0 B6R0.1 C(=O)CC(C)SC 002806 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 C=CC(=O)OCC 094594 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 C=CC(O)CCC 241561 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.1 CCC(N)CCN 479098 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.1 CCC(N)COC 046850 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.1 CCC(O)COC 375173 [0,0,0,0,0,0|3,0,1]=4 6 B6R0.1 CCCC(=O)NN 018345 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.1 CCCC(=O)OC 358407 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.1 CCCC(C)C=O 520881 [0,0,0,0,0,0|0,0,0]=0 9 B6R0.1 CCCC(O)CO 242929 [0,0,0,0,0,0|1,0,2]=3 10 B6R0.1 CCOC(=O)C=O 079534 [0,0,0,0,0,0|2,0,1]=3 11 B6R0.1 CCO\C(C)=N/O 036372 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.1 CC\C=C(/C)C=O 103302 [0,0,0,0,0,0|0,0,2]=2 13 B6R0.1 CNCC(O)CO 208621 [0,0,0,0,0,0|2,0,2]=4 14 B6R0.1 C[C@@H](CO)CCN 103282 [0,0,0,0,0,0|1,0,2]=3 15 B6R0.1 OC(CBr)CCBr BR1637 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 C#CCC(C)C 104535 [1,0,0,0,0,0|0,0,3]=4 17 B5R0.1 C#CCC(C)O 532537 [1,0,0,0,0,0|0,0,3]=4 18 B5R0.1 C=C(C)CCBr 223736 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.1 C=C(C)CCO 358461 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 C=C(C)OCC 471668 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.1 C=CCC(C)C 106337 [1,0,0,0,0,0|0,0,3]=4 22 B5R0.1 CC(=O)CCCl 069833 [1,0,0,0,0,0|1,0,1]=3 23 B5R0.1 CC(=O)CCO 358442 [1,0,0,0,0,0|1,0,1]=3 24 B5R0.1 CC(=O)NCO 430081 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 CC(Br)CCBr BR1240 [1,0,0,0,0,0|2,0,0]=3 26 B5R0.1 CC(C)CC#N 386919 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.1 CC(C)CC=O 094970 [1,0,0,0,0,0|1,0,2]=4 28 B5R0.1 CC(C)CCBr BR1353 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.1 CC(C)CCI 046949 [1,0,0,0,0,0|1,0,1]=3 30 B5R0.1 CC(C)CCN 097749 [1,0,0,0,0,0|1,0,1]=3 31 B5R0.1 CC(C)CCO 097704 [1,0,0,0,0,0|1,0,1]=3 32 B5R0.1 CC(C)CCO 103352 [1,0,0,0,0,0|1,0,1]=3 33 B5R0.1 CC(C)CCS 358459 [1,0,0,0,0,0|1,0,1]=3 34 B5R0.1 CC(C)CNN 023508 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.1 CC(O)CCO 099380 [1,0,0,0,0,0|1,0,1]=3 36 B5R0.1 CCCB(O)O 092177 [1,0,0,0,0,0|2,0,1]=4 37 B5R0.1 CCCC(=O)Cl 098879 [1,0,0,0,0,0|1,0,1]=3 38 B5R0.1 CCCC(=O)O 102473 [1,0,0,0,0,0|1,0,1]=3 39 B5R0.1 CCCC(C)Br 024476 [1,0,0,0,0,0|1,0,0]=2 40 B5R0.1 CCCC(C)Br BR1101 [1,0,0,0,0,0|1,0,0]=2 41 B5R0.1 CCCC(C)C 098758 [1,0,0,0,0,0|0,0,1]=2 42 B5R0.1 CCCC(C)N 097754 [1,0,0,0,0,0|1,0,0]=2 43 B5R0.1 CCCC(C)O 099024 [1,0,0,0,0,0|0,0,1]=2 44 B5R0.1 CCCC(C)S 070734 [1,0,0,0,0,0|0,1,0]=2 45 B5R0.1 CCCC(N)=O 356018 [1,0,0,0,0,0|1,0,1]=3 46 B5R0.1 CCC[C@H](C)O 036089 [1,0,0,0,0,0|0,0,1]=2 47 B5R0.1 CCC[N+](=O)[O-] 520877 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.1 CCNC(C)C 057128 [1,0,0,0,0,0|1,0,1]=3 49 B5R0.1 CCOC(=O)Cl 099901 [1,0,0,0,0,0|2,0,1]=4 50 B5R0.1 CCOC(C)=N 239394 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.1 CCOC(C)=O 035909 [1,0,0,0,0,0|1,0,1]=3 52 B5R0.1 CCOC(C)=O 099553 [1,0,0,0,0,0|1,0,1]=3 53 B5R0.1 CCOC(C)=O 099895 [1,0,0,0,0,0|1,0,1]=3 54 B5R0.1 CCOC(N)=O 099367 [1,0,0,0,0,0|2,0,1]=4 55 B5R0.1 CN(C)CCBr 077959 [1,0,0,0,0,0|2,0,1]=4 56 B5R0.1 CN(C)CCCl 077638 [1,0,0,0,0,0|2,0,1]=4 57 B5R0.1 CN(C)CCN 043851 [1,0,0,0,0,0|2,0,1]=4 58 B5R0.1 CN(C)CCO 044665 [1,0,0,0,0,0|2,0,1]=4 59 B5R0.1 CN(C)CCS 450419 [1,0,0,0,0,0|2,0,1]=4 60 B5R0.1 CNCC(=O)O 095119 [1,0,0,0,0,0|2,0,1]=4 61 B5R0.1 CNCC(C)C 047078 [1,0,0,0,0,0|1,0,1]=3 62 B5R0.1 COCC(=O)Cl 053542 [1,0,0,0,0,0|2,0,1]=4 63 B5R0.1 COCC(=O)O 237785 [1,0,0,0,0,0|2,0,1]=4 64 B5R0.1 COCC(C)=O 002450 [1,0,0,0,0,0|1,0,1]=3 65 B5R0.1 COCC(C)N 402335 [1,0,0,0,0,0|2,0,0]=3 66 B5R0.1 COCC(C)O 093985 [1,0,0,0,0,0|1,0,1]=3 67 B5R0.1 COC[C@@H](C)N 079780 [1,0,0,0,0,0|2,0,0]=3 68 B5R0.1 COC[C@@H](C)O 036090 [1,0,0,0,0,0|1,0,1]=3 69 B5R0.1 CSCC(=O)O 010416 [1,0,0,0,0,0|2,0,1]=4 70 B5R0.1 CSCC(N)=O 092321 [1,0,0,0,0,0|2,0,1]=4 71 B5R0.1 CSCS(C)=O 303199 [1,0,0,0,0,0|2,0,0]=3 72 B5R0.1 C[C@@H](N)CCO 092790 [1,0,0,0,0,0|2,0,0]=3 73 B5R0.1 C[C@@H](O)CCO 041923 [1,0,0,0,0,0|1,0,1]=3 74 B5R0.1 C[C@H](N)CCO 092789 [1,0,0,0,0,0|2,0,0]=3 75 B5R0.1 C[C@H](O)CCO 041922 [1,0,0,0,0,0|1,0,1]=3 76 B5R0.1 NC(=O)CCBr 456436 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.1 NC(=O)CCCl 180018 [1,0,0,0,0,0|2,0,1]=4 78 B5R0.1 NCCC(=O)O 044720 [1,0,0,0,0,0|2,0,1]=4 79 B5R0.1 NCCC(N)=O 221578 [1,0,0,0,0,0|2,0,1]=4 80 B5R0.1 O=C(Cl)CCBr 104627 [1,0,0,0,0,0|2,0,1]=4 81 B5R0.1 O=C(Cl)CCCl 095162 [1,0,0,0,0,0|2,0,1]=4 82 B5R0.1 O=C(O)CCBr 003025 [1,0,0,0,0,0|2,0,1]=4 83 B5R0.1 O=C(O)CCCl 242740 [1,0,0,0,0,0|2,0,1]=4 84 B5R0.1 O=C(O)CCI 003069 [1,0,0,0,0,0|2,0,1]=4 85 B5R0.1 O=C(O)CCO 147100 [1,0,0,0,0,0|2,0,1]=4 86 B5R0.1 O=C(O)CCS 094485 [1,0,0,0,0,0|2,0,1]=4 87 B5R0.1 O=[N+]([O-])CCO 358303 [1,0,0,0,0,0|3,0,0]=4 88 B5R0.2 BrCCCCBr 004638 [1,0,0,0,0,0|2,0,1]=4 89 B5R0.2 C#CCCCC 098932 [1,0,0,0,0,0|1,0,1]=3 90 B5R0.2 C#CCCCCl 120900 [1,0,0,0,0,0|2,0,1]=4 91 B5R0.2 C#CCCCO 164406 [1,0,0,0,0,0|2,0,1]=4 92 B5R0.2 C=CCCC#N 013686 [1,0,0,0,0,0|2,0,1]=4 93 B5R0.2 