0 B7R0.1 BrCC\C=C\CCBr RT0177 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.1 C#CCCCCCC LQ1243 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.1 C#CCCCCCO RT14015 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.1 C=CCSSCCC LT3401 [0,0,0,0,0,0|2,1,1]=4 4 B7R0.1 CCCC#CCCC JZ1797 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.1 CCCCC#CCO HL0563 [0,0,0,0,0,0|1,0,1]=2 6 B7R0.1 CCCCCCC#N LQ1245 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.1 CCCCCCCC XJ0405 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.1 CCCCCCCCl LQ1244 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.1 CCCCCCCN XJ0408 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.1 CCCCCCCS HL0937 [0,0,0,0,0,0|1,1,0]=2 11 B7R0.1 CCCCCC[Mg]Cl LQ5137 [0,0,0,0,0,0|3,0,0]=3 12 B7R0.1 CCCCCN=C=O JZ2397 [0,0,0,0,0,0|2,0,2]=4 13 B7R0.1 CCCCCNCC JZ5218 [0,0,0,0,0,0|3,0,0]=3 14 B7R0.1 CCCCCON=O LQ0831 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.1 CCCCNCCC LQ4205 [0,0,0,0,0,0|2,0,0]=2 16 B7R0.1 CCCCOCCO XJ0413 [0,0,0,0,0,0|0,0,0]=0 17 B7R0.1 CCCCSCC#N XJ6193 [0,0,0,0,0,0|1,1,1]=3 18 B7R0.1 CCCSSCCC LQ1250 [0,0,0,0,0,0|2,1,0]=3 19 B7R0.1 CCC\C=C/CCC LQ3284 [0,0,0,0,0,0|2,0,1]=3 20 B7R0.1 CCC\C=C/CCO JZ4690 [0,0,0,0,0,0|1,0,1]=2 21 B7R0.1 CCNCCNCC XJ0412 [0,0,0,0,0,0|4,0,0]=4 22 B7R0.1 CCOCCCCCl XJ5238 [0,0,0,0,0,0|3,0,0]=3 23 B7R0.1 CCOCCCCO LT2386 [0,0,0,0,0,0|2,0,0]=2 24 B7R0.1 CC\C=C/CCCO XJ3057 [0,0,0,0,0,0|1,0,2]=3 25 B7R0.1 CC\C=C\C=C\CO RT14062 [0,0,0,0,0,0|1,0,3]=4 26 B7R0.1 COCCOCCCl YH05405 [0,0,0,0,0,0|2,0,0]=2 27 B7R0.1 COCCOCCO XJ0414 [0,0,0,0,0,0|1,0,0]=1 28 B7R0.1 C\C=C\CCCCC XJ0407 [0,0,0,0,0,0|2,0,2]=4 29 B7R0.1 ClCCCCCCI XJ5164 [0,0,0,0,0,0|3,0,0]=3 30 B7R0.1 FCCCCCCBr XJ0714 [0,0,0,0,0,0|3,0,0]=3 31 B7R0.1 ICCCCCCI LQ1246 [0,0,0,0,0,0|3,0,0]=3 32 B7R0.1 N#CCCCCCN XJ2152 [0,0,0,0,0,0|3,0,1]=4 33 B7R0.1 NCCCCCCBr RT0122 [0,0,0,0,0,0|3,0,0]=3 34 B7R0.1 NCCCCCCN RT0396 [0,0,0,0,0,0|3,0,0]=3 35 B7R0.1 NCCCNCCBr YH48383 [0,0,0,0,0,0|3,0,0]=3 36 B7R0.1 NCCCNCCN LQ3660 [0,0,0,0,0,0|3,0,0]=3 37 B7R0.1 NCCCNCCO XJ2715 [0,0,0,0,0,0|2,0,0]=2 38 B7R0.1 NCCCNCCS RT17267 [0,0,0,0,0,0|2,1,0]=3 39 B7R0.1 NCCSSCCN LQ0038 [0,0,0,0,0,0|3,1,0]=4 40 B7R0.1 NCCSSCCN LT4716 [0,0,0,0,0,0|3,1,0]=4 41 B7R0.1 OCCCCCCCl LT3732 [0,0,0,0,0,0|2,0,0]=2 42 B7R0.1 OCCCCCCS HL0924 [0,0,0,0,0,0|2,0,0]=2 43 B7R0.1 OCCCNCCCl RT0430 [0,0,0,0,0,0|3,0,0]=3 44 B7R0.1 OCCSSCCO LQ1989 [0,0,0,0,0,0|2,1,0]=3 45 B7R0.1 OCC\C=C\CCO RT0115 [0,0,0,0,0,0|2,0,1]=3 46 B7R0.1 SCCCCCCS JZ4451 [0,0,0,0,0,0|2,1,0]=3 47 B7R0.1 [N-]=[N+]=NCCCCO RT18776 [0,0,0,0,0,0|4,0,0]=4 48 B6R0.6 BrCCNCCBr RT17682 [1,0,0,0,0,0|3,0,0]=4 49 B6R0.6 BrCCOCCBr HL2958 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.6 C#CCCCCC HL0285 [1,0,0,0,0,0|1,0,1]=3 51 B6R0.6 C#CCCCCO LQ1526 [1,0,0,0,0,0|0,0,2]=3 52 B6R0.6 C#CCOCOC LT2103 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.6 C=CCCCCCl LQ1525 [1,0,0,0,0,0|1,0,2]=4 54 B6R0.6 CCCC#CCO XJ1342 [1,0,0,0,0,0|0,0,2]=3 