0 B5R0.2 BrCCCCBr 07234 [0,0,0,0,0,0|3,0,0]=3 1 B5R0.2 C#CCCCC 27224 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.2 C#CCCCCl 26766 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.2 C#CCCCO 26853 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.2 C=CCCCN 20850 [0,0,0,0,0,0|1,0,1]=2 5 B5R0.2 CCC#CCO 27593 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.2 COCCCCl 17320 [0,0,0,0,0,0|1,1,0]=2 7 B5R0.2 COCCOC 03668 [0,0,0,0,0,0|2,1,0]=3 8 B5R0.2 CSCCCO 29789 [0,0,0,0,0,0|1,0,0]=1 9 B5R0.2 N#CCCCBr 01488 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.2 NCC#CCCl 10543 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.2 NCCCCN 21982 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.2 NCCCCN 21983 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.2 NCCCCO 14276 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.2 NOC\C=C\Cl 29100 [0,0,0,0,0,0|3,0,1]=4 15 B4R0.2 C#CCCC 27222 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.2 C#CCCN 19301 [1,0,0,0,0,0|0,0,2]=3 17 B4R0.2 C#CCCO 24463 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.2 C=CCCBr 24439 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.2 C=CCON 27343 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.2 CC#CCO 26851 [1,0,0,0,0,0|1,0,2]=4 21 B4R0.2 CCCCBr 24440 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.2 CCNCC 14089 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.2 CNCCCl 22455 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.2 COCCBr 26740 [1,0,0,0,0,0|1,1,0]=3 25 B4R0.2 ClCCCBr 24449 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.2 N#CCCO 00795 [1,0,0,0,0,0|0,1,2]=4 27 B4R0.2 NCCCBr 15159 [1,0,0,0,0,0|1,0,0]=2 28 B4R0.2 NCCCN 24749 [1,0,0,0,0,0|1,0,0]=2 29 B4R0.2 NCCCO 15138 [1,0,0,0,0,0|0,1,0]=2 30 B4R0.2 OCCCBr 24461 [1,0,0,0,0,0|1,1,0]=3 31 B4R0.2 OCCCO 24462 [1,0,0,0,0,0|1,1,0]=3 32 B6R0.1 CCC[C@@H](N)CO 16570 [0,1,0,0,0,0|2,0,0]=3 33 B6R0.1 CCC[C@H](N)CO 16550 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.1 CCOC(=O)CN 03073 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.1 COC(=O)CCBr 06991 [0,1,0,0,0,0|1,1,1]=4 36 B6R0.1 COC(=O)CCN 04408 [0,1,0,0,0,0|0,1,1]=3 37 B6R0.4 CC(C)NCCN 22357 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.4 CCCNC(C)C 22381 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.4 NCCCC(=O)O 04887 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.4 O=C(O)CCCBr 26847 [0,1,0,0,0,0|3,0,0]=4 41 B6R0.4 O=C(O)CCCS 22299 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.6 CCC#CCCO 26852 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.6 CCCCCC=O 24524 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.6 CC\C=C/CCO 29788 