C=CCCC=C 106336 [1,0,0,0,0,0|1,0,2]=4 94 B5R0.2 C=CCCCBr 013455 [1,0,0,0,0,0|2,0,0]=3 95 B5R0.2 C=CCCCC 098845 [1,0,0,0,0,0|1,0,0]=2 96 B5R0.2 C=CCCCI 103315 [1,0,0,0,0,0|2,0,0]=3 97 B5R0.2 C=CCCCO 164000 [1,0,0,0,0,0|2,0,0]=3 98 B5R0.2 C=CCCNC 104185 [1,0,0,0,0,0|2,0,0]=3 99 B5R0.2 C=CCNC=O 065354 [1,0,0,0,0,0|1,0,2]=4 100 B5R0.2 C=COCCO 463043 [1,0,0,0,0,0|3,0,0]=4 101 B5R0.2 CC#CCCC 145600 [1,0,0,0,0,0|1,0,2]=4 102 B5R0.2 CCCCC#N 386692 [1,0,0,0,0,0|1,0,1]=3 103 B5R0.2 CCCCC=O 094967 [1,0,0,0,0,0|0,0,0]=1 104 B5R0.2 CCCCC=O 106333 [1,0,0,0,0,0|0,0,0]=1 105 B5R0.2 CCCCCBr 098930 [1,0,0,0,0,0|1,0,1]=3 106 B5R0.2 CCCCCC 094916 [1,0,0,0,0,0|1,0,1]=3 107 B5R0.2 CCCCCC 099897 [1,0,0,0,0,0|1,0,1]=3 108 B5R0.2 CCCCCC 102229 [1,0,0,0,0,0|1,0,1]=3 109 B5R0.2 CCCCCC 102412 [1,0,0,0,0,0|1,0,1]=3 110 B5R0.2 CCCCCI 349297 [1,0,0,0,0,0|1,0,1]=3 111 B5R0.2 CCCCCN 099587 [1,0,0,0,0,0|1,0,1]=3 112 B5R0.2 CCCCCO 101568 [1,0,0,0,0,0|0,0,2]=3 113 B5R0.2 CCCCNC 098817 [1,0,0,0,0,0|2,0,0]=3 114 B5R0.2 CCCCNN 324841 [1,0,0,0,0,0|2,0,0]=3 115 B5R0.2 CCCC[Zn]Br 213843 [1,0,0,0,0,0|2,0,0]=3 116 B5R0.2 CCCN=C=S 009571 [1,0,0,0,0,0|1,1,1]=4 117 B5R0.2 CCCNCC 099259 [1,0,0,0,0,0|2,0,1]=4 118 B5R0.2 CCC\C=N\O 099610 [1,0,0,0,0,0|1,0,2]=4 119 B5R0.2 CCNCCO 094818 [1,0,0,0,0,0|1,0,2]=4 120 B5R0.2 CCOCCBr 001004 [1,0,0,0,0,0|2,0,1]=4 121 B5R0.2 CCOCCN 374636 [1,0,0,0,0,0|2,0,1]=4 122 B5R0.2 CCOCCO 037421 [1,0,0,0,0,0|1,0,2]=4 123 B5R0.2 CCSCCCl 001741 [1,0,0,0,0,0|2,0,1]=4 124 B5R0.2 CCSCCN 390974 [1,0,0,0,0,0|2,0,1]=4 125 B5R0.2 CCSCCO 002951 [1,0,0,0,0,0|1,0,2]=4 126 B5R0.2 CC\C=C\C=O 466581 [1,0,0,0,0,0|0,0,2]=3 127 B5R0.2 CNCCC#N 242856 [1,0,0,0,0,0|2,0,1]=4 128 B5R0.2 CNCCCN 300980 [1,0,0,0,0,0|2,0,1]=4 129 B5R0.2 CNCCCO 239815 [1,0,0,0,0,0|1,0,2]=4 130 B5R0.2 CNCCNC 043850 [1,0,0,0,0,0|3,0,0]=4 131 B5R0.2 CNCCOC 011340 [1,0,0,0,0,0|3,0,0]=4 132 B5R0.2 COCCC#N 154600 [1,0,0,0,0,0|2,0,1]=4 133 B5R0.2 COCCCBr 043598 [1,0,0,0,0,0|2,0,1]=4 134 B5R0.2 COCCCN 242837 [1,0,0,0,0,0|2,0,1]=4 135 B5R0.2 COCCCO 078666 [1,0,0,0,0,0|1,0,2]=4 136 B5R0.2 COCCOC 098861 [1,0,0,0,0,0|3,0,0]=4 137 B5R0.2 COCCOC 106693 [1,0,0,0,0,0|3,0,0]=4 138 B5R0.2 CSCCC=O 103329 [1,0,0,0,0,0|1,0,0]=2 139 B5R0.2 CSCCCN 103438 [1,0,0,0,0,0|2,0,1]=4 140 B5R0.2 CSCCCO 069294 [1,0,0,0,0,0|1,0,2]=4 141 B5R0.2 C\C=C\OCC 103024 [1,0,0,0,0,0|2,0,1]=4 142 B5R0.2 ClCCCCBr 235481 [1,0,0,0,0,0|2,0,1]=4 143 B5R0.2 ClCCCCCl 099062 [1,0,0,0,0,0|2,0,1]=4 144 B5R0.2 ClCCCCI 242676 [1,0,0,0,0,0|2,0,1]=4 145 B5R0.2 FCCCCBr 001725 [1,0,0,0,0,0|2,0,1]=4 146 B5R0.2 ICCCCI 239851 [1,0,0,0,0,0|2,0,1]=4 147 B5R0.2 N#CCCCBr 001102 [1,0,0,0,0,0|2,0,1]=4 148 B5R0.2 N#CCCCCl 097788 [1,0,0,0,0,0|2,0,1]=4 149 B5R0.2 N#CCCCI 101902 [1,0,0,0,0,0|2,0,1]=4 150 B5R0.2 NCCCCBr 227649 [1,0,0,0,0,0|2,0,1]=4 151 B5R0.2 NCCCCN 098368 [1,0,0,0,0,0|2,0,1]=4 152 B5R0.2 NCCCCO 036678 [1,0,0,0,0,0|1,0,2]=4 153 B5R0.2 O=C=NCCBr 098505 [1,0,0,0,0,0|2,0,1]=4 154 B5R0.2 O=C=NCCCl 067807 [1,0,0,0,0,0|2,0,1]=4 155 B5R0.2 OCCCCBr 036997 [1,0,0,0,0,0|1,0,2]=4 156 B5R0.2 OCCCCCl 097634 [1,0,0,0,0,0|1,0,2]=4 157 B5R0.2 SCCCCS 102622 [1,0,0,0,0,0|1,1,1]=4 158 B5R0.2 [C-]#[N+]CCCC 021027 [1,0,0,0,0,0|2,0,0]=3 159 B5R0.3 C#CC(O)CC 164300 [1,0,0,0,0,0|2,0,1]=4 160 B5R0.3 C=CC(C)C#N 106335 [1,0,0,0,0,0|2,0,1]=4 161 B5R0.3 C=CC(O)CC 464567 [1,0,0,0,0,0|2,0,0]=3 162 B5R0.3 C=CC(O)CO 099464 [1,0,0,0,0,0|3,0,0]=4 163 B5R0.3 CC(CBr)CBr 229847 [1,0,0,0,0,0|2,0,1]=4 164 B5R0.3 CC(CCl)CBr 239837 [1,0,0,0,0,0|2,0,1]=4 165 B5R0.3 CC(CO)CO 242900 [1,0,0,0,0,0|1,0,2]=4 166 B5R0.3 CCC(Br)CC 358240 [1,0,0,0,0,0|2,0,1]=4 167 B5R0.3 CCC(C)C=O 103622 [1,0,0,0,0,0|0,0,0]=1 168 B5R0.3 CCC(C)CC 098988 [1,0,0,0,0,0|1,0,1]=3 169 B5R0.3 CCC(C)CN 013636 [1,0,0,0,0,0|1,0,1]=3 170 B5R0.3 CCC(C)CO 358145 [1,0,0,0,0,0|0,0,2]=3 171 B5R0.3 CCC(C)NN 046283 [1,0,0,0,0,0|2,0,0]=3 172 B5R0.3 CCC(N)CC 094499 [1,0,0,0,0,0|2,0,1]=4 173 B5R0.3 CCC(N)CO 091481 [1,0,0,0,0,0|1,0,2]=4 174 B5R0.3 CCC(O)C#N 103338 [1,0,0,0,0,0|2,0,1]=4 175 B5R0.3 CCC(O)CC 358049 [1,0,0,0,0,0|2,0,1]=4 176 B5R0.3 CCC(O)CN 002496 [1,0,0,0,0,0|2,0,1]=4 177 B5R0.3 CCN(C)CC 493739 [1,0,0,0,0,0|2,0,1]=4 178 B5R0.3 CC[C@@H](N)CO 012703 [1,0,0,0,0,0|1,0,2]=4 179 B5R0.3 CC[C@H](C)CO 473128 [1,0,0,0,0,0|0,0,2]=3 180 B5R0.3 CC[C@H](N)CO 012704 [1,0,0,0,0,0|1,0,2]=4 181 B5R0.3 CC\C(C)=N\O 099127 [1,0,0,0,0,0|1,0,2]=4 182 B5R0.3 COC(C)OC 104486 [1,0,0,0,0,0|3,0,0]=4 183 B5R0.3 C\C=C(/C)C=O 245796 [1,0,0,0,0,0|0,0,2]=3 184 B5R0.3 O=CC(Br)C=O 078260 [1,0,0,0,0,0|2,0,1]=4 185 B7R0.2 CC(C)C[C@H](N)CO M03441 [0,1,0,0,0,0|1,0,2]=4 186 B7R0.3 CC(CN)CCCN 098814 [0,1,0,0,0,0|1,0,1]=3 187 B7R0.3 CCCC\C(C)=N\O 104327 [0,1,0,0,0,0|1,0,2]=4 188 B7R0.5 C=CCC(C)C(=O)O 239804 [0,1,0,0,0,0|0,0,2]=3 189 B7R0.5 C=CC[C@@H](N)C(=O)O 218874 [0,1,0,0,0,0|1,0,2]=4 190 B7R0.5 C=CC[C@H](N)C(=O)O 062238 [0,1,0,0,0,0|1,0,2]=4 191 B7R0.5 CC(NC=O)C(=O)O 329655 [0,1,0,0,0,0|2,0,1]=4 192 B7R0.5 CCCC(=O)C(C)=O 099591 [0,1,0,0,0,0|1,0,1]=3 193 B7R0.5 CCCC(Br)C(=O)O 114500 [0,1,0,0,0,0|1,0,0]=2 194 B7R0.5 CCCC(C)C(=O)Cl 014675 [0,1,0,0,0,0|0,0,0]=1 195 B7R0.5 CCCC(C)C(=O)O 239960 [0,1,0,0,0,0|0,0,0]=1 196 B7R0.5 CCCC(C)C(N)=O 103248 [0,1,0,0,0,0|0,0,0]=1 197 B7R0.5 CCCC(N)C(=O)O 044733 [0,1,0,0,0,0|1,0,0]=2 198 B7R0.5 CCC[C@@H](N)C(=O)O 044736 [0,1,0,0,0,0|1,0,0]=2 199 B7R0.5 CCC[C@H](N)C(=O)O 036432 [0,1,0,0,0,0|1,0,0]=2 200 B7R0.5 CCOC(=O)C(=O)Cl 024489 [0,1,0,0,0,0|2,0,1]=4 201 B7R0.5 CCOC(=O)C(C)=O 033125 [0,1,0,0,0,0|2,0,1]=4 202 B7R0.5 CCOC(=O)C(N)=O 221464 [0,1,0,0,0,0|2,0,1]=4 203 B7R0.5 CC\C=C(/C)C(=O)O 002778 [0,1,0,0,0,0|0,0,2]=3 204 B7R0.5 CC\C=C(/C)C(=O)O 102663 [0,1,0,0,0,0|0,0,2]=3 205 B7R0.5 COC[C@@H](N)C(=O)O 079034 [0,1,0,0,0,0|2,0,0]=3 206 B7R0.5 COC[C@H](N)C(=O)O 093724 [0,1,0,0,0,0|2,0,0]=3 207 B7R0.5 CSC[C@H](N)C(=O)O 045340 [0,1,0,0,0,0|2,0,0]=3 208 B7R0.5 NCC[C@H](N)C(=O)O 493318 [0,1,0,0,0,0|2,0,0]=3 209 B7R0.5 NCC[C@H](O)C(=O)O 011347 [0,1,0,0,0,0|2,0,0]=3 210 B7R0.5 N[C@@H](CCO)C(=O)O 040037 [0,1,0,0,0,0|2,0,0]=3 211 B7R0.7 C=COC(=O)CCC 005032 [0,1,0,0,0,0|2,0,1]=4 212 B7R0.7 CCCC(C)N=C=S 009558 [0,1,0,0,0,0|0,1,1]=3 213 B7R0.7 CCCC(C)SC#N 024162 [0,1,0,0,0,0|1,0,1]=3 214 B7R0.7 CCCC(N)CCC 144200 [0,1,0,0,0,0|2,0,1]=4 215 B7R0.7 CCOC(C)OCC 358253 [0,1,0,0,0,0|2,0,1]=4 216 B7R0.11 COC(C)(C)CCO 242746 [0,1,0,0,0,0|3,0,0]=4 217 B7R0.12 CNCC(OC)OC 240321 [0,1,0,0,0,0|3,0,0]=4 218 B7R0.12 COC(CCBr)OC 046744 [0,1,0,0,0,0|3,0,0]=4 219 B7R0.12 COCC(OC)OC 152900 [0,1,0,0,0,0|3,0,0]=4 220 B7R1.1 BrCC1CCCC1 036984 [0,0,0,1,0,0|1,0,1]=3 221 B7R1.1 BrCC1CCCO1 067835 [0,0,0,1,0,0|2,0,1]=4 222 B7R1.1 C#CC1CCCC1 099433 [0,0,0,1,0,0|1,0,1]=3 223 B7R1.1 C(=O)N1CCCC1 341911 [0,0,0,1,0,0|1,0,0]=2 224 B7R1.1 CNC1CCCC1 024973 [0,0,0,1,0,0|2,0,0]=3 225 B7R1.1 COC1CCCC1 094844 [0,0,0,1,0,0|2,0,0]=3 226 B7R1.1 COC1CCCC1 106161 [0,0,0,1,0,0|2,0,0]=3 227 B7R1.1 ClCC1CCCO1 171500 [0,0,0,1,0,0|2,0,1]=4 228 B7R1.1 N#CC1CCCC1 467169 [0,0,0,1,0,0|1,0,1]=3 229 B7R1.1 N#C[C@@H]1CCCN1 011884 [0,0,0,1,0,0|2,0,1]=4 230 B7R1.1 NCC1CCCO1 094973 [0,0,0,1,0,0|2,0,1]=4 231 B7R1.1 NC[C@@H]1CCCO1 228127 [0,0,0,1,0,0|2,0,1]=4 232 B7R1.1 NC[C@H]1CCCO1 216897 [0,0,0,1,0,0|2,0,1]=4 233 B7R1.1 NNC1CCCC1 069074 [0,0,0,1,0,0|2,0,0]=3 234 B7R1.1 OCC1CCCC1 067781 [0,0,0,1,0,0|0,0,2]=3 235 B7R1.1 OCC1CCCN1 093752 [0,0,0,1,0,0|1,0,2]=4 236 B7R1.1 OCC1CCCO1 235709 [0,0,0,1,0,0|1,0,2]=4 237 B7R1.1 OCC1CCOC1 208614 [0,0,0,1,0,0|1,0,2]=4 238 B7R1.1 OC[C@@H]1CCCN1 M03445 [0,0,0,1,0,0|1,0,2]=4 239 B7R1.1 OC[C@H]1CCCN1 045535 [0,0,0,1,0,0|1,0,2]=4 240 B7R1.1 OC[C@H]1CCCO1 304017 [0,0,0,1,0,0|1,0,2]=4 241 B7R1.1 ON=C1CCCC1 227999 [0,0,0,1,0,0|1,0,2]=4 242 B7R1.1 [C-]#[N+]C1CCCC1 021030 [0,0,0,1,0,0|2,0,0]=3 243 B7R1.2 CC1CCC(C)N1 105831 [0,0,0,1,0,0|2,0,1]=4 244 B7R1.2 CC1CCC(O)C1 013642 [0,0,0,1,0,0|2,0,1]=4 245 B7R1.2 O[C@@H]1C=C[C@H](O)C1 501741 [0,0,0,1,0,0|3,0,0]=4 246 B7R1.3 BrC1C=CCCC1 091672 [0,0,0,1,0,0|2,0,0]=3 247 B7R1.3 BrC1CCCCC1 097678 [0,0,0,1,0,0|2,0,1]=4 248 B7R1.3 CC1=CCCCC1 098887 [0,0,0,1,0,0|1,0,1]=3 249 B7R1.3 CC1CCCCC1 013924 [0,0,0,1,0,0|1,0,1]=3 250 B7R1.3 CC1CCCCN1 098820 [0,0,0,1,0,0|2,0,0]=3 251 B7R1.3 CC1CCCNC1 095841 [0,0,0,1,0,0|1,0,1]=3 252 B7R1.3 CC1CCNCC1 005025 [0,0,0,1,0,0|2,0,1]=4 253 B7R1.3 CC1CCNCC1 106043 [0,0,0,1,0,0|2,0,1]=4 254 B7R1.3 CC1CNCCN1 023229 [0,0,0,1,0,0|2,0,1]=4 255 B7R1.3 CC1CNCCO1 075555 [0,0,0,1,0,0|2,0,1]=4 256 B7R1.3 CC1COCCN1 093767 [0,0,0,1,0,0|1,0,2]=4 257 B7R1.3 CC1SCCCS1 069036 [0,0,0,1,0,0|3,0,0]=4 258 B7R1.3 CN1CCCCC1 098869 [0,0,0,1,0,0|2,0,1]=4 259 B7R1.3 C[C@@H]1CNCCN1 011823 [0,0,0,1,0,0|2,0,1]=4 260 B7R1.3 C[C@H]1CNCCN1 011818 [0,0,0,1,0,0|2,0,1]=4 261 B7R1.3 C[C@H]1CNCCO1 076728 [0,0,0,1,0,0|2,0,1]=4 262 B7R1.3 ClC1CCCCC1 494120 [0,0,0,1,0,0|2,0,1]=4 263 B7R1.3 FC1CCCNC1 009738 [0,0,0,1,0,0|2,0,1]=4 264 B7R1.3 IC1CCCCC1 095024 [0,0,0,1,0,0|2,0,1]=4 265 B7R1.3 NC1CCCCC1 005016 [0,0,0,1,0,0|2,0,1]=4 266 B7R1.3 NC1CCCCC1 094537 [0,0,0,1,0,0|2,0,1]=4 267 B7R1.3 NC1CCCCC1 123312 [0,0,0,1,0,0|2,0,1]=4 268 B7R1.3 NC1CCCNC1 064988 [0,0,0,1,0,0|2,0,1]=4 269 B7R1.3 NC1CCCOC1 041901 [0,0,0,1,0,0|1,0,2]=4 270 B7R1.3 O=C1C=CCCC1 040004 [0,0,0,1,0,0|2,0,1]=4 271 B7R1.3 OC1CCCCC1 094602 [0,0,0,1,0,0|2,0,1]=4 272 B7R1.3 OC1CCCCO1 068766 [0,0,0,1,0,0|3,0,0]=4 273 B7R1.3 OC1CCCNC1 011774 [0,0,0,1,0,0|2,0,1]=4 274 B7R1.3 OC1CCCNC1 068876 [0,0,0,1,0,0|2,0,1]=4 275 B7R1.3 OC1CCCOC1 047681 [0,0,0,1,0,0|1,0,2]=4 276 B7R1.3 O[C@@H]1CCCNC1 011776 [0,0,0,1,0,0|2,0,1]=4 277 B7R1.3 O[C@H]1CCCNC1 011775 [0,0,0,1,0,0|2,0,1]=4 278 B7R1.3 SC1CCCCC1 099097 [0,0,0,1,0,0|2,0,1]=4 279 B7R1.4 CC1CCCC1=O 217631 [0,0,0,1,0,0|0,0,0]=1 280 B7R1.4 CC1CCOC1=O 092467 [0,0,0,1,0,0|1,0,0]=2 281 B7R1.4 CC1OCCC1S 358069 [0,0,0,1,0,0|1,1,1]=4 282 B7R1.4 CN1CCCC1=O 035918 [0,0,0,1,0,0|1,0,0]=2 283 B7R1.4 CN1CCCC1=O 041934 [0,0,0,1,0,0|1,0,0]=2 284 B7R1.4 CN1CCCC1=S 180035 [0,0,0,1,0,0|1,1,0]=3 285 B7R1.4 CN1CCNC1=O 091683 [0,0,0,1,0,0|2,0,0]=3 286 B7R1.4 NC1CCNC1=O 047644 [0,0,0,1,0,0|2,0,0]=3 287 B7R1.4 NC1CCOC1=O 432676 [0,0,0,1,0,0|2,0,0]=3 288 B7R1.4 N[C@@H]1CCC[C@H]1O 093661 [0,0,0,1,0,0|1,0,2]=4 289 B7R1.4 N[C@H]1CCOC1=O 078519 [0,0,0,1,0,0|2,0,0]=3 290 B7R1.4 O=C1NCCC1O 093757 [0,0,0,1,0,0|2,0,0]=3 291 B7R1.4 O[C@H]1CCC[C@H]1O 342198 [0,0,0,1,0,0|1,0,2]=4 