55 B6R0.6 CCCCCC#N HL0286 [1,0,0,0,0,0|1,0,1]=3 56 B6R0.6 CCCCCCCl HL1956 [1,0,0,0,0,0|1,0,0]=2 57 B6R0.6 CCCCCCI JZ4066 [1,0,0,0,0,0|1,0,0]=2 58 B6R0.6 CCCCCCO XJ0385 [1,0,0,0,0,0|0,0,0]=1 59 B6R0.6 CCCCCCS XJ0387 [1,0,0,0,0,0|0,1,0]=2 60 B6R0.6 CCCCCNC LT5645 [1,0,0,0,0,0|2,0,0]=3 61 B6R0.6 CCCCC[Mg]Cl JZ2964 [1,0,0,0,0,0|2,0,0]=3 62 B6R0.6 CCCCN=C=S HL0124 [1,0,0,0,0,0|1,1,1]=4 63 B6R0.6 CCCCOCC HL0289 [1,0,0,0,0,0|0,0,0]=1 64 B6R0.6 CCCCOCCl LT4489 [1,0,0,0,0,0|1,0,0]=2 65 B6R0.6 CCCCSC#N HL0290 [1,0,0,0,0,0|1,1,1]=4 66 B6R0.6 CCCCSCC JZ4067 [1,0,0,0,0,0|0,1,0]=2 67 B6R0.6 CCCNCCC RT1163 [1,0,0,0,0,0|2,0,0]=3 68 B6R0.6 CCCSSCC LT5405 [1,0,0,0,0,0|1,1,0]=3 69 B6R0.6 CCCSSSC JZ1910 [1,0,0,0,0,0|2,1,0]=4 70 B6R0.6 CCC\C=C/CO LQ1528 [1,0,0,0,0,0|0,0,2]=3 71 B6R0.6 CCNCCC#N RT4893 [1,0,0,0,0,0|2,0,1]=4 72 B6R0.6 CCNCCCN HL4191 [1,0,0,0,0,0|2,0,0]=3 73 B6R0.6 CCOCCC#N LQ3792 [1,0,0,0,0,0|1,0,1]=3 74 B6R0.6 CCOCCC#N LT2930 [1,0,0,0,0,0|1,0,1]=3 75 B6R0.6 CCOCCCCl XJ5236 [1,0,0,0,0,0|1,0,0]=2 76 B6R0.6 CCOCCOC LQ2802 [1,0,0,0,0,0|1,0,0]=2 77 B6R0.6 CCSCSCC RT19812 [1,0,0,0,0,0|1,1,0]=3 78 B6R0.6 CCSSSCC JZ2380 [1,0,0,0,0,0|2,1,0]=4 79 B6R0.6 CC\C=C/CCO LT4581 [1,0,0,0,0,0|0,0,2]=3 80 B6R0.6 CC\C=C\CCC HL0123 [1,0,0,0,0,0|1,0,1]=3 81 B6R0.6 CC\C=C\OCC LQ1533 [1,0,0,0,0,0|0,0,2]=3 82 B6R0.6 CNCCCNC XJ0389 [1,0,0,0,0,0|3,0,0]=4 83 B6R0.6 CSCCCSC LQ4459 [1,0,0,0,0,0|3,0,0]=4 84 B6R0.6 C\C=C\CCCO XJ3000 [1,0,0,0,0,0|0,0,2]=3 85 B6R0.6 C\C=C\SCCC YH55419 [1,0,0,0,0,0|2,0,1]=4 86 B6R0.6 ClCCCCCI XJ5888 [1,0,0,0,0,0|2,0,0]=3 87 B6R0.6 ClCCNCCCl LQ1470 [1,0,0,0,0,0|3,0,0]=4 88 B6R0.6 ClCCOCCI YH66175 [1,0,0,0,0,0|2,0,0]=3 89 B6R0.6 ICCCCCI HL0288 [1,0,0,0,0,0|2,0,0]=3 90 B6R0.6 N#CCCCCBr HL2959 [1,0,0,0,0,0|2,0,1]=4 91 B6R0.6 NCCCCCBr RT0436 [1,0,0,0,0,0|2,0,0]=3 92 B6R0.6 NCCCCCN LQ0829 [1,0,0,0,0,0|2,0,0]=3 93 B6R0.6 NCCCCCO HL2296 [1,0,0,0,0,0|1,0,0]=2 94 B6R0.6 NCCNCCN XJ0391 [1,0,0,0,0,0|3,0,0]=4 95 B6R0.6 NCCNCCO JZ0125 [1,0,0,0,0,0|2,0,0]=3 96 B6R0.6 NCCOCCO LQ1534 [1,0,0,0,0,0|1,0,0]=2 97 B6R0.6 O=CCCCCO YH66094 [1,0,0,0,0,0|1,0,1]=3 98 B6R0.6 OCCCCCCl JZ2653 [1,0,0,0,0,0|1,0,0]=2 99 B6R0.6 OCCNCCO LT7673 [1,0,0,0,0,0|2,0,0]=3 100 B6R0.6 OCCOCCCl JZ0962 [1,0,0,0,0,0|1,0,0]=2 101 B6R0.6 OCCSCCO XJ0395 [1,0,0,0,0,0|1,1,0]=3 102 B6R0.6 SCCSCCS JZ2349 [1,0,0,0,0,0|1,2,0]=4 103 B8R0.1 C=CCC(O)CCCC LQ5051 [0,1,0,0,0,0|2,0,1]=4 104 B8R0.1 CCCC(=O)OCSC XJ6296 [0,1,0,0,0,0|2,0,1]=4 105 B8R0.1 CCCCN(C)CCN XJ4506 [0,1,0,0,0,0|2,0,0]=3 106 B8R0.1 CCCOC(=O)CCC XJ0331 [0,1,0,0,0,0|1,0,1]=3 107 B8R0.4 C#CCCCCCCC LQ2434 [0,1,0,0,0,0|2,0,0]=3 108 B8R0.4 C#CCCCCCCO RT0526 [0,1,0,0,0,0|1,0,1]=3 109 B8R0.4 C=CCCCCCCC HL1481 [0,1,0,0,0,0|2,0,0]=3 110 B8R0.4 CCC#CCC#CCO RT14011 [0,1,0,0,0,0|1,0,2]=4 111 B8R0.4 CCCCC#CCCO JZ4975 [0,1,0,0,0,0|1,0,0]=2 112 B8R0.4 CCCCCC#CCO XJ4574 [0,1,0,0,0,0|1,0,1]=3 113 B8R0.4 CCCCCCCC#N HL1482 [0,1,0,0,0,0|2,0,0]=3 114 B8R0.4 CCCCCCCCBr XJ0418 [0,1,0,0,0,0|2,0,0]=3 115 B8R0.4 CCCCCCCCC XJ0421 [0,1,0,0,0,0|2,0,0]=3 116 B8R0.4 CCCCCCCCI LQ1253 [0,1,0,0,0,0|2,0,0]=3 117 B8R0.4 CCCCCCCCN YH24980 [0,1,0,0,0,0|2,0,0]=3 118 B8R0.4 CCCCCCCCS XJ0423 [0,1,0,0,0,0|1,1,0]=3 119 B8R0.4 CCCCCCN=C=S JZ2537 [0,1,0,0,0,0|1,1,1]=4 120 B8R0.4 CCCCCCNCC JZ5362 [0,1,0,0,0,0|2,0,0]=3 121 B8R0.4 CCCCCSCCO JZ5724 [0,1,0,0,0,0|0,1,0]=2 122 B8R0.4 CCCCOCCCC HL1566 [0,1,0,0,0,0|1,0,0]=2 123 B8R0.4 CCCCOCCCC LT4297 [0,1,0,0,0,0|1,0,0]=2 124 B8R0.4 CCCC[SnH4+2]CCCC LL0102 [0,1,0,0,0,0|2,0,0]=3 125 B8R0.4 COCCNCCOC XJ0426 [0,1,0,0,0,0|2,0,0]=3 126 B8R0.4 N#CCCOCCC#N LT4225 [0,1,0,0,0,0|2,0,1]=4 127 B8R0.4 N#CCCOCCC#N LT4663 [0,1,0,0,0,0|2,0,1]=4 128 B8R0.4 NCCCCCCCN XJ1217 [0,1,0,0,0,0|2,0,0]=3 129 B8R0.4 NCCCCCCCO YH43193 [0,1,0,0,0,0|1,0,0]=2 130 B8R0.4 NCCCCNCCO JZ5587 [0,1,0,0,0,0|1,0,0]=2 131 B8R0.4 NCCCNCCCN LQ0039 [0,1,0,0,0,0|3,0,0]=4 132 B8R0.4 NCCSCSCCN RT4962 [0,1,0,0,0,0|2,1,0]=4 133 B8R0.4 OCCCNCCCO YH65471 [0,1,0,0,0,0|2,0,0]=3 134 B8R0.4 [NH3+]CCSCSCC[NH3+] RT4963 [0,1,0,0,0,0|2,1,0]=4 135 B8R0.6 C#CC(O)CCCCC LQ1462 [0,1,0,0,0,0|2,0,1]=4 136 B8R0.6 C#CCOCC(O)CO JZ3749 [0,1,0,0,0,0|2,0,1]=4 137 B8R0.6 C=CC(=O)OCCCC XJ0575 [0,1,0,0,0,0|1,0,2]=4 138 B8R0.6 C=CC(O)CCCCC HL2529 [0,1,0,0,0,0|2,0,1]=4 139 B8R0.6 CCC#CCC(O)CC LQ5289 [0,1,0,0,0,0|2,0,1]=4 140 B8R0.6 CCCCCC(=O)CC HL1322 [0,1,0,0,0,0|2,0,1]=4 141 B8R0.6 CCCCCC(O)CC HL0071 [0,1,0,0,0,0|2,0,0]=3 142 B8R0.6 CCCCOC(=O)C=O LQ3022 [0,1,0,0,0,0|0,0,3]=4 143 B8R0.6 CCCCOC(=O)CCl HL0074 [0,1,0,0,0,0|1,0,1]=3 144 B8R0.6 CCCCOC(=O)CO LT4349 [0,1,0,0,0,0|0,0,1]=2 145 B8R0.6 COC(=O)CCCCO RT18638 [0,1,0,0,0,0|2,0,1]=4 146 B8R0.6 COC(=O)COCCCl XJ6460 [0,1,0,0,0,0|2,0,1]=4 147 B8R0.6 OCCCCC(O)CO HL1323 [0,1,0,0,0,0|2,0,0]=3 148 B8R0.7 CC(C)CCCCC=O RT0529 [0,1,0,0,0,0|1,0,2]=4 149 B8R0.7 CC(C)CCCCCO RT1226 [0,1,0,0,0,0|1,0,0]=2 150 B8R0.7 CCCCCCC(=O)O XJ0376 [0,1,0,0,0,0|1,0,1]=3 151 B8R0.7 CCCCCCC(C)Br LQ1034 [0,1,0,0,0,0|2,0,0]=3 152 B8R0.7 CCCCCCC(C)N LQ1330 [0,1,0,0,0,0|2,0,0]=3 153 B8R0.7 CCCCCCC(C)O XJ2646 [0,1,0,0,0,0|1,0,0]=2 154 B8R0.7 CCCCCCC(C)O XJ2647 [0,1,0,0,0,0|1,0,0]=2 155 B8R0.7 CCCCCCC(C)S XJ2345 [0,1,0,0,0,0|1,1,0]=3 156 B8R0.7 CCCCCCN(C)C JZ2511 [0,1,0,0,0,0|3,0,0]=4 157 B8R0.7 CCCCCC[C@H](C)O XJ6892 [0,1,0,0,0,0|1,0,0]=2 158 B8R0.7 CCCCCC[N+](=O)[O-] RT0284 [0,1,0,0,0,0|2,0,1]=4 159 B8R0.7 CCCCOCC(=O)O HL2310 [0,1,0,0,0,0|0,0,1]=2 160 B8R0.7 CCCCOCC(C)O JZ5031 [0,1,0,0,0,0|0,0,0]=1 161 B8R0.7 CC\C=C\CCC(C)O RT1178 [0,1,0,0,0,0|1,0,2]=4 162 B8R0.7 CN(C)CCOCCO LQ1936 [0,1,0,0,0,0|1,0,0]=2 163 B8R0.7 NCCCCCC(=O)O JZ1196 [0,1,0,0,0,0|2,0,1]=4 164 B8R0.7 NCCCCCC(=O)O RT0574 [0,1,0,0,0,0|2,0,1]=4 165 B8R0.7 O=C(O)CCCCCBr HL2738 [0,1,0,0,0,0|2,0,1]=4 166 B8R0.7 O=C(O)CCCCCCl LT3590 [0,1,0,0,0,0|2,0,1]=4 167 B8R0.7 O=C(O)CCCCCO JZ4450 [0,1,0,0,0,0|2,0,1]=4 168 B8R1.2 BrCC1COCCO1 RT8614 [0,0,0,1,0,0|1,0,0]=2 169 B8R1.2 CCC1CCCCC1 LQ1884 [0,0,0,1,0,0|2,0,0]=3 170 B8R1.2 CCC1CCCCN1 HL0893 [0,0,0,1,0,0|2,0,0]=3 171 B8R1.2 CCN1CCCCC1 JZ0120 [0,0,0,1,0,0|3,0,0]=4 172 B8R1.2 