0,2]=4 161 B7R0.2 CC(C)C[C@H](N)CO 03194 [0,2,0,0,0,0|0,0,2]=4 162 B7R0.2 CC(C)OC(=O)CN 12060 [0,2,0,0,0,0|1,0,0]=3 163 B7R0.2 COC(C)CC(C)O 14430 [0,2,0,0,0,0|0,0,2]=4 164 B7R0.2 NCC(O)CC(=O)O 12034 [0,2,0,0,0,0|1,0,0]=3 165 B7R0.2 N[C@@H](CO)CC(=O)O 12753 [0,2,0,0,0,0|1,0,0]=3 166 B7R0.2 N[C@H](CO)CC(=O)O 15222 [0,2,0,0,0,0|1,0,0]=3 167 B7R0.5 C[C@H](NC=O)C(=O)O 04404 [0,2,0,0,0,0|1,0,1]=4 168 B7R0.10 CC[C@H](C)[C@H](N)CO 03191 [0,2,0,0,0,0|0,0,2]=4 169 B7R0.10 CC[C@H](C)[C@H](N)CO 16620 [0,2,0,0,0,0|0,0,2]=4 170 B7R0.10 O=C[C@H](O)[C@H](O)CO 21235 [0,2,0,0,0,0|1,0,0]=3 171 B7R0.9 CC(=O)OC(C)(C)C 06819 [0,2,0,0,0,0|1,0,0]=3 172 B7R0.9 CC(C)(C)OC(N)=O 31379 [0,2,0,0,0,0|1,0,0]=3 173 B7R0.9 C[N+](C)(C)CC(=O)O 29816 [0,2,0,0,0,0|1,0,0]=3 174 B7R0.9 C[N+](C)(C)CC(=O)[O-] 00661 [0,2,0,0,0,0|1,0,0]=3 175 B7R0.9 C[N+](C)(C)CC(=O)[O-] 30723 [0,2,0,0,0,0|1,0,0]=3 176 B7R0.16 CC(C)C(N)C(=O)O 00627 [0,2,0,0,0,0|0,0,0]=2 177 B7R0.16 CC(C)[C@@H](N)C(=O)O 00316 [0,2,0,0,0,0|0,0,0]=2 178 B7R0.16 CC(C)[C@@H](N)C(N)=O 04459 [0,2,0,0,0,0|0,0,0]=2 179 B7R0.16 CC(C)[C@@H](O)C(=O)O 05646 [0,2,0,0,0,0|0,0,0]=2 180 B7R0.16 CC(C)[C@H](N)C(=O)O 00317 [0,2,0,0,0,0|0,0,0]=2 181 B7R0.16 CC(C)[C@H](N)C(N)=O 03166 [0,2,0,0,0,0|0,0,0]=2 182 B7R0.16 CC(C)[C@H](N)C(N)=O 06265 [0,2,0,0,0,0|0,0,0]=2 183 B7R0.16 CC(C)[C@H](O)C(=O)O 06278 [0,2,0,0,0,0|0,0,0]=2 184 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 05936 [0,2,0,0,0,0|1,0,0]=3 185 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 06032 [0,2,0,0,0,0|1,0,0]=3 186 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O 00282 [0,2,0,0,0,0|1,0,0]=3 187 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O 03143 [0,2,0,0,0,0|1,0,0]=3 188 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00368 [0,2,0,0,0,0|1,0,0]=3 189 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 00724 [0,2,0,0,0,0|1,0,0]=3 190 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 05846 [0,2,0,0,0,0|1,0,0]=3 191 B7R0.14 CC(C)(C)[C@H](N)CO 29773 [0,2,0,0,0,0|0,0,2]=4 192 B7R0.4 CN(C)CCCC=O 18994 [0,2,0,0,0,0|1,0,0]=3 193 B7R0.6 CC(=O)CCC(C)=O 27195 [0,2,0,0,0,0|1,0,1]=4 194 B7R0.6 CC(=O)CNC(C)=O 18453 [0,2,0,0,0,0|1,0,1]=4 195 B7R0.6 CC(=O)NCC(=O)O 02611 [0,2,0,0,0,0|1,0,1]=4 196 B7R0.6 CC(C)CCB(O)O 29058 [0,2,0,0,0,0|0,0,2]=4 197 B7R0.8 CC(C)(C)OCCN 16112 [0,2,0,0,0,0|1,0,1]=4 198 B5R1.2 IC1COC1 31868 [1,0,0,1,0,0|1,0,1]=4 199 B5R1.2 NC1COC1 31466 [1,0,0,1,0,0|1,0,1]=4 200 B5R1.2 OC1COC1 31486 [1,0,0,1,0,0|1,0,1]=4 201 B5R1.3 BrCC1CC1 07249 [1,0,0,1,0,0|1,0,0]=3 202 B5R1.3 ClCC1CO1 24484 [1,0,0,1,0,0|2,0,0]=4 203 B5R1.3 ClC[C@@H]1CO1 24603 [1,0,0,1,0,0|2,0,0]=4 204 B5R1.3 ClC[C@H]1CO1 24602 [1,0,0,1,0,0|2,0,0]=4 205 B5R1.3 OC[C@@H]1CO1 29803 [1,0,0,1,0,0|1,0,1]=4 206 B5R1.1 C1CCOC1 00761 [1,0,0,1,0,0|0,0,2]=4 207 B5R1.1 C1CCOC1 04835 [1,0,0,1,0,0|0,0,2]=4 208 B7R1.1 ClCC1CCNC1 20120 [0,1,0,1,0,0|1,0,1]=4 209 B7R1.1 OCC1CCNC1 19499 [0,1,0,1,0,0|1,0,1]=4 210 B7R1.3 CC1CCCCN1 24503 [0,1,0,1,0,0|1,0,1]=4 211 B7R1.3 C[C@@H]1CNCCN1 30719 [0,1,0,1,0,0|1,0,1]=4 212 B7R1.3 C[C@H]1CNCCN1 30718 [0,1,0,1,0,0|1,0,1]=4 213 B7R1.20 O=C(O)CC1CC1 17070 [0,1,0,1,0,0|0,0,0]=2 214 B7R1.7 ClCCOC1CC1 19529 [0,1,0,1,0,0|1,0,1]=4