292 B7R1.6 CNCC1CCC1 104292 [0,0,0,1,0,0|2,0,1]=4 293 B7R1.22 C\C(=N/O)C1CC1 075938 [0,0,0,1,0,0|1,0,2]=4 294 B7R1.25 C=CC1(O)COC1 305027 [0,0,0,1,0,0|3,0,0]=4 295 B7R1.25 CC1(C=O)COC1 224037 [0,0,0,1,0,0|1,0,0]=2 296 B7R1.25 CC1(CBr)COC1 033204 [0,0,0,1,0,0|2,0,1]=4 297 B7R1.25 CC1(CO)COC1 076843 [0,0,0,1,0,0|1,0,2]=4 298 B4R0.1 C#CC(C)C 155700 [2,0,0,0,0,0|1,0,1]=4 299 B4R0.1 C=C(C)C=O 533380 [2,0,0,0,0,0|0,0,2]=4 300 B4R0.1 C=C(C)CBr 067665 [2,0,0,0,0,0|1,0,1]=4 301 B4R0.1 C=C(C)CCl 094695 [2,0,0,0,0,0|1,0,1]=4 302 B4R0.1 C=C(C)CO 358232 [2,0,0,0,0,0|1,0,1]=4 303 B4R0.1 C=C(C)CS 038481 [2,0,0,0,0,0|1,0,1]=4 304 B4R0.1 C=C(C)OC 032479 [2,0,0,0,0,0|1,0,1]=4 305 B4R0.1 C=CC(C)Cl 099655 [2,0,0,0,0,0|2,0,0]=4 306 B4R0.1 C=CC(C)O 099331 [2,0,0,0,0,0|2,0,0]=4 307 B4R0.1 CC(=O)C=O 069255 [2,0,0,0,0,0|1,0,1]=4 308 B4R0.1 CC(=O)CCl 099980 [2,0,0,0,0,0|1,0,1]=4 309 B4R0.1 CC(=O)CN 078537 [2,0,0,0,0,0|1,0,1]=4 310 B4R0.1 CC(=O)CO 097598 [2,0,0,0,0,0|1,0,1]=4 311 B4R0.1 CC(C)C#N 095064 [2,0,0,0,0,0|1,0,1]=4 312 B4R0.1 CC(C)C=O 094969 [2,0,0,0,0,0|0,0,0]=2 313 B4R0.1 CC(C)C=O 102748 [2,0,0,0,0,0|0,0,0]=2 314 B4R0.1 CC(C)CBr 097876 [2,0,0,0,0,0|1,0,1]=4 315 B4R0.1 CC(C)CI 005441 [2,0,0,0,0,0|1,0,1]=4 316 B4R0.1 CC(C)CN 094648 [2,0,0,0,0,0|1,0,1]=4 317 B4R0.1 CC(C)CO 098794 [2,0,0,0,0,0|0,0,2]=4 318 B4R0.1 CC(C)CS 097785 [2,0,0,0,0,0|0,1,1]=4 319 B4R0.1 CC(C)NN 023478 [2,0,0,0,0,0|2,0,0]=4 320 B4R0.1 CC(C)NO 049798 [2,0,0,0,0,0|1,0,1]=4 321 B4R0.1 CC(C)ON 049806 [2,0,0,0,0,0|2,0,0]=4 322 B4R0.1 CC(C)[Mg]Br 102695 [2,0,0,0,0,0|2,0,0]=4 323 B4R0.1 CC(C)[Mg]Cl 044829 [2,0,0,0,0,0|2,0,0]=4 324 B4R0.1 CC(C)[Mg]Cl 044854 [2,0,0,0,0,0|2,0,0]=4 325 B4R0.1 CC(Cl)CCl 094620 [2,0,0,0,0,0|2,0,0]=4 326 B4R0.1 CC(N)CN 094789 [2,0,0,0,0,0|2,0,0]=4 327 B4R0.1 CC(N)CO 092185 [2,0,0,0,0,0|2,0,0]=4 328 B4R0.1 CC(O)CBr 001137 [2,0,0,0,0,0|1,0,1]=4 329 B4R0.1 CC(O)CN 099022 [2,0,0,0,0,0|1,0,1]=4 330 B4R0.1 CC(O)CO 492646 [2,0,0,0,0,0|1,0,1]=4 331 B4R0.1 CC=C(C)C 102641 [2,0,0,0,0,0|1,0,1]=4 332 B4R0.1 CCC(=O)Br BR1194 [2,0,0,0,0,0|1,0,1]=4 333 B4R0.1 CCC(=O)Cl 098881 [2,0,0,0,0,0|1,0,1]=4 334 B4R0.1 CCC(=O)O 098214 [2,0,0,0,0,0|1,0,1]=4 335 B4R0.1 CCC(=O)O 104856 [2,0,0,0,0,0|1,0,1]=4 336 B4R0.1 CCC(=O)[O-] 105990 [2,0,0,0,0,0|1,0,1]=4 337 B4R0.1 CCC(=O)[O-] 106505 [2,0,0,0,0,0|1,0,1]=4 338 B4R0.1 CCC(C)=O 046806 [2,0,0,0,0,0|0,0,1]=3 339 B4R0.1 CCC(C)=O 075238 [2,0,0,0,0,0|0,0,1]=3 340 B4R0.1 CCC(C)=O 101973 [2,0,0,0,0,0|0,0,1]=3 341 B4R0.1 CCC(C)=O 102570 [2,0,0,0,0,0|0,0,1]=3 342 B4R0.1 CCC(C)Br 110100 [2,0,0,0,0,0|1,0,0]=3 343 B4R0.1 CCC(C)C 105976 [2,0,0,0,0,0|0,0,1]=3 344 B4R0.1 CCC(C)I 099306 [2,0,0,0,0,0|1,0,0]=3 345 B4R0.1 CCC(C)N 094534 [2,0,0,0,0,0|1,0,0]=3 346 B4R0.1 CCC(C)O 080268 [2,0,0,0,0,0|0,0,1]=3 347 B4R0.1 CCC(C)S 098013 [2,0,0,0,0,0|0,1,0]=3 348 B4R0.1 CCC(N)=O 069325 [2,0,0,0,0,0|1,0,1]=4 349 B4R0.1 CCN(C)C 099918 [2,0,0,0,0,0|1,0,1]=4 350 B4R0.1 CCS(=O)[O-] 035597 [2,0,0,0,0,0|2,0,0]=4 351 B4R0.1 CC[C@H](C)O 036066 [2,0,0,0,0,0|0,0,1]=3 352 B4R0.1 CN(C)C=O 035911 [2,0,0,0,0,0|1,0,0]=3 353 B4R0.1 CN(C)C=O 046776 [2,0,0,0,0,0|1,0,0]=3 354 B4R0.1 CN(C)C=O 094267 [2,0,0,0,0,0|1,0,0]=3 355 B4R0.1 CN(C)C=O 099894 [2,0,0,0,0,0|1,0,0]=3 356 B4R0.1 CN(C)C=O 106424 [2,0,0,0,0,0|1,0,0]=3 357 B4R0.1 CN(C)C=S 078450 [2,0,0,0,0,0|1,1,0]=4 358 B4R0.1 CNC(C)=O 154700 [2,0,0,0,0,0|1,0,1]=4 359 B4R0.1 CNC(C)C 094496 [2,0,0,0,0,0|1,0,1]=4 360 B4R0.1 COC(C)=O 098761 [2,0,0,0,0,0|1,0,1]=4 361 B4R0.1 C[C@@H](N)CO M03439 [2,0,0,0,0,0|2,0,0]=4 362 B4R0.1 C[C@@H](O)CN 234011 [2,0,0,0,0,0|1,0,1]=4 363 B4R0.1 C[C@@H](O)CO 166900 [2,0,0,0,0,0|1,0,1]=4 364 B4R0.1 C[C@H](N)CO M03438 [2,0,0,0,0,0|2,0,0]=4 365 B4R0.1 C[C@H](O)CN 079460 [2,0,0,0,0,0|1,0,1]=4 366 B4R0.1 C[C@H](O)CO 049743 [2,0,0,0,0,0|1,0,1]=4 367 B4R0.1 C[N+](C)=CBr 099927 [2,0,0,0,0,0|2,0,0]=4 368 B4R0.1 C[N+](C)=CCl 046921 [2,0,0,0,0,0|2,0,0]=4 369 B4R0.2 BrCCCBr 003830 [2,0,0,0,0,0|2,0,0]=4 370 B4R0.2 C#CCCC 164100 [2,0,0,0,0,0|0,0,2]=4 371 B4R0.2 C=CCCBr 010654 [2,0,0,0,0,0|1,0,1]=4 372 B4R0.2 C=CCCCl 106339 [2,0,0,0,0,0|1,0,1]=4 373 B4R0.2 C=CCCI 103032 [2,0,0,0,0,0|1,0,1]=4 374 B4R0.2 C=CCCO 114900 [2,0,0,0,0,0|1,0,1]=4 375 B4R0.2 C=CCNC 069326 [2,0,0,0,0,0|1,0,1]=4 376 B4R0.2 C=CCSC 106338 [2,0,0,0,0,0|1,0,1]=4 377 B4R0.2 CCCC#N 046731 [2,0,0,0,0,0|1,0,1]=4 378 B4R0.2 CCCC=O 094987 [2,0,0,0,0,0|0,0,0]=2 379 B4R0.2 CCCCBr 098944 [2,0,0,0,0,0|1,0,0]=3 380 B4R0.2 CCCCC 995196 [2,0,0,0,0,0|0,0,0]=2 381 B4R0.2 CCCCI 094442 [2,0,0,0,0,0|1,0,0]=3 382 B4R0.2 CCCCN 094792 [2,0,0,0,0,0|1,0,0]=3 383 B4R0.2 CCCCO 035921 [2,0,0,0,0,0|0,0,1]=3 384 B4R0.2 CCCCO 075156 [2,0,0,0,0,0|0,0,1]=3 385 B4R0.2 CCCCO 101601 [2,0,0,0,0,0|0,0,1]=3 386 B4R0.2 CCCCS 046727 [2,0,0,0,0,0|0,1,0]=3 387 B4R0.2 CCCC[Mg+] 102041 [2,0,0,0,0,0|1,0,0]=3 388 B4R0.2 CCCC[S-] 104802 [2,0,0,0,0,0|0,1,0]=3 389 B4R0.2 CCCNC 056258 [2,0,0,0,0,0|1,0,0]=3 390 B4R0.2 CCNC=O 099258 [2,0,0,0,0,0|1,0,0]=3 391 B4R0.2 CCNCC 043314 [2,0,0,0,0,0|1,0,0]=3 392 B4R0.2 CCNCC 129100 [2,0,0,0,0,0|1,0,0]=3 393 B4R0.2 CCOC=N 099169 [2,0,0,0,0,0|2,0,0]=4 394 B4R0.2 CCOC=O 044728 [2,0,0,0,0,0|1,0,0]=3 