CC[C@H]1CNCCN1 YH45335 [0,0,0,1,0,0|2,0,0]=3 173 B8R1.2 CNC1CCCNC1 LT0416 [0,0,0,1,0,0|3,0,0]=4 174 B8R1.2 Cl[Mg]C1CCCCC1 LQ1557 [0,0,0,1,0,0|3,0,0]=4 175 B8R1.2 N#CC1CCCCC1 XJ1358 [0,0,0,1,0,0|2,0,1]=4 176 B8R1.2 N#CC1CCCCN1 LT6523 [0,0,0,1,0,0|2,0,1]=4 177 B8R1.2 NCC1CCCCO1 YH12666 [0,0,0,1,0,0|1,0,0]=2 178 B8R1.2 NCC1CCCNC1 LQ4363 [0,0,0,1,0,0|3,0,0]=4 179 B8R1.2 NCC1CCNCC1 LT0451 [0,0,0,1,0,0|3,0,0]=4 180 B8R1.2 NCC1CCOCC1 HL3392 [0,0,0,1,0,0|3,0,0]=4 181 B8R1.2 NNC1CCCCC1 LX2848 [0,0,0,1,0,0|3,0,0]=4 182 B8R1.2 NNC1CCCCC1 YH12039 [0,0,0,1,0,0|3,0,0]=4 183 B8R1.2 O=CC1CCCCC1 JZ0373 [0,0,0,1,0,0|1,0,2]=4 184 B8R1.2 O=CC1CCCCC1 LT7159 [0,0,0,1,0,0|1,0,2]=4 185 B8R1.2 OCC1CCC=CO1 LT2060 [0,0,0,1,0,0|0,0,2]=3 186 B8R1.2 OCC1CCCCC1 HL1270 [0,0,0,1,0,0|1,0,0]=2 187 B8R1.2 OCC1CCCCN1 LT1609 [0,0,0,1,0,0|1,0,0]=2 188 B8R1.2 OCC1CCCNC1 LT0402 [0,0,0,1,0,0|2,0,0]=3 189 B8R1.2 OCC1CCNCC1 LT0484 [0,0,0,1,0,0|2,0,0]=3 190 B8R1.2 OCC1CCOCC1 JZ4923 [0,0,0,1,0,0|2,0,0]=3 191 B8R1.2 OCC1CNCCN1 YH52067 [0,0,0,1,0,0|2,0,0]=3 192 B8R1.2 OCC1CNCCO1 HL3143 [0,0,0,1,0,0|1,0,0]=2 193 B8R1.2 OCC1COCCN1 YH23562 [0,0,0,1,0,0|2,0,0]=3 194 B8R1.2 OCC1COCCO1 RT8627 [0,0,0,1,0,0|1,0,0]=2 195 B8R1.2 OC[C@@H]1CNCCN1 YH35885 [0,0,0,1,0,0|2,0,0]=3 196 B8R1.2 OC[C@@H]1CNCCO1 YH31815 [0,0,0,1,0,0|1,0,0]=2 197 B8R1.2 OC[C@H]1COCCN1 YH45867 [0,0,0,1,0,0|2,0,0]=3 198 B8R1.2 ONC1CCCCC1 JZ5616 [0,0,0,1,0,0|2,0,0]=3 199 B8R1.5 CC1CCCCC1=O XJ1009 [0,0,0,1,0,0|1,0,2]=4 200 B8R1.5 CC1CCCCC1C XJ1006 [0,0,0,1,0,0|2,0,0]=3 201 B8R1.5 CC1CCCCC1O XJ1008 [0,0,0,1,0,0|1,0,0]=2 202 B8R1.5 C[C@@H]1CCCC[C@H]1N YH96335 [0,0,0,1,0,0|2,0,0]=3 203 B8R1.5 NC1CCCCC1N LQ1351 [0,0,0,1,0,0|3,0,0]=4 204 B8R1.5 NC1CCCCC1O JZ2993 [0,0,0,1,0,0|2,0,0]=3 205 B8R1.5 NC1CCCC[C@H]1N RT4156 [0,0,0,1,0,0|3,0,0]=4 206 B8R1.5 NC1COCCC1O YH55045 [0,0,0,1,0,0|2,0,0]=3 207 B8R1.5 N[C@@H]1CCCC[C@H]1N HL4195 [0,0,0,1,0,0|3,0,0]=4 208 B8R1.5 N[C@@H]1CCCC[C@H]1N RT4814 [0,0,0,1,0,0|3,0,0]=4 209 B8R1.5 N[C@@H]1CCCC[C@H]1N XJ1617 [0,0,0,1,0,0|3,0,0]=4 210 B8R1.5 N[C@@H]1CCCC[C@H]1O LQ2896 [0,0,0,1,0,0|2,0,0]=3 211 B8R1.5 N[C@@H]1COCC[C@H]1O RT15009 [0,0,0,1,0,0|2,0,0]=3 212 B8R1.5 N[C@H]1CCCC[C@@H]1N YH46273 [0,0,0,1,0,0|3,0,0]=4 213 B8R1.5 N[C@H]1CCCC[C@H]1N XJ1753 [0,0,0,1,0,0|3,0,0]=4 214 B8R1.5 N[C@H]1COCC[C@@H]1O RT15007 [0,0,0,1,0,0|2,0,0]=3 215 B8R1.5 O=C1CCOCC1O CJ3043 [0,0,0,1,0,0|1,0,1]=3 216 B8R1.5 OC1CCCCC1O LQ1555 [0,0,0,1,0,0|2,0,0]=3 217 B8R1.5 O[C@@H]1CCCC[C@@H]1Cl LT2047 [0,0,0,1,0,0|2,0,0]=3 218 B8R1.5 O[C@@H]1CCCC[C@H]1F XJ1265 [0,0,0,1,0,0|2,0,0]=3 219 B8R1.5 O[C@H]1CCCC[C@H]1O XJ1939 [0,0,0,1,0,0|2,0,0]=3 220 B8R1.5 [NH-][C@@H]1CCCC[C@H]1[NH-] RT4589 [0,0,0,1,0,0|3,0,0]=4 221 B8R1.8 BrCCC1OCCO1 LQ4089 [0,0,0,1,0,0|1,0,0]=2 222 B8R1.8 BrCCN1CCCC1 LX2478 [0,0,0,1,0,0|2,0,0]=3 223 B8R1.8 BrCCN1CCCC1 YH06128 [0,0,0,1,0,0|2,0,0]=3 224 B8R1.8 C#CCC1CCCC1 HL3291 [0,0,0,1,0,0|2,0,1]=4 225 B8R1.8 CCOC1CCCO1 XJ3908 [0,0,0,1,0,0|2,0,0]=3 226 B8R1.8 ClCCN1CCCC1 HL2871 [0,0,0,1,0,0|2,0,0]=3 