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.6 ClCCOCCCl 32063 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.6 NCCCCCO 15142 [0,1,0,0,0,0|1,0,0]=2 47 B6R0.6 OCCCCCO 01575 [0,1,0,0,0,0|2,0,0]=3 48 B6R1.1 C1=CCCCC1 27684 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.1 C1=COCCC1 12988 [0,0,0,1,0,0|1,1,1]=4 50 B6R1.1 C1CCNCC1 02351 [0,0,0,1,0,0|1,0,0]=2 51 B6R1.1 C1CNCCN1 06899 [0,0,0,1,0,0|2,0,0]=3 52 B6R1.1 C1CSCCN1 22053 [0,0,0,1,0,0|2,0,0]=3 53 B6R1.2 BrC1CCCC1 14052 [0,0,0,1,0,0|2,0,0]=3 54 B6R1.2 CC1=NCCC1 29954 [0,0,0,1,0,0|1,0,1]=3 55 B6R1.2 ClC1CCCC1 26772 [0,0,0,1,0,0|2,0,0]=3 56 B6R1.2 F[C@@H]1CCNC1 16524 [0,0,0,1,0,0|2,0,0]=3 57 B6R1.2 F[C@H]1CCNC1 16630 [0,0,0,1,0,0|2,0,0]=3 58 B6R1.2 N=C1CCCS1 02326 [0,0,0,1,0,0|3,0,0]=4 59 B6R1.2 NC1CCOC1 18225 [0,0,0,1,0,0|0,1,0]=2 60 B6R1.2 O=C1CCCC1 26774 [0,0,0,1,0,0|2,0,1]=4 61 B6R1.2 O=C1CCCN1 26934 [0,0,0,1,0,0|2,0,0]=3 62 B6R1.2 O=C1CCNC1 31268 [0,0,0,1,0,0|2,0,1]=4 63 B6R1.2 O=C1CCSC1 29785 [0,0,0,1,0,0|1,0,1]=3 64 B6R1.2 O=C1NCCN1 01974 [0,0,0,1,0,0|3,0,0]=4 65 B6R1.2 O=C1NCCO1 31325 [0,0,0,1,0,0|3,0,0]=4 66 B6R1.2 O[C@@H]1CCNC1 16552 [0,0,0,1,0,0|2,0,0]=3 67 B6R1.2 O[C@@H]1CCNC1 28168 [0,0,0,1,0,0|2,0,0]=3 68 B6R1.2 O[C@H]1CCNC1 16510 [0,0,0,1,0,0|2,0,0]=3 69 B6R1.2 S=C1NCCN1 21990 [0,0,0,1,0,0|3,0,0]=4 70 B6R1.6 COC1CNC1 20140 [0,0,0,1,0,0|2,1,0]=4 71 B6R1.6 NNC1CCC1 18184 [0,0,0,1,0,0|2,0,0]=3 72 B6R1.6 OCC1COC1 31941 [0,0,0,1,0,0|1,1,0]=3 73 B3R0.1 CCON 27342 [2,0,0,0,0,0|1,0,0]=3 74 B3R0.1 CNOC 02098 [2,0,0,0,0,0|1,1,0]=4 75 B3R0.1 NCCBr 14308 [2,0,0,0,0,0|1,0,0]=3 76 B3R0.1 NCCCl 24573 [2,0,0,0,0,0|1,0,0]=3 77 B3R0.1 NCCCl 29860 [2,0,0,0,0,0|1,0,0]=3 78 B3R0.1 NCCO 01169 [2,0,0,0,0,0|0,1,0]=3 79 B3R0.1 NCCO 01731 [2,0,0,0,0,0|0,1,0]=3 80 B3R0.1 NCCO 30090 [2,0,0,0,0,0|0,1,0]=3 81 B3R0.1 NCCS 02839 [2,0,0,0,0,0|0,0,0]=2 82 B3R0.1 NCCS 21200 [2,0,0,0,0,0|0,0,0]=2 83 B3R0.1 OCCO 02069 [2,0,0,0,0,0|1,1,0]=4 84 B5R0.1 CCOC(C)=O 00757 [1,1,0,0,0,0|2,0,0]=4 85 B5R0.1 CCOC(C)=O 30066 [1,1,0,0,0,0|2,0,0]=4 86 B5R0.1 CCOC(N)=O 27154 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.1 CN(C)CCN 22268 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.1 CNCC(N)=O 06366 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.1 NCCC(=O)O 00324 [1,1,0,0,0,0|0,1,1]=4 90 B5R0.1 NCCC(N)=O 04406 [1,1,0,0,0,0|0,1,1]=4 91 B5R0.3 BrCC(Br)CBr 07260 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.3 CCN(C)CC 22533 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.3 CNC(=O)CN 03070 [1,1,0,0,0,0|1,0,1]=4 94 B5R0.3 COC(=O)CN 03074 [1,1,0,0,0,0|0,1,1]=4 95 B5R0.3 NC(CO)CO 31958 [1,1,0,0,0,0|1,1,0]=4 96 B5R0.3 NCC(O)CO 31959 [1,1,0,0,0,0|0,1,0]=3 97 B5R0.3 OC(CCl)CCl 26763 [1,1,0,0,0,0|2,0,0]=4 98 B5R0.3 OCC(O)CO 00599 [1,1,0,0,0,0|1,1,0]=4 99 B5R0.3 OCC(O)CO 30144 [1,1,0,0,0,0|1,1,0]=4 100 B5R0.3 OCC(O)CS 00691 [1,1,0,0,0,0|1,0,0]=3 101 B7R0.2 CC(C)C[C@@H](N)CO 03195 [0,2,0,0,0,0|2,0,0]=4 102 B7R0.2 CC(C)C[C@H](N)CO 03194 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.2 COC(C)CC(C)O 14430 [0,2,0,0,0,0|1,1,0]=4 104 B7R0.2 NCC(O)CC(=O)O 12034 [0,2,0,0,0,0|2,0,0]=4 105 B7R0.3 CCCC[C@@H](N)CO 16568 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.3 CCCC[C@H](N)CO 16569 [0,2,0,0,0,0|1,0,0]=3 107 B7R0.3 COC(=O)CCCBr 27605 [0,2,0,0,0,0|1,1,0]=4 108 B7R0.3 COC(=O)CCCN 31340 [0,2,0,0,0,0|0,1,0]=3 109 B7R0.3 CSCCC(N)CO 12387 [0,2,0,0,0,0|0,0,0]=2 110 B7R0.3 CSCC[C@@H](N)CO 03205 [0,2,0,0,0,0|0,0,0]=2 111 B7R0.3 CSCC[C@H](N)CO 03204 [0,2,0,0,0,0|0,0,0]=2 112 B7R0.5 CCC[C@H](N)C(N)=O 06143 [0,2,0,0,0,0|1,0,1]=4 113 B7R0.5 NCCC(N)C(=O)O 21652 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.5 NCCC(O)C(=O)O 23190 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.5 NCC[C@@H](N)C(=O)O 05122 [0,2,0,0,0,0|2,0,0]=4 116 B7R0.5 NCC[C@H](N)C(=O)O 05121 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.5 NCC[C@H](N)C(=O)O 14253 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.5 NCC[C@H](O)C(=O)O 30407 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.7 CCCN(C)CCC 22423 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.7 CCOC(=O)CCN 06221 [0,2,0,0,0,0|0,1,1]=4 121 B7R0.10 CC[C@H](C)[C@H](N)CO 03191 [0,2,0,0,0,0|2,0,0]=4 122 B7R0.10 CC[C@H](C)[C@H](N)CO 16620 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.11 CCS(=O)(=O)CCN 23939 [0,2,0,0,0,0|2,0,0]=4 124 B7R0.4 CC(=O)NCCCN 23890 [0,2,0,0,0,0|1,0,0]=3 125 B7R0.4 CN(C)CCCC=O 18994 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.4 CNCCCC(=O)O 06613 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.4 NCCCCC(=O)O 06917 [0,2,0,0,0,0|1,0,1]=4 128 B7R0.4 NCCCCC(=O)O 21636 [0,2,0,0,0,0|1,0,1]=4 129 B7R0.4 NCCNCC(=O)O 09646 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.8 CC(C)(C)OCCN 16112 [0,2,0,0,0,0|2,0,0]=4 131 B7R0.8 CS(=O)(=O)NCCN 24078 [0,2,0,0,0,0|1,0,1]=4 132 B7R0.8 NCCCS(=O)(=O)O 01154 [0,2,0,0,0,0|1,0,1]=4 133 B7R0.8 NCCCS(=O)(=O)[O-] 01155 [0,2,0,0,0,0|1,0,1]=4 134 B7R0.1 BrCCCCCCBr 26744 [0,2,0,0,0,0|2,0,0]=4 135 B7R0.1 C#CCCCCCC 27226 [0,2,0,0,0,0|2,0,0]=4 136 B7R0.1 CCCC#CCCC 27223 [0,2,0,0,0,0|2,0,0]=4 137 B7R0.1 CCCC#CCCO 27560 [0,2,0,0,0,0|2,0,0]=4 138 B7R0.1 CCCCCCC=O 30760 [0,2,0,0,0,0|2,0,0]=4 139 B7R0.1 CCCCCCCO 30761 [0,2,0,0,0,0|2,0,0]=4 140 B7R0.1 NCCCCCCN 07374 [0,2,0,0,0,0|1,0,0]=3 141 B7R0.1 NCCCCCCO 14317 [0,2,0,0,0,0|1,0,0]=3 142 B7R0.1 NCCSSCCN 05024 [0,2,0,0,0,0|1,0,0]=3 143 B7R0.1 O=CCCCCCCl 26394 [0,2,0,0,0,0|2,0,0]=4 144 B5R1.1 C1CCOC1 00761 [1,0,0,1,0,0|0,1,0]=3 145 B5R1.1 C1CCOC1 04835 [1,0,0,1,0,0|0,1,0]=3 146 B5R1.1 C1COCO1 26865 [1,0,0,1,0,0|1,1,0]=4 147 B5R1.2 IC1COC1 31868 [1,0,0,1,0,0|1,1,0]=4 148 B5R1.2 NC1COC1 31466 [1,0,0,1,0,0|0,1,0]=3 149 B5R1.2 OC1COC1 31486 [1,0,0,1,0,0|1,1,0]=4 150 B5R1.3 BrCC1CC1 07249 [1,0,0,1,0,0|1,0,0]=3 151 B5R1.3 ClCC1CO1 24484 [1,0,0,1,0,0|1,1,0]=4 152 B5R1.3 ClC[C@@H]1CO1 24603 [1,0,0,1,0,0|1,1,0]=4 153 B5R1.3 ClC[C@H]1CO1 24602 [1,0,0,1,0,0|1,1,0]=4 154 B5R1.3 OC[C@@H]1CO1 29803 [1,0,0,1,0,0|1,1,0]=4 155 B7R1.1 ClCC1CCNC1 20120 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.1 N#CC1CCNC1 19500 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.1 OCC1CCNC1 19499 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.1 OC[C@@H]1CCCN1 03214 [0,1,0,1,0,0|1,0,0]=3 159 B7R1.1 OC[C@H]1CCCN1 03215 [0,1,0,1,0,0|1,0,0]=3 160 B7R1.2 CN1CCC(O)C1 26861 [0,1,0,1,0,0|2,0,0]=4 161 B7R1.3 BrC1CCCCC1 26900 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.3 BrC1CCCNC1 20113 [0,1,0,1,0,0|1,0,0]=3 163 B7R1.3 BrC1CCCOC1 20114 [0,1,0,1,0,0|1,1,0]=4 164 B7R1.3 BrC1CCOCC1 20248 [0,1,0,1,0,0|1,1,0]=4 165 B7R1.3 CC1CCCCN1 24503 [0,1,0,1,0,0|1,0,0]=3 166 B7R1.3 CN1CCCCC1 27069 [0,1,0,1,0,0|1,0,0]=3 167 B7R1.3 CN1CCOCC1 02333 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.3 C[C@@H]1CNCCN1 30719 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.3 C[C@H]1CNCCN1 30718 [0,1,0,1,0,0|1,0,0]=3 170 B7R1.3 ClC1CCCCC1 26901 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.3 ClC1CCCNC1 20123 [0,1,0,1,0,0|1,0,0]=3 172 B7R1.3 ClC1CCNCC1 17350 [0,1,0,1,0,0|1,0,0]=3 173 B7R1.3 IC1CCOCC1 19007 [0,1,0,1,0,0|1,1,0]=4 174 B7R1.3 NC1CCCCC1 03599 [0,1,0,1,0,0|1,0,0]=3 175 B7R1.3 NC1CCCNC1 30331 [0,1,0,1,0,0|1,0,0]=3 176 B7R1.3 NC1CCCOC1 18227 [0,1,0,1,0,0|0,1,0]=3 177 B7R1.3 NC1CCCOC1 20873 [0,1,0,1,0,0|0,1,0]=3 178 B7R1.3 NC1CCOCC1 17091 [0,1,0,1,0,0|0,1,0]=3 179 B7R1.3 NC1CCSCC1 20875 [0,1,0,1,0,0|0,0,0]=2 180 B7R1.3 O=C1CCCNC1 14263 [0,1,0,1,0,0|1,0,0]=3 181 B7R1.3 O=C1CCCOC1 19383 [0,1,0,1,0,0|1,1,0]=4 182 B7R1.3 OC1CCCCC1 00484 [0,1,0,1,0,0|2,0,0]=4 183 B7R1.3 OC1CCCOC1 20872 [0,1,0,1,0,0|1,1,0]=4 184 B7R1.3 OC1CCNCC1 24505 [0,1,0,1,0,0|1,0,0]=3 185 B7R1.3 O[C@@H]1CCCNC1 29212 [0,1,0,1,0,0|1,0,0]=3 186 B7R1.3 O[C@H]1CCCNC1 29120 [0,1,0,1,0,0|1,0,0]=3 187 B7R1.4 CN1CCCC1=O 00741 [0,1,0,1,0,0|2,0,0]=4 188 B7R1.4 CN1CCCC1=O 30063 [0,1,0,1,0,0|2,0,0]=4 189 B7R1.6 CCOC1CNC1 20129 [0,1,0,1,0,0|2,0,0]=4 190 B7R1.7 ClCCOC1CC1 19529 [0,1,0,1,0,0|2,0,0]=4 191 B7R1.18 NC(=O)C1CCN1 19289 [0,1,0,1,0,0|2,0,0]=4 192 B7R1.18 O=C(O)C1CCN1 17777 [0,1,0,1,0,0|2,0,0]=4 193 B7R1.18 O=C(O)[C@@H]1CCN1 04462 [0,1,0,1,0,0|2,0,0]=4