395 B4R0.2 CCOCC 075236 [2,0,0,0,0,0|1,0,0]=3 396 B4R0.2 CCOCC 099494 [2,0,0,0,0,0|1,0,0]=3 397 B4R0.2 CCOCC 101608 [2,0,0,0,0,0|1,0,0]=3 398 B4R0.2 CCOCC 105564 [2,0,0,0,0,0|1,0,0]=3 399 B4R0.2 CCOCCl 005431 [2,0,0,0,0,0|2,0,0]=4 400 B4R0.2 CC[SiH2]CC S06500 [2,0,0,0,0,0|0,1,0]=3 401 B4R0.2 CC[Zn]CC 098867 [2,0,0,0,0,0|1,0,0]=3 402 B4R0.2 CC[Zn]CC 098978 [2,0,0,0,0,0|1,0,0]=3 403 B4R0.2 CNCCN 094592 [2,0,0,0,0,0|2,0,0]=4 404 B4R0.2 CNCCO 095022 [2,0,0,0,0,0|1,0,1]=4 405 B4R0.2 COCCBr 005433 [2,0,0,0,0,0|2,0,0]=4 406 B4R0.2 COCCN 046846 [2,0,0,0,0,0|2,0,0]=4 407 B4R0.2 COCCO 043320 [2,0,0,0,0,0|1,0,1]=4 408 B4R0.2 COCCO 102150 [2,0,0,0,0,0|1,0,1]=4 409 B4R0.2 COCOC 094560 [2,0,0,0,0,0|2,0,0]=4 410 B4R0.2 CSCCCl 044921 [2,0,0,0,0,0|2,0,0]=4 411 B4R0.2 CSCCO 003087 [2,0,0,0,0,0|1,0,1]=4 412 B4R0.2 C\C=C\C=O 245633 [2,0,0,0,0,0|0,0,2]=4 413 B4R0.2 ClCCCBr 094507 [2,0,0,0,0,0|2,0,0]=4 414 B4R0.2 ClCCCCl 101461 [2,0,0,0,0,0|2,0,0]=4 415 B4R0.2 ClCCCI 001486 [2,0,0,0,0,0|2,0,0]=4 416 B4R0.2 FCCCI 095368 [2,0,0,0,0,0|2,0,0]=4 417 B4R0.2 ICCCI 003098 [2,0,0,0,0,0|2,0,0]=4 418 B4R0.2 NCCCBr 079493 [2,0,0,0,0,0|2,0,0]=4 419 B4R0.2 NCCCCl 095817 [2,0,0,0,0,0|2,0,0]=4 420 B4R0.2 NCCCN 094590 [2,0,0,0,0,0|2,0,0]=4 421 B4R0.2 NCCCO 099680 [2,0,0,0,0,0|1,0,1]=4 422 B4R0.2 OCCCBr 047460 [2,0,0,0,0,0|1,0,1]=4 423 B4R0.2 OCCCCl 024840 [2,0,0,0,0,0|1,0,1]=4 424 B4R0.2 OCCCF 010306 [2,0,0,0,0,0|1,0,1]=4 425 B4R0.2 OCCCI 002583 [2,0,0,0,0,0|1,0,1]=4 426 B4R0.2 OCCCO 095066 [2,0,0,0,0,0|1,0,1]=4 427 B4R0.2 SCCCCl 099136 [2,0,0,0,0,0|1,1,0]=4 428 B4R0.2 SCCCS 101936 [2,0,0,0,0,0|1,1,0]=4 429 B4R0.2 [Li]CCCC 044819 [2,0,0,0,0,0|1,0,0]=3 430 B6R0.2 CC(=O)CC(C)=O 100600 [1,1,0,0,0,0|0,0,2]=4 431 B6R0.2 CC(=O)CC(C)C 044985 [1,1,0,0,0,0|0,0,1]=3 432 B6R0.2 CC(=O)CC(C)C 102383 [1,1,0,0,0,0|0,0,1]=3 433 B6R0.2 CC(=O)NC(C)C 208609 [1,1,0,0,0,0|1,0,1]=4 434 B6R0.2 CC(=O)OC(C)C 099370 [1,1,0,0,0,0|1,0,1]=4 435 B6R0.2 CC(C)CC(=O)Cl 520885 [1,1,0,0,0,0|1,0,1]=4 436 B6R0.2 CC(C)CC(=O)O 242835 [1,1,0,0,0,0|1,0,1]=4 437 B6R0.2 CC(C)CC(C)N 214337 [1,1,0,0,0,0|0,0,1]=3 438 B6R0.2 CC(C)CC(C)O 242810 [1,1,0,0,0,0|0,0,1]=3 439 B6R0.2 CC(C)CC(N)=O 342138 [1,1,0,0,0,0|1,0,1]=4 440 B6R0.2 CC(C)CS(=O)[O-] 070723 [1,1,0,0,0,0|2,0,0]=4 441 B6R0.2 CC(C)NC(C)C 005001 [1,1,0,0,0,0|1,0,1]=4 442 B6R0.2 CC(C)NC(C)C 995001 [1,1,0,0,0,0|1,0,1]=4 443 B6R0.2 CC(C)SC(C)C 105009 [1,1,0,0,0,0|1,0,1]=4 444 B6R0.2 CC(Cl)CN(C)C 434039 [1,1,0,0,0,0|1,0,1]=4 445 B6R0.2 CC(N)CC(=O)O 208617 [1,1,0,0,0,0|1,0,1]=4 446 B6R0.2 CC(O)CN(C)C 092070 [1,1,0,0,0,0|1,0,1]=4 447 B6R0.2 C[C@@H](N)CC(=O)O 034436 [1,1,0,0,0,0|1,0,1]=4 448 B6R0.2 C[C@@H](N)CC(=O)O 078594 [1,1,0,0,0,0|1,0,1]=4 449 B6R0.3 CC(C)C(N)CO 323960 [1,1,0,0,0,0|1,0,1]=4 450 B6R0.3 CC(C)[C@@H](N)CO 045548 [1,1,0,0,0,0|1,0,1]=4 451 B6R0.3 CC(C)[C@H](N)CO M03447 [1,1,0,0,0,0|1,0,1]=4 452 B6R0.3 CCC(=O)C(C)=O 464570 [1,1,0,0,0,0|0,0,2]=4 453 B6R0.3 CCC(=O)C(C)C 386812 [1,1,0,0,0,0|0,0,2]=4 454 B6R0.3 CCC(Br)C(=O)Br 241269 [1,1,0,0,0,0|1,0,1]=4 455 B6R0.3 CCC(Br)C(=O)O 242857 [1,1,0,0,0,0|1,0,1]=4 456 B6R0.3 CCC(C)C(=O)Cl 102938 [1,1,0,0,0,0|1,0,1]=4 457 B6R0.3 CCC(C)C(=O)O 155900 [1,1,0,0,0,0|1,0,1]=4 458 B6R0.3 CCC(C)C(C)O 103328 [1,1,0,0,0,0|0,0,1]=3 459 B6R0.3 CCC(C)C(N)=O 102996 [1,1,0,0,0,0|1,0,1]=4 460 B6R0.3 CCC(N)C(=O)O M01290 [1,1,0,0,0,0|1,0,1]=4 461 B6R0.3 CCC(O)C(C)C 240664 [1,1,0,0,0,0|0,0,1]=3 462 B6R0.3 CC[C@@H](N)C(=O)O 044880 [1,1,0,0,0,0|1,0,1]=4 463 B6R0.3 CC[C@H](N)C(=O)O 024718 [1,1,0,0,0,0|1,0,1]=4 464 B6R0.4 C=C(C)CNCC 098963 [1,1,0,0,0,0|0,0,1]=3 465 B6R0.4 C=CCCC(C)=O 358446 [1,1,0,0,0,0|0,0,2]=4 466 B6R0.4 CC(=O)CCCCl 326218 [1,1,0,0,0,0|0,0,1]=3 467 B6R0.4 CC(=O)CCCO 093373 [1,1,0,0,0,0|0,0,1]=3 468 B6R0.4 CC(=O)NCCN 226270 [1,1,0,0,0,0|1,0,1]=4 469 B6R0.4 CC(=O)NCCO 094790 [1,1,0,0,0,0|1,0,1]=4 470 B6R0.4 CC(=O)NCCS 106473 [1,1,0,0,0,0|1,0,1]=4 471 B6R0.4 CC(=O)OCCBr 024963 [1,1,0,0,0,0|1,0,1]=4 472 B6R0.4 CC(=O)OCCO 046708 [1,1,0,0,0,0|1,0,1]=4 473 B6R0.4 CC(Br)CCCBr 001096 [1,1,0,0,0,0|1,0,0]=3 474 B6R0.4 CC(C)NCCO 069257 [1,1,0,0,0,0|1,0,1]=4 475 B6R0.4 CC(C)OCCO 150900 [1,1,0,0,0,0|1,0,1]=4 476 B6R0.4 CC(O)CCCO 386330 [1,1,0,0,0,0|0,0,1]=3 477 B6R0.4 CCC#CC(C)O 105445 [1,1,0,0,0,0|0,0,2]=4 478 B6R0.4 CCCCC(=O)Cl 099590 [1,1,0,0,0,0|1,0,1]=4 479 B6R0.4 CCCCC(=O)O 066625 [1,1,0,0,0,0|1,0,1]=4 480 B6R0.4 CCCCC(C)=O 098350 [1,1,0,0,0,0|0,0,1]=3 481 B6R0.4 CCCCC(C)N 214315 [1,1,0,0,0,0|1,0,0]=3 482 B6R0.4 CCCCC(N)=O 176500 [1,1,0,0,0,0|1,0,1]=4 483 B6R0.4 CCCCN(C)C 115800 [1,1,0,0,0,0|1,0,1]=4 484 B6R0.4 CCCC[C@@H](C)O 036116 [1,1,0,0,0,0|0,0,1]=3 485 B6R0.4 CCCNC(C)=O 099232 [1,1,0,0,0,0|0,0,1]=3 486 B6R0.4 CCCOC(C)=O 104128 [1,1,0,0,0,0|0,0,1]=3 487 B6R0.4 CCOCC(=O)O 461062 [1,1,0,0,0,0|1,0,1]=4 488 B6R0.4 CCSCC(=O)O 001760 [1,1,0,0,0,0|1,0,1]=4 489 B6R0.4 CN(C)CCCBr 079586 [1,1,0,0,0,0|1,0,1]=4 490 B6R0.4 CN(C)CCCCl 240358 [1,1,0,0,0,0|1,0,1]=4 491 B6R0.4 CN(C)CCCN 094726 [1,1,0,0,0,0|1,0,1]=4 492 B6R0.4 CN(C)CCCO 242665 [1,1,0,0,0,0|1,0,1]=4 493 B6R0.4 CNCCC(C)C 321590 [1,1,0,0,0,0|0,0,1]=3 494 B6R0.4 CNCCN(C)C 236768 [1,1,0,0,0,0|1,0,1]=4 495 