227 B8R1.8 ClCCN1CCCC1 LQ3213 [0,0,0,1,0,0|2,0,0]=3 228 B8R1.8 N#CCC1CCCC1 LQ1738 [0,0,0,1,0,0|2,0,1]=4 229 B8R1.8 NCCC1OCCO1 XJ2993 [0,0,0,1,0,0|1,0,0]=2 230 B8R1.8 O=CCC1CCCC1 RT17688 [0,0,0,1,0,0|1,0,2]=4 231 B8R1.8 O=CCC1CCCO1 RT17487 [0,0,0,1,0,0|2,0,1]=4 232 B8R1.8 OCCC1CCNC1 YH96359 [0,0,0,1,0,0|2,0,0]=3 233 B8R1.8 OCCN1CCCC1 JZ2200 [0,0,0,1,0,0|1,0,0]=2 234 B8R1.11 CCC1CCCC1=O XJ2821 [0,0,0,1,0,0|1,0,2]=4 235 B8R1.11 C[C@H]1CNC[C@@H]1CO YH97380 [0,0,0,1,0,0|2,0,0]=3 236 B8R1.11 OC[C@@H]1CC=C[C@@H]1O RT18647 [0,0,0,1,0,0|2,0,1]=4 237 B8R1.22 CC1CCCCCN1 RT15388 [0,0,0,1,0,0|2,0,0]=3 238 B8R1.22 CC1CCCNCC1 RT15402 [0,0,0,1,0,0|2,0,0]=3 239 B8R1.22 CN1CCCNCC1 LQ2672 [0,0,0,1,0,0|3,0,0]=4 240 B8R1.22 NC1CCCCCC1 LQ2890 [0,0,0,1,0,0|2,0,0]=3 241 B8R1.22 NC1CCCCNC1 YH66537 [0,0,0,1,0,0|2,0,0]=3 242 B8R1.22 NN1CCCCCC1 LT0330 [0,0,0,1,0,0|3,0,0]=4 243 B8R1.22 O=C1CCCCCC1 LT4672 [0,0,0,1,0,0|1,0,2]=4 244 B8R1.22 O=C1COCCOC1 YH51929 [0,0,0,1,0,0|1,0,2]=4 245 B8R1.22 OC1CCCCCC1 XJ0857 [0,0,0,1,0,0|1,0,0]=2 246 B8R1.36 CCCNCC1CC1 LQ4507 [0,0,0,1,0,0|2,0,0]=3 247 B8R1.49 C1=CCCCCCC1 LQ1558 [0,0,0,1,0,0|2,0,1]=4 248 B8R1.49 C1CCCCCCC1 LL0633 [0,0,0,1,0,0|2,0,0]=3 249 B8R1.49 C1CNCCCNC1 YH07623 [0,0,0,1,0,0|3,0,0]=4 250 B5R0.2 BrCCCCBr RT17667 [2,0,0,0,0,0|2,0,0]=4 251 B5R0.2 C#CCCCC LQ1326 [2,0,0,0,0,0|0,0,2]=4 252 B5R0.2 C#CCCCO XJ2908 [2,0,0,0,0,0|0,0,2]=4 253 B5R0.2 CCCCC#N LL0427 [2,0,0,0,0,0|1,0,1]=4 254 B5R0.2 CCCCCI HL0274 [2,0,0,0,0,0|1,0,0]=3 255 B5R0.2 CCCCNC LL0434 [2,0,0,0,0,0|1,0,0]=3 256 B5R0.2 CCCCSC HL0277 [2,0,0,0,0,0|0,1,0]=3 257 B5R0.2 CCCC[SnH]=O LQ5214 [2,0,0,0,0,0|1,0,1]=4 258 B5R0.2 CCCOC=O LL0440 [2,0,0,0,0,0|0,0,2]=4 259 B5R0.2 CCCOCCl JZ2364 [2,0,0,0,0,0|1,0,0]=3 260 B5R0.2 CCCSCC LT5403 [2,0,0,0,0,0|0,1,0]=3 261 B5R0.2 CCNCCO LL0439 [2,0,0,0,0,0|1,0,0]=3 262 B5R0.2 CCNNCC LQ3339 [2,0,0,0,0,0|2,0,0]=4 263 B5R0.2 CCOCCBr HL0120 [2,0,0,0,0,0|1,0,0]=3 264 B5R0.2 CCOCCCl HL0279 [2,0,0,0,0,0|1,0,0]=3 265 B5R0.2 CCOCCO LL0444 [2,0,0,0,0,0|0,0,0]=2 266 B5R0.2 CC\C=C\CC JZ3712 [2,0,0,0,0,0|0,0,2]=4 267 B5R0.2 CNCCNC LL0436 [2,0,0,0,0,0|2,0,0]=4 268 B5R0.2 CNCCOC LQ4938 [2,0,0,0,0,0|1,0,0]=3 269 B5R0.2 COCCC#N LL0433 [2,0,0,0,0,0|1,0,1]=4 270 B5R0.2 COCCC=O YH51649 [2,0,0,0,0,0|1,0,1]=4 271 B5R0.2 COCCCCl LQ4914 [2,0,0,0,0,0|1,0,0]=3 272 B5R0.2 COCCCN LT2986 [2,0,0,0,0,0|1,0,0]=3 273 B5R0.2 CSCCCN XJ2622 [2,0,0,0,0,0|1,1,0]=4 274 B5R0.2 CSCCCO XJ0883 [2,0,0,0,0,0|1,0,0]=3 275 B5R0.2 C\C=C\CCC XJ2577 [2,0,0,0,0,0|0,0,2]=4 276 B5R0.2 ClCCCCI XJ3625 [2,0,0,0,0,0|2,0,0]=4 277 B5R0.2 ClCCOCCl HL0847 [2,0,0,0,0,0|2,0,0]=4 278 B5R0.2 ICCCCI HL0276 [2,0,0,0,0,0|2,0,0]=4 279 B5R0.2 NCCCCCl JZ1120 [2,0,0,0,0,0|2,0,0]=4 280 B5R0.2 NCCCCN LL0428 [2,0,0,0,0,0|2,0,0]=4 281 B5R0.2 NCCCCO XJ3835 [2,0,0,0,0,0|1,0,0]=3 282 B5R0.2 NOCCCS RT0541 [2,0,0,0,0,0|2,0,0]=4 283 B5R0.2 OCCCCCl LQ1521 [2,0,0,0,0,0|1,0,0]=3 284 B5R0.2 OCCCCF RT1165 [2,0,0,0,0,0|1,0,0]=3 285 B5R0.2 OCCOCCl RT1169 [2,0,0,0,0,0|1,0,0]=3 286 B7R0.3 