B6R0.4 COCCC(=O)Cl 014676 [1,1,0,0,0,0|1,0,1]=4 496 B6R0.4 COCCC(=O)O 091199 [1,1,0,0,0,0|1,0,1]=4 497 B6R0.4 COCCC(N)=O 091205 [1,1,0,0,0,0|1,0,1]=4 498 B6R0.4 CSCCC(=O)O 013666 [1,1,0,0,0,0|1,0,1]=4 499 B6R0.4 NCCCC(=O)O 005047 [1,1,0,0,0,0|1,0,1]=4 500 B6R0.4 O=C(Cl)CCCBr 001349 [1,1,0,0,0,0|1,0,1]=4 501 B6R0.4 O=C(Cl)CCCCl 099540 [1,1,0,0,0,0|1,0,1]=4 502 B6R0.4 O=C(O)CCCBr 043390 [1,1,0,0,0,0|1,0,1]=4 503 B6R0.5 CC(C)(Br)CCBr 105278 [1,1,0,0,0,0|1,0,1]=4 504 B6R0.5 CC(C)(C)CCBr 240396 [1,1,0,0,0,0|1,0,1]=4 505 B6R0.5 CC(C)(C)CCI 104243 [1,1,0,0,0,0|1,0,1]=4 506 B6R0.5 CC(C)(C)CCO 092664 [1,1,0,0,0,0|1,0,1]=4 507 B6R0.5 CC(C)(Cl)CCCl 106056 [1,1,0,0,0,0|1,0,1]=4 508 B6R0.5 CC(C)(O)CCO 099109 [1,1,0,0,0,0|1,0,1]=4 509 B6R0.5 CCCC(C)(C)O 356177 [1,1,0,0,0,0|0,0,1]=3 510 B6R0.5 CCCP(=O)(O)O 102644 [1,1,0,0,0,0|2,0,0]=4 511 B6R0.5 CCCS(=O)(=O)Cl 094413 [1,1,0,0,0,0|2,0,0]=4 512 B6R0.5 CCOS(C)(=O)=O 001758 [1,1,0,0,0,0|2,0,0]=4 513 B6R0.5 CNCC(C)(C)O 323417 [1,1,0,0,0,0|1,0,1]=4 514 B6R0.5 COCC(C)(C)N 044656 [1,1,0,0,0,0|1,0,1]=4 515 B6R0.5 COCC(C)(C)O 304271 [1,1,0,0,0,0|1,0,1]=4 516 B6R0.5 CS(=O)(=O)CCN 035902 [1,1,0,0,0,0|2,0,0]=4 517 B6R0.5 CS(=O)(=O)CCO 002961 [1,1,0,0,0,0|2,0,0]=4 518 B6R0.6 BrCCCCCBr 001044 [1,1,0,0,0,0|1,0,1]=4 519 B6R0.6 C#CCCCCC 144400 [1,1,0,0,0,0|1,0,1]=4 520 B6R0.6 C#CCCCCCl 009091 [1,1,0,0,0,0|1,0,1]=4 521 B6R0.6 C#CCCCCO 145808 [1,1,0,0,0,0|1,0,1]=4 522 B6R0.6 C=CCCCCBr 002415 [1,1,0,0,0,0|1,0,0]=3 523 B6R0.6 C=CCCCCBr 013446 [1,1,0,0,0,0|1,0,0]=3 524 B6R0.6 C=CCCCCCl 024635 [1,1,0,0,0,0|1,0,0]=3 525 B6R0.6 C=CCCCCI 103321 [1,1,0,0,0,0|1,0,0]=3 526 B6R0.6 C=CCCCCO 078461 [1,1,0,0,0,0|1,0,0]=3 527 B6R0.6 C=CCOCCO 099544 [1,1,0,0,0,0|2,0,0]=4 528 B6R0.6 C=COCCCC 106580 [1,1,0,0,0,0|1,0,0]=3 529 B6R0.6 CCCCCC#N 002444 [1,1,0,0,0,0|1,0,1]=4 530 B6R0.6 CCCCCC=O 094968 [1,1,0,0,0,0|0,0,0]=2 531 B6R0.6 CCCCCCBr 098897 [1,1,0,0,0,0|1,0,1]=4 532 B6R0.6 CCCCCCC 044743 [1,1,0,0,0,0|1,0,1]=4 533 B6R0.6 CCCCCCC 099896 [1,1,0,0,0,0|1,0,1]=4 534 B6R0.6 CCCCCCC 107019 [1,1,0,0,0,0|1,0,1]=4 535 B6R0.6 CCCCCCC 995188 [1,1,0,0,0,0|1,0,1]=4 536 B6R0.6 CCCCCCN 094631 [1,1,0,0,0,0|1,0,1]=4 537 B6R0.6 CCCCCCO 349294 [1,1,0,0,0,0|0,0,2]=4 538 B6R0.6 CCCCCCS 145400 [1,1,0,0,0,0|0,1,1]=4 539 B6R0.6 CCCCCNC 056875 [1,1,0,0,0,0|1,0,1]=4 540 B6R0.6 CCCCN=C=O 102722 [1,1,0,0,0,0|0,0,1]=3 541 B6R0.6 CCCCN=C=S 008752 [1,1,0,0,0,0|0,1,1]=4 542 B6R0.6 CCCCNC=O 103559 [1,1,0,0,0,0|0,0,0]=2 543 B6R0.6 CCCCNCC 097790 [1,1,0,0,0,0|1,0,1]=4 544 B6R0.6 CCCNCCC 102049 [1,1,0,0,0,0|1,0,1]=4 545 B6R0.6 CCCNCCN 050965 [1,1,0,0,0,0|1,0,1]=4 546 B6R0.6 CCCNCCO 069279 [1,1,0,0,0,0|0,0,2]=4 547 B6R0.6 CCCOCCN 038577 [1,1,0,0,0,0|1,0,1]=4 548 B6R0.6 CCC\C=C\C=O 098868 [1,1,0,0,0,0|0,0,1]=3 549 B6R0.6 CCNCCC#N 013570 [1,1,0,0,0,0|1,0,1]=4 550 B6R0.6 CCNCCCN 544204 [1,1,0,0,0,0|1,0,1]=4 551 B6R0.6 CCNCCCO 387141 [1,1,0,0,0,0|0,0,2]=4 552 B6R0.6 CCNCCNC 024572 [1,1,0,0,0,0|2,0,0]=4 553 B6R0.6 CCOCCC#N 208601 [1,1,0,0,0,0|1,0,1]=4 554 B6R0.6 CCOCCCN 097753 [1,1,0,0,0,0|1,0,1]=4 555 B6R0.6 CNCCCCO 239842 [1,1,0,0,0,0|0,0,2]=4 556 B6R0.6 CNCCCNC 236622 [1,1,0,0,0,0|2,0,0]=4 557 B6R0.6 CNCCCOC 309894 [1,1,0,0,0,0|2,0,0]=4 558 B6R0.6 COCCCCBr 079657 [1,1,0,0,0,0|1,0,1]=4 559 B6R0.6 COCCCCO 236682 [1,1,0,0,0,0|0,0,2]=4 560 B6R0.6 COCCN=C=O 044433 [1,1,0,0,0,0|1,0,1]=4 561 B6R0.6 CSCCCCO 035889 [1,1,0,0,0,0|0,0,2]=4 562 B6R0.6 C\C=C\CCCO 433438 [1,1,0,0,0,0|1,0,1]=4 563 B6R0.6 ClCCCCCBr 002448 [1,1,0,0,0,0|1,0,1]=4 564 B6R0.6 ClCCCCCCl 101915 [1,1,0,0,0,0|1,0,1]=4 565 B6R0.6 ClCCCCCI 098274 [1,1,0,0,0,0|1,0,1]=4 566 B6R0.6 FCCCCCBr 218989 [1,1,0,0,0,0|1,0,1]=4 567 B6R0.6 ICCCCCI 239847 [1,1,0,0,0,0|1,0,1]=4 568 B6R0.6 N#CCCCCBr 001007 [1,1,0,0,0,0|1,0,1]=4 569 B6R0.6 N#CCCCCCl 024253 [1,1,0,0,0,0|1,0,1]=4 570 B6R0.6 NCCCCCN 208616 [1,1,0,0,0,0|1,0,1]=4 571 B6R0.6 NCCCCCO 463575 [1,1,0,0,0,0|0,0,2]=4 572 B6R0.6 O=C=NCCCCl 013917 [1,1,0,0,0,0|1,0,1]=4 573 B6R0.6 O=CCCCCCl 238851 [1,1,0,0,0,0|0,0,0]=2 574 B6R0.6 OCCCCCBr 079429 [1,1,0,0,0,0|0,0,2]=4 575 B6R0.6 OCCCCCCl 008844 [1,1,0,0,0,0|0,0,2]=4 576 B6R0.6 OCCCCCO 240419 [1,1,0,0,0,0|0,0,2]=4 577 B6R0.8 C#CC(C)(O)CC 506763 [1,1,0,0,0,0|1,0,1]=4 578 B6R0.8 O=CC(Br)(Br)CBr 239010 [1,1,0,0,0,0|2,0,0]=4 579 B6R0.9 CCC(C=O)CC 245909 [1,1,0,0,0,0|0,0,0]=2 580 B6R0.9 CCC(CC)CO 093975 [1,1,0,0,0,0|0,0,2]=4 581 B6R0.9 CCC(CC)NN 047022 [1,1,0,0,0,0|2,0,0]=4 582 B6R0.9 CCC(CN)OC 041816 [1,1,0,0,0,0|1,0,1]=4 583 B6R0.9 CCN(C=O)CC 049814 [1,1,0,0,0,0|1,0,0]=3 584 B6R0.9 COC(C=O)OC 105790 [1,1,0,0,0,0|1,0,0]=3 585 B8R0.2 CCC(C)C(N)C(=O)O 390253 [0,2,0,0,0,0|1,0,0]=3 586 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M03002 [0,2,0,0,0,0|1,0,0]=3 587 B8R0.19 COC(=O)CN(C)C=O 215118 [0,2,0,0,0,0|1,0,1]=4 588 B8R0.23 CC(=O)CC(C)C(=O)O 066644 [0,2,0,0,0,0|0,0,1]=3 589 B8R0.23 CC(=O)N[C@@H](C)C(=O)O M03026 [0,2,0,0,0,0|1,0,1]=4 590 B8R0.23 CC(=O)OC(C)C(=O)O 104166 [0,2,0,0,0,0|1,0,1]=4 591 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 036652 [0,2,0,0,0,0|1,0,1]=4 592 B8R0.23 CC(C)CC(N)C(=O)O 080309 [0,2,0,0,0,0|1,0,0]=3 593 B8R0.23 CC(C)CC(N)C(=O)O 235900 [0,2,0,0,0,0|1,0,0]=3 594 B8R0.23 CC(C)CC(O)C(=O)O 320241 [0,2,0,0,0,0|1,0,0]=3 595 B8R0.23 CC(C)C[C@@H](N)C(=O)O 043443 [0,2,0,0,0,0|1,0,0]=3 596 B8R0.23 CC(C)C[C@H](N)C(=O)O 102086 [0,2,0,0,0,0|1,0,0]=3 597 B8R0.23 CC(C)C[C@H](N)C(=O)O M03060 [0,2,0,0,0,0|1,0,0]=3 598 B8R0.23 CC(C)C[C@H](N)C(N)=O 224383 [0,2,0,0,0,0|1,0,0]=3 599 B8R0.23 CC(C)C[C@H](O)C(=O)O 233788 [0,2,0,0,0,0|1,0,0]=3 600 B8R0.23 CS(=O)C[C@H](N)C(=O)O 226042 [0,2,0,0,0,0|2,0,0]=4 601 B8R0.34 C#CC(C)(O)CC(C)C 243201 [0,2,0,0,0,0|1,0,1]=4 602 B8R0.1 C(=O)OCC(C)OC=O 341846 [0,2,0,0,0,0|1,0,1]=4 603 B8R0.3 CCCC(Br)C(=O)OC 099965 [0,2,0,0,0,0|1,0,0]=3 604 B8R0.3 CCCC(C)C(=O)OC 102877 [0,2,0,0,0,0|0,0,0]=2 605 B8R0.3 COC(=O)C(Br)CCBr 044197 [0,2,0,0,0,0|2,0,0]=4 606 B8R0.3 O=CC[C@H](O)[C@H](O)CO 076452 [0,2,0,0,0,0|2,0,0]=4 607 B8R0.6 C=CC(O)CCCCC 162500 [0,2,0,0,0,0|2,0,0]=4 608 B8R0.8 CCCCC(Br)C(=O)O 004238 [0,2,0,0,0,0|1,0,0]=3 609 B8R0.8 CCCCC(C)C(=O)O 038355 [0,2,0,0,0,0|0,0,0]=2 610 B8R0.8 CCCCC(N)C(=O)O 045400 [0,2,0,0,0,0|1,0,0]=3 611 B8R0.8 CCCCC(O)C(=O)O 013596 [0,2,0,0,0,0|1,0,0]=3 612 B8R0.8 CCCC[C@@H](N)C(=O)O 236958 [0,2,0,0,0,0|1,0,0]=3 613 B8R0.8 CCCC[C@H](N)C(=O)O M03242 [0,2,0,0,0,0|1,0,0]=3 614 B8R0.8 CSCCC(N)C(=O)O 209039 [0,2,0,0,0,0|1,0,0]=3 615 B8R0.8 CSCC[C@H](N)C(=O)O M02939 [0,2,0,0,0,0|1,0,0]=3 616 B8R0.8 CSCC[C@H](N)C(=O)O M02945 [0,2,0,0,0,0|1,0,0]=3 617 B8R0.8 NCCCC(N)C(=O)O 364183 [0,2,0,0,0,0|1,0,0]=3 618 B8R0.11 CCCCC(C=O)CC 106312 [0,2,0,0,0,0|0,0,0]=2 619 B8R0.11 CCCCC(CC)CBr 023235 [0,2,0,0,0,0|1,0,1]=4 620 B8R0.11 CCCCC(CC)CN 099016 [0,2,0,0,0,0|1,0,1]=4 621 B8R0.11 CCCCC(CC)CO 240935 [0,2,0,0,0,0|0,0,2]=4 622 B8R0.11 CCC\C=C(\C=O)CC 069958 [0,2,0,0,0,0|0,0,1]=3 623 B8R0.25 CC(C)(CO)CCCN 103800 [0,2,0,0,0,0|0,0,2]=4 624 B8R0.12 C=CCC(C)(C)C(=O)O 066645 [0,2,0,0,0,0|0,0,2]=4 625 B8R0.14 CCCC(C)S(=O)(=O)Cl 021390 [0,2,0,0,0,0|1,0,0]=3 626 B8R0.22 C=CC(OCC)OCC 094518 [0,2,0,0,0,0|2,0,0]=4 627 B8R0.31 CCCC(C)(CO)CO 242643 [0,2,0,0,0,0|0,0,2]=4 628 B6R1.2 BrC1CCCC1 021866 [1,0,0,1,0,0|1,0,0]=3 629 B6R1.2 BrC1CCNC1 211447 [1,0,0,1,0,0|2,0,0]=4 630 B6R1.2 CC1=CCCC1 103763 [1,0,0,1,0,0|0,0,1]=3 631 B6R1.2 CC1CCCC1 101560 [1,0,0,1,0,0|0,0,1]=3 632 B6R1.2 CC1CCCO1 094054 [1,0,0,1,0,0|0,0,1]=3 633 B6R1.2 CN1CCCC1 046845 [1,0,0,1,0,0|1,0,1]=4 634 B6R1.2 ClC1CCCC1 098808 [1,0,0,1,0,0|1,0,0]=3 635 B6R1.2 F[C@@H]1CCNC1 013156 [1,0,0,1,0,0|2,0,0]=4 636 B6R1.2 F[C@H]1CCNC1 013157 [1,0,0,1,0,0|2,0,0]=4 637 B6R1.2 IC1CCCC1 097746 [1,0,0,1,0,0|1,0,0]=3 638 B6R1.2 NC1CCCC1 049405 [1,0,0,1,0,0|1,0,0]=3 639 B6R1.2 NC1CCNC1 024526 [1,0,0,1,0,0|2,0,0]=4 640 B6R1.2 NC1CCOC1 208592 [1,0,0,1,0,0|2,0,0]=4 641 B6R1.2 O=C1CCCC1 044205 [1,0,0,1,0,0|0,0,1]=3 642 B6R1.2 O=C1CCCN1 095374 [1,0,0,1,0,0|1,0,1]=4 643 B6R1.2 O=C1CCCN1 098215 [1,0,0,1,0,0|1,0,1]=4 644 B6R1.2 O=C1CCNC1 078709 [1,0,0,1,0,0|1,0,1]=4 645 B6R1.2 O=C1CCOC1 076836 [1,0,0,1,0,0|1,0,1]=4 646 B6R1.2 O=C1CCSC1 214765 [1,0,0,1,0,0|1,0,1]=4 647 B6R1.2 O=S1CCCC1 001093 [1,0,0,1,0,0|1,0,0]=3 648 B6R1.2 OC1CCCC1 044840 [1,0,0,1,0,0|0,0,1]=3 649 B6R1.2 OC1CCNC1 011341 [1,0,0,1,0,0|1,0,1]=4 650 B6R1.2 OC1CCOC1 005327 [1,0,0,1,0,0|1,0,1]=4 651 B6R1.2 O[C@@H]1CCNC1 076549 [1,0,0,1,0,0|1,0,1]=4 652 B6R1.2 O[C@@H]1CCOC1 093765 [1,0,0,1,0,0|1,0,1]=4 653 B6R1.2 O[C@H]1CCNC1 011760 [1,0,0,1,0,0|1,0,1]=4 654 B6R1.2 O[C@H]1CCNC1 093058 [1,0,0,1,0,0|1,0,1]=4 655 B6R1.2 O[C@H]1CCOC1 078070 [1,0,0,1,0,0|1,0,1]=4 656 B6R1.2 SC1CCCC1 075248 [1,0,0,1,0,0|0,1,0]=3 657 B6R1.3 CNCC1CC1 065548 [1,0,0,1,0,0|1,0,1]=4 658 B6R1.10 CC1(N)CCC1 041889 [1,0,0,1,0,0|1,0,0]=3 659 B6R1.11 CC(=O)C1CC1 005112 [1,0,0,1,0,0|0,0,1]=3 660 B6R1.11 CC(N)C1CC1 095360 [1,0,0,1,0,0|1,0,0]=3 661 B6R1.11 CC(O)C1CC1 354573 [1,0,0,1,0,0|0,0,1]=3 662 B6R1.11 NC(=O)C1CC1 079247 [1,0,0,1,0,0|1,0,1]=4 663 B6R1.11 O=C(Cl)C1CC1 066721 [1,0,0,1,0,0|1,0,1]=4 664 B6R1.11 O=C(O)C1CC1 009113 [1,0,0,1,0,0|1,0,1]=4 665 B6R1.11 O=S([O-])C1CC1 024941 [1,0,0,1,0,0|2,0,0]=4 666 B6R1.1 C1=CCCCC1 094563 [1,0,0,1,0,0|1,0,0]=3 667 B6R1.1 C1=COCCC1 130700 [1,0,0,1,0,0|0,0,2]=4 668 B6R1.1 C1=NCCCN1 099043 [1,0,0,1,0,0|2,0,0]=4 669 B6R1.1 C1CCCCC1 046756 [1,0,0,1,0,0|1,0,1]=4 670 B6R1.1 C1CCCCC1 102944 [1,0,0,1,0,0|1,0,1]=4 671 B6R1.1 C1CCOCC1 005006 [1,0,0,1,0,0|0,0,2]=4 672 B6R1.6 BrCC1CCC1 067868 [1,0,0,1,0,0|1,0,1]=4 673 B6R1.6 ICC1CCC1 099276 [1,0,0,1,0,0|1,0,1]=4 674 B6R1.6 N#CC1CCC1 003364 [1,0,0,1,0,0|1,0,1]=4 675 B6R1.6 OCC1CCC1 009111 [1,0,0,1,0,0|0,0,2]=4 676 B8R1.4 CC1CCCC(C)N1 092293 [0,1,0,1,0,0|1,0,1]=4 677 B8R1.4 CC1CNCC(C)C1 214739 [0,1,0,1,0,0|1,0,1]=4 678 B8R1.4 C[C@H]1CCC[C@@H](C)N1 102064 [0,1,0,1,0,0|1,0,1]=4 679 B8R1.4 NC1=CC(=O)CCC1 011075 [0,1,0,1,0,0|1,0,1]=4 680 B8R1.4 O=C1CCCC(=O)C1 078597 [0,1,0,1,0,0|1,0,1]=4 681 B8R1.4 O=C1CCCC(=O)N1 446406 [0,1,0,1,0,0|1,0,1]=4 682 B8R1.4 O=C1CCCC(=O)O1 044731 [0,1,0,1,0,0|1,0,1]=4 683 B8R1.2 BrCC1CCCCC1 044195 [0,1,0,1,0,0|1,0,1]=4 684 B8R1.2 BrCC1CCCCO1 067845 [0,1,0,1,0,0|1,0,1]=4 685 B8R1.2 BrCC1CCOCC1 037029 [0,1,0,1,0,0|1,0,1]=4 686 B8R1.2 C#CC1CCCCC1 237953 [0,1,0,1,0,0|1,0,1]=4 687 B8R1.2 CC=C1CCCCC1 105541 [0,1,0,1,0,0|1,0,1]=4 