C#CC(O)CCCC JZ3102 [1,1,0,0,0,0|1,0,1]=4 287 B7R0.3 C#CCOC(C)CO JZ2424 [1,1,0,0,0,0|0,0,2]=4 288 B7R0.3 CCC#CC(O)CC XJ5066 [1,1,0,0,0,0|1,0,1]=4 289 B7R0.3 CCCCC(=O)CC XJ0362 [1,1,0,0,0,0|1,0,0]=3 290 B7R0.3 CCCCC(=O)NC HL3084 [1,1,0,0,0,0|2,0,0]=4 291 B7R0.3 CCCCC(C)CC HL0067 [1,1,0,0,0,0|1,0,0]=3 292 B7R0.3 CCCCC(O)CO RT17609 [1,1,0,0,0,0|0,0,0]=2 293 B7R0.3 CCCC\C(N)=N\O YH13028 [1,1,0,0,0,0|1,0,1]=4 294 B7R0.3 CCCOC(=O)CCl HL2914 [1,1,0,0,0,0|1,0,1]=4 295 B7R0.3 CCCOC(=O)CN LQ3564 [1,1,0,0,0,0|1,0,1]=4 296 B7R0.3 CCOCC(=O)OC RT17745 [1,1,0,0,0,0|1,0,1]=4 297 B7R0.3 CCOCC(O)CCl HL2668 [1,1,0,0,0,0|1,0,0]=3 298 B7R0.3 COC(=O)CCCO RT0271 [1,1,0,0,0,0|1,0,1]=4 299 B7R0.3 COCO[C@@H](C)CO CJ3006 [1,1,0,0,0,0|1,0,0]=3 300 B7R0.3 COCO[C@H](C)CO CJ2789 [1,1,0,0,0,0|1,0,0]=3 301 B7R0.4 C(=O)OCCC(C)C LL0422 [1,1,0,0,0,0|0,0,2]=4 302 B7R0.4 C=CCCCC(C)C JZ3497 [1,1,0,0,0,0|1,0,1]=4 303 B7R0.4 CC(C)CCCC=O RT0513 [1,1,0,0,0,0|0,0,2]=4 304 B7R0.4 CC(C)CCCCO RT0516 [1,1,0,0,0,0|0,0,0]=2 305 B7R0.4 CC(C)OCCCN LT2607 [1,1,0,0,0,0|1,0,0]=3 306 B7R0.4 CCCCCC(C)C HL0115 [1,1,0,0,0,0|1,0,0]=3 307 B7R0.4 CCCCCC(C)N JZ2985 [1,1,0,0,0,0|1,0,0]=3 308 B7R0.4 CCCCCC(C)N XJ0515 [1,1,0,0,0,0|1,0,0]=3 309 B7R0.4 CCCCCC(N)=O HL0268 [1,1,0,0,0,0|0,0,2]=4 310 B7R0.4 CCCCC[C@H](C)O JZ2825 [1,1,0,0,0,0|0,0,0]=2 311 B7R0.4 CCCCOC(=S)[S-] XJ1408 [1,1,0,0,0,0|0,1,1]=4 312 B7R0.4 CCCCOC(C)=O HL1469 [1,1,0,0,0,0|0,0,1]=3 313 B7R0.4 CCCCOC(N)=O LT4346 [1,1,0,0,0,0|0,0,2]=4 314 B7R0.4 CCCCO[N+](=O)[O-] RT17647 [1,1,0,0,0,0|1,0,1]=4 315 B7R0.4 CCCCSC(C)=O LQ1519 [1,1,0,0,0,0|0,1,1]=4 316 B7R0.4 CCCNCC(C)O RT1462 [1,1,0,0,0,0|1,0,0]=3 317 B7R0.4 CCNCCN(C)C XJ0516 [1,1,0,0,0,0|2,0,0]=4 318 B7R0.4 CN(C)CCCCN JZ2305 [1,1,0,0,0,0|2,0,0]=4 319 B7R0.4 CNCCCC(=O)O RT0333 [1,1,0,0,0,0|1,0,1]=4 320 B7R0.4 CS(=O)CCCCN RT4961 [1,1,0,0,0,0|2,0,0]=4 321 B7R0.4 C[S@@](=O)CCCCN RT4965 [1,1,0,0,0,0|2,0,0]=4 322 B7R0.4 O=C(O)CCCCBr JZ0370 [1,1,0,0,0,0|1,0,1]=4 323 B7R0.4 O=C([O-])CCCCO YH65793 [1,1,0,0,0,0|1,0,1]=4 324 B7R0.7 C=C(OCC)OCC YH65772 [1,1,0,0,0,0|1,0,1]=4 325 B7R0.7 C=CCC(O)CCC JZ2295 [1,1,0,0,0,0|1,0,1]=4 326 B7R0.7 CC(CCBr)CCBr XJ2711 [1,1,0,0,0,0|2,0,0]=4 327 B7R0.7 CC(CCO)CCO XJ2710 [1,1,0,0,0,0|1,0,0]=3 328 B7R0.7 CCCC(=O)OCCl LQ4784 [1,1,0,0,0,0|1,0,1]=4 329 B7R0.7 CCCC(Br)CCC HL0633 [1,1,0,0,0,0|1,0,0]=3 330 B7R0.7 CCCN(C)CCC HL2547 [1,1,0,0,0,0|2,0,0]=4 331 B7R0.7 CCCS(=O)CCC LQ2622 [1,1,0,0,0,0|1,1,0]=4 332 B7R0.7 CCOC(=O)CCCl XJ1154 [1,1,0,0,0,0|1,0,1]=4 333 B7R0.7 CCOC(=O)CCN LT4188 [1,1,0,0,0,0|1,0,1]=4 334 B7R0.7 CCOC(=O)CCS LQ2910 [1,1,0,0,0,0|1,0,1]=4 335 B7R0.7 CCOC(=S)SCC XJ1157 [1,1,0,0,0,0|1,0,1]=4 336 B7R0.7 CCOC(=S)SCC XJ1158 [1,1,0,0,0,0|1,0,1]=4 337 B7R0.7 CCOC(=S)SCC XJ1396 [1,1,0,0,0,0|1,0,1]=4 338 B7R0.7 CCOP(C)OCC LQ3899 [1,1,0,0,0,0|2,0,0]=4 339 B7R0.7 CCOS(=O)OCC XJ1159 [1,1,0,0,0,0|2,0,0]=4 340 B7R0.7 CN(CCO)CCO RT1442 [1,1,0,0,0,0|2,0,0]=4 341 B7R0.7 CN(CCO)CCO XJ0326 [1,1,0,0,0,0|2,0,0]=4 342 B7R0.7 C\C=C\C(O)CCC JZ2612 [1,1,0,0,0,0|1,0,1]=4 343 B9R0.5 CCCCCC(=O)CCC XJ2740 [0,2,0,0,0,0|2,0,0]=4 344 B9R0.5 CCCCCC(O)CCC LQ2960 [0,2,0,0,0,0|2,0,0]=4 345 B9R0.5 CCCCOC(=O)CCC LQ0432 [0,2,0,0,0,0|1,0,0]=3 346 B9R0.5 CCCCOC(=O)CCS XJ4276 [0,2,0,0,0,0|0,1,0]=3 347 B9R0.5 CCOC(=O)COCCCl YH39718 [0,2,0,0,0,0|1,0,1]=4 348 B9R0.18 CCCCC(=O)CCCC XJ0861 [0,2,0,0,0,0|2,0,0]=4 349 B9R0.48 CCCC(=O)OCC(C)C XJ0914 [0,2,0,0,0,0|1,0,1]=4 350 B9R0.66 CCCCC(C)(O)CCC JZ5568 [0,2,0,0,0,0|2,0,0]=4 351 B9R0.2 CC(C)CCCCCC=O RT1248 [0,2,0,0,0,0|1,0,1]=4 352 B9R0.2 CC(C)CCCCCCO XJ2143 [0,2,0,0,0,0|1,0,0]=3 353 B9R0.2 CC(C)CCCCCCO XJ4926 [0,2,0,0,0,0|1,0,0]=3 354 B9R0.2 CC(O)COCC#CCO XJ1839 [0,2,0,0,0,0|0,0,2]=4 355 B9R0.2 CCCCCCCC(=O)[O-] HL2823 [0,2,0,0,0,0|1,0,1]=4 356 B9R0.2 CCCCCCCC(=O)[O-] HL4498 [0,2,0,0,0,0|1,0,1]=4 357 B9R0.2 CCCCCCCC(=O)[O-] LQ1024 [0,2,0,0,0,0|1,0,1]=4 358 B9R0.2 CCCCCCCC(C)=O LQ1471 [0,2,0,0,0,0|1,0,1]=4 359 B9R0.2 CCCCCCCC(C)Br XJ2055 [0,2,0,0,0,0|2,0,0]=4 360 B9R0.2 CCCCCCCC(C)C XJ1411 [0,2,0,0,0,0|2,0,0]=4 361 B9R0.2 CCCCCCCC(C)O LQ1241 [0,2,0,0,0,0|1,0,0]=3 362 B9R0.2 CN(C)CCCCCCO RT0044 [0,2,0,0,0,0|1,0,0]=3 363 B9R0.2 O=C(O)CCCCCCBr YH53191 [0,2,0,0,0,0|1,0,1]=4 364 B9R0.2 O=C(O)CCCCCCO RT17679 [0,2,0,0,0,0|1,0,1]=4 365 B9R0.45 C#CCCCCCCCC XJ1344 [0,2,0,0,0,0|2,0,0]=4 366 B9R0.45 C=CCCCCCCCC XJ1413 [0,2,0,0,0,0|2,0,0]=4 367 B9R0.45 CCCCC#CCCCC JZ1798 [0,2,0,0,0,0|2,0,0]=4 368 B9R0.45 CCCCCC#CCCO LQ4704 [0,2,0,0,0,0|1,0,0]=3 369 B9R0.45 CCCCCCC#CCO LQ2951 [0,2,0,0,0,0|1,0,0]=3 370 B9R0.45 CCCCCCCCCCl HL2250 [0,2,0,0,0,0|2,0,0]=4 371 B9R0.45 CCCCCCCCCI LQ2646 [0,2,0,0,0,0|2,0,0]=4 372 B9R0.45 CCCCCCCCCN XJ0441 [0,2,0,0,0,0|2,0,0]=4 373 B9R0.45 CCCCCCCCCO HL1569 [0,2,0,0,0,0|1,0,0]=3 374 B9R0.45 CCCCCCCCNC XJ2176 [0,2,0,0,0,0|2,0,0]=4 375 B9R0.45 CCCCCCCCSC LT5548 [0,2,0,0,0,0|1,1,0]=4 376 B9R0.45 CCCCCCCN=C=O JZ2577 [0,2,0,0,0,0|1,0,1]=4 377 B9R0.45 CCCCCCCN=C=S XJ2667 [0,2,0,0,0,0|1,1,0]=4 378 B9R0.45 CCCCCCOCCO XJ0443 [0,2,0,0,0,0|0,0,0]=2 379 B9R0.45 CCCCOCCCCO RT1173 [0,2,0,0,0,0|0,0,0]=2 380 B9R0.45 CCCCSSCCCC LQ1258 [0,2,0,0,0,0|1,1,0]=4 381 B9R0.45 CCCC\C=C\CCCC JZ3144 [0,2,0,0,0,0|2,0,0]=4 382 B9R0.45 CCOCCCCOCC XJ3853 [0,2,0,0,0,0|2,0,0]=4 383 B9R0.45 CC\C=C/CCCCCO LQ4878 [0,2,0,0,0,0|1,0,0]=3 384 B9R0.45 COCCCCCCOC JZ3663 [0,2,0,0,0,0|1,0,0]=3 385 B9R0.45 FCCCCCCCCBr LQ1077 [0,2,0,0,0,0|2,0,0]=4 386 B9R0.45 ICCCCCCCCI LQ4434 [0,2,0,0,0,0|2,0,0]=4 387 B9R0.45 NCCCCCCCCN XJ0715 [0,2,0,0,0,0|2,0,0]=4 388 B9R0.45 NCCCCNCCCN LT7216 [0,2,0,0,0,0|2,0,0]=4 389 B9R0.45 NCCNCCNCCN XJ0442 [0,2,0,0,0,0|2,0,0]=4 390 B9R0.45 NCCOCCOCCN LQ1537 [0,2,0,0,0,0|1,0,0]=3 391 B9R0.45 OCCCCCCCCCl LQ4379 [0,2,0,0,0,0|1,0,0]=3 392 B9R0.45 OCCCCCCCCO LQ1257 [0,2,0,0,0,0|1,0,0]=3 393 B9R0.46 C=CC(O)CCCCCC JZ5474 [0,2,0,0,0,0|1,0,0]=3 394 B9R0.46 CCCCCCC(=O)CC LQ1506 [0,2,0,0,0,0|2,0,0]=4 395 B9R0.46 CCCCCCC(C)C=O XJ3439 [0,2,0,0,0,0|1,0,1]=4 396 B9R0.46 CCCCCCC(O)CC XJ1169 [0,2,0,0,0,0|1,0,0]=3 397 B9R0.46 CCCCCOC(=O)CC XJ1170 [0,2,0,0,0,0|1,0,1]=4 