688 B8R1.2 CCC1CCCCN1 238822 [0,1,0,1,0,0|1,0,1]=4 689 B8R1.2 CNC1CCCCC1 221640 [0,1,0,1,0,0|1,0,1]=4 690 B8R1.2 CNC1CCOCC1 016046 [0,1,0,1,0,0|2,0,0]=4 691 B8R1.2 COC1CCNCC1 029227 [0,1,0,1,0,0|2,0,0]=4 692 B8R1.2 COC1CCNCC1 046103 [0,1,0,1,0,0|2,0,0]=4 693 B8R1.2 N#CC1CCCCC1 243054 [0,1,0,1,0,0|1,0,1]=4 694 B8R1.2 N#CC1CCCNC1 061532 [0,1,0,1,0,0|1,0,1]=4 695 B8R1.2 N#CC1CCNCC1 024547 [0,1,0,1,0,0|1,0,1]=4 696 B8R1.2 N#CC1CCOCC1 044654 [0,1,0,1,0,0|1,0,1]=4 697 B8R1.2 NCC1CCCCC1 065546 [0,1,0,1,0,0|1,0,1]=4 698 B8R1.2 NCC1CCCCN1 208655 [0,1,0,1,0,0|1,0,1]=4 699 B8R1.2 NCC1CCCNC1 092253 [0,1,0,1,0,0|1,0,1]=4 700 B8R1.2 NCC1CCNCC1 011323 [0,1,0,1,0,0|1,0,1]=4 701 B8R1.2 NCC1CCOCC1 033055 [0,1,0,1,0,0|1,0,1]=4 702 B8R1.2 NNC1CCCCC1 044302 [0,1,0,1,0,0|2,0,0]=4 703 B8R1.2 NOC1CCCCO1 076716 [0,1,0,1,0,0|2,0,0]=4 704 B8R1.2 O=CC1=CCCCC1 235736 [0,1,0,1,0,0|0,0,1]=3 705 B8R1.2 O=CC1CCCCC1 050618 [0,1,0,1,0,0|0,0,0]=2 706 B8R1.2 O=CC1CCOCC1 065305 [0,1,0,1,0,0|0,0,0]=2 707 B8R1.2 O=CN1CCCCC1 208647 [0,1,0,1,0,0|1,0,0]=3 708 B8R1.2 O=CN1CCNCC1 223849 [0,1,0,1,0,0|1,0,0]=3 709 B8R1.2 O=CN1CCOCC1 078917 [0,1,0,1,0,0|1,0,0]=3 710 B8R1.2 OCC1CCCCC1 024256 [0,1,0,1,0,0|0,0,2]=4 711 B8R1.2 OCC1CCCCN1 078983 [0,1,0,1,0,0|0,0,2]=4 712 B8R1.2 OCC1CCCCO1 067745 [0,1,0,1,0,0|0,0,2]=4 713 B8R1.2 OCC1CCCNC1 036329 [0,1,0,1,0,0|0,0,2]=4 714 B8R1.2 OCC1CCNCC1 067749 [0,1,0,1,0,0|0,0,2]=4 715 B8R1.2 OCC1CCOCC1 047969 [0,1,0,1,0,0|0,0,2]=4 716 B8R1.2 OC[C@@H]1CCCCN1 230468 [0,1,0,1,0,0|0,0,2]=4 717 B8R1.2 OC[C@H]1CCCCN1 230469 [0,1,0,1,0,0|0,0,2]=4 718 B8R1.2 [C-]#[N+]C1CCCCC1 021021 [0,1,0,1,0,0|2,0,0]=4 719 B8R1.3 CC1CCC(N)CC1 235459 [0,1,0,1,0,0|1,0,1]=4 720 B8R1.3 CC1CCC(O)CC1 221545 [0,1,0,1,0,0|1,0,1]=4 721 B8R1.3 C[C@H]1CC[C@H](N)CC1 040157 [0,1,0,1,0,0|1,0,1]=4 722 B8R1.3 C[C@H]1CC[C@H](O)CC1 103562 [0,1,0,1,0,0|1,0,1]=4 723 B8R1.3 O[C@H]1C=C[C@H](O)CC1 242022 [0,1,0,1,0,0|2,0,0]=4 724 B8R1.5 CC1CCCCC1=O 463405 [0,1,0,1,0,0|0,0,0]=2 725 B8R1.5 CC1CCCCC1N 222026 [0,1,0,1,0,0|1,0,1]=4 726 B8R1.5 CC1CCCCC1O 037382 [0,1,0,1,0,0|0,0,2]=4 727 B8R1.5 CN1CCCCC1=O 240152 [0,1,0,1,0,0|1,0,0]=3 728 B8R1.5 NC1CCCNC1=O 075567 [0,1,0,1,0,0|1,0,0]=3 729 B8R1.5 O=C1CCCCC1=O 123100 [0,1,0,1,0,0|1,0,1]=4 730 B8R1.5 O=C1CCCCC1Cl 235014 [0,1,0,1,0,0|1,0,0]=3 731 B8R1.50 CC1C(=O)CCC1=O 079158 [0,1,0,1,0,0|0,0,1]=3 732 B8R1.50 CC1CCC(=O)C1=O 319433 [0,1,0,1,0,0|0,0,1]=3 733 B8R1.50 CN1CCC(Br)C1=O 067528 [0,1,0,1,0,0|1,0,0]=3 734 B8R1.50 CN1CCC(N)C1=O 048205 [0,1,0,1,0,0|1,0,0]=3 735 B8R1.50 CN1CCN(C)C1=O 093350 [0,1,0,1,0,0|1,0,0]=3 736 B8R1.50 CN1CC[N+](C)=C1Cl 009079 [0,1,0,1,0,0|2,0,0]=4 737 B8R1.50 CN1CC[N+](C)=C1Cl 038206 [0,1,0,1,0,0|2,0,0]=4 738 B8R1.50 CN1CC[N+](C)=C1F 038210 [0,1,0,1,0,0|2,0,0]=4 739 B8R1.52 NC1(CO)CCCC1 234227 [0,1,0,1,0,0|0,0,2]=4 740 B8R1.7 NC(=O)C1CCCC1 440626 [0,1,0,1,0,0|0,0,0]=2 741 B8R1.7 NC(=O)[C@@H]1CCCN1 011847 [0,1,0,1,0,0|1,0,0]=3 742 B8R1.7 NC(=O)[C@@H]1CCCN1 240702 [0,1,0,1,0,0|1,0,0]=3 743 B8R1.7 NC(=O)[C@H]1CCCN1 011848 [0,1,0,1,0,0|1,0,0]=3 744 B8R1.7 NC(=O)[C@H]1CCCN1 M02958 [0,1,0,1,0,0|1,0,0]=3 745 B8R1.7 O=C(Cl)C1CCCC1 050562 [0,1,0,1,0,0|0,0,0]=2 746 B8R1.7 O=C(O)C1CC=CC1 011660 [0,1,0,1,0,0|0,0,2]=4 747 B8R1.7 O=C(O)C1CCCC1 094575 [0,1,0,1,0,0|0,0,0]=2 748 B8R1.7 O=C(O)C1CCCN1 M02942 [0,1,0,1,0,0|1,0,0]=3 749 B8R1.7 O=C(O)C1CCCO1 225736 [0,1,0,1,0,0|1,0,0]=3 750 B8R1.7 O=C(O)C1CCNC1 093908 [0,1,0,1,0,0|1,0,0]=3 751 B8R1.7 O=C(O)C1CCOC1 034484 [0,1,0,1,0,0|1,0,0]=3 752 B8R1.7 O=C(O)C1NCCS1 005324 [0,1,0,1,0,0|2,0,0]=4 753 B8R1.7 O=C(O)[C@@H]1CCCN1 M02947 [0,1,0,1,0,0|1,0,0]=3 754 B8R1.7 O=C(O)[C@@H]1CCCO1 093764 [0,1,0,1,0,0|1,0,0]=3 755 B8R1.7 O=C(O)[C@@H]1CCNC1 093911 [0,1,0,1,0,0|1,0,0]=3 756 B8R1.7 O=C(O)[C@@H]1CSCN1 036413 [0,1,0,1,0,0|2,0,0]=4 757 B8R1.7 O=C(O)[C@H]1CCCN1 011849 [0,1,0,1,0,0|1,0,0]=3 758 B8R1.7 O=C(O)[C@H]1CSCN1 226021 [0,1,0,1,0,0|2,0,0]=4 759 B8R1.7 OB(O)C1CCCC1 011025 [0,1,0,1,0,0|1,0,1]=4 760 B8R1.7 S=C([S-])N1CCCC1 240903 [0,1,0,1,0,0|1,1,0]=4 761 B8R1.19 CC1(C)CCOC1=O 432330 [0,1,0,1,0,0|1,0,0]=3 762 B8R1.23 O=C1CC(C(=O)O)C1 066492 [0,1,0,1,0,0|1,0,1]=4 763 B8R1.54 N[C@@H](C(=O)O)C1CC1 332550 [0,1,0,1,0,0|1,0,0]=3 764 B8R1.54 N[C@H](C(=O)O)C1CC1 040025 [0,1,0,1,0,0|1,0,0]=3 765 B8R1.78 CC1(C(=O)O)COC1 042959 [0,1,0,1,0,0|1,0,0]=3 766 B8R1.78 NC1(C(=O)O)CCC1 066472 [0,1,0,1,0,0|1,0,0]=3 767 B8R1.78 O=C(O)C1(O)CCC1 066501 [0,1,0,1,0,0|1,0,0]=3 768 B8R1.8 C#CCC1CCCC1 099434 [0,1,0,1,0,0|1,0,1]=4 769 B8R1.8 NCCC1CCCC1 041854 [0,1,0,1,0,0|1,0,1]=4 770 B8R1.8 O=C=NC1CCCC1 047100 [0,1,0,1,0,0|0,0,1]=3 771 B8R1.8 O=CNC1CCCC1 103565 [0,1,0,1,0,0|0,0,0]=2 772 B8R1.8 OCCC1CCCC1 123900 [0,1,0,1,0,0|0,0,2]=4 773 B8R1.8 S=C=NC1CCCC1 002537 [0,1,0,1,0,0|0,1,1]=4 774 B8R1.11 C=CN1CCCC1=O 235700 [0,1,0,1,0,0|1,0,1]=4 775 B8R1.11 CN1CCCC1CN 043819 [0,1,0,1,0,0|1,0,1]=4 776 B8R1.11 CN1CCC[C@@H]1CO 078678 [0,1,0,1,0,0|0,0,2]=4 777 B8R1.11 CN1CCC[C@H]1CO 208659 [0,1,0,1,0,0|0,0,2]=4 778 B8R1.72 CC1(Cl)CCCCC1 067555 [0,1,0,1,0,0|1,0,1]=4 779 B8R1.72 CC1(O)CCCCC1 099112 [0,1,0,1,0,0|1,0,1]=4 780 B8R2.34 C1=CC2CCC1C2 236981 [0,0,0,2,0,0|1,0,0]=3