398 B9R0.1 CCC(=O)OCCC(C)C XJ0333 [0,2,0,0,0,0|1,0,1]=4 399 B9R0.1 COC(C)COCC(C)O RT13504 [0,2,0,0,0,0|1,0,0]=3 400 B9R0.20 CCCCCC(C)(C)CC XJ2628 [0,2,0,0,0,0|2,0,0]=4 401 B9R0.20 CCCCCC(C)(O)CC XJ2852 [0,2,0,0,0,0|2,0,0]=4 402 B9R0.47 CCCCOC(=O)C(C)C LL0290 [0,2,0,0,0,0|1,0,1]=4 403 B9R0.50 NCCCCC(CO)CO RT17430 [0,2,0,0,0,0|2,0,0]=4 404 B9R0.38 CCCCCCC(C)(C)S JZ5696 [0,2,0,0,0,0|1,1,0]=4 405 B9R0.38 CCCCCCP(=O)(O)O LQ2762 [0,2,0,0,0,0|2,0,0]=4 406 B9R0.55 CC(C)CCCCC(C)C LQ1649 [0,2,0,0,0,0|2,0,0]=4 407 B7R1.1 BrCC1CCCO1 JZ4457 [1,0,0,1,0,0|1,0,0]=3 408 B7R1.1 Br[Mg]C1CCCC1 YH54994 [1,0,0,1,0,0|2,0,0]=4 409 B7R1.1 C#CC1CCCC1 LQ1549 [1,0,0,1,0,0|1,0,1]=4 410 B7R1.1 CCC1=NCCC1 RT14089 [1,0,0,1,0,0|1,0,1]=4 411 B7R1.1 CCC1=NCCO1 XJ4890 [1,0,0,1,0,0|1,0,1]=4 412 B7R1.1 CCN1CCCC1 LQ3265 [1,0,0,1,0,0|1,0,0]=3 413 B7R1.1 CNC1CCOC1 YH51455 [1,0,0,1,0,0|1,0,0]=3 414 B7R1.1 CN[C@@H]1CCNC1 YH33765 [1,0,0,1,0,0|2,0,0]=4 415 B7R1.1 COC1CCCC1 JZ2800 [1,0,0,1,0,0|2,0,0]=4 416 B7R1.1 CO[C@@H]1CCNC1 RT17416 [1,0,0,1,0,0|2,0,0]=4 417 B7R1.1 N#CC1CCCC1 LQ2602 [1,0,0,1,0,0|1,0,1]=4 418 B7R1.1 NCC1CCCN1 YH08114 [1,0,0,1,0,0|2,0,0]=4 419 B7R1.1 NCC1CCNC1 YH13177 [1,0,0,1,0,0|2,0,0]=4 420 B7R1.1 O=CC1CCCC1 XJ1419 [1,0,0,1,0,0|0,0,2]=4 421 B7R1.1 O=CC1CCCO1 LX2512 [1,0,0,1,0,0|0,0,2]=4 422 B7R1.1 OCC1CC=CC1 YH65504 [1,0,0,1,0,0|0,0,2]=4 423 B7R1.1 OCC1CCCN1 RT14572 [1,0,0,1,0,0|1,0,0]=3 424 B7R1.1 OCC1CCCO1 YH98620 [1,0,0,1,0,0|0,0,0]=2 425 B7R1.1 OC[C@@H]1CCCN1 LT7573 [1,0,0,1,0,0|1,0,0]=3 426 B7R1.1 OC[C@@H]1CCCN1 LT7642 [1,0,0,1,0,0|1,0,0]=3 427 B7R1.1 OC[C@@H]1CCNC1 LL1852 [1,0,0,1,0,0|1,0,0]=3 428 B7R1.1 OC[C@H]1CCNC1 LL1853 [1,0,0,1,0,0|1,0,0]=3 429 B7R1.3 BrC1CCOCC1 YH49891 [1,0,0,1,0,0|1,0,0]=3 430 B7R1.3 CC1=CCCCC1 HL0101 [1,0,0,1,0,0|1,0,1]=4 431 B7R1.3 CC1CCCCC1 LQ0421 [1,0,0,1,0,0|1,0,0]=3 432 B7R1.3 CC1CCCCN1 LQ0427 [1,0,0,1,0,0|1,0,0]=3 433 B7R1.3 CC1CCNCC1 HL0233 [1,0,0,1,0,0|1,0,0]=3 434 B7R1.3 CC1COCCN1 YH00913 [1,0,0,1,0,0|1,0,0]=3 435 B7R1.3 CN1CCNCC1 JZ0117 [1,0,0,1,0,0|2,0,0]=4 436 B7R1.3 CN1CCNCC1 RT14568 [1,0,0,1,0,0|2,0,0]=4 437 B7R1.3 CN1CCOCC1 LT7334 [1,0,0,1,0,0|1,0,0]=3 438 B7R1.3 C[C@@H]1CCCCN1 YH66554 [1,0,0,1,0,0|1,0,0]=3 439 B7R1.3 C[C@@H]1COCCN1 XJ6283 [1,0,0,1,0,0|1,0,0]=3 440 B7R1.3 C[C@@H]1COCCN1 YH65950 [1,0,0,1,0,0|1,0,0]=3 441 B7R1.3 C[C@H]1CCCCN1 JZ2253 [1,0,0,1,0,0|1,0,0]=3 442 B7R1.3 C[C@H]1CCCNC1 HL0232 [1,0,0,1,0,0|2,0,0]=4 443 B7R1.3 C[C@H]1CNCCN1 HL4115 [1,0,0,1,0,0|2,0,0]=4 444 B7R1.3 C[C@H]1CNCCN1 YH16978 [1,0,0,1,0,0|2,0,0]=4 445 B7R1.3 ClC1CCNCC1 XJ2904 [1,0,0,1,0,0|2,0,0]=4 446 B7R1.3 FC1CCNCC1 XJ5827 [1,0,0,1,0,0|2,0,0]=4 447 B7R1.3 IC1CCCCC1 HL0234 [1,0,0,1,0,0|1,0,0]=3 448 B7R1.3 NC1CCCCC1 JZ0026 [1,0,0,1,0,0|1,0,0]=3 449 B7R1.3 NC1CCCCC1 LT4681 [1,0,0,1,0,0|1,0,0]=3 450 B7R1.3 NC1CCCCC1 RT1317 [1,0,0,1,0,0|1,0,0]=3 451 B7R1.3 NC1CCCNC1 YH06108 [1,0,0,1,0,0|2,0,0]=4 452 B7R1.3 NC1CCCNC1 YH33541 [1,0,0,1,0,0|2,0,0]=4 453 B7R1.3 NC1CCNCC1 LQ3556 [1,0,0,1,0,0|2,0,0]=4 454 B7R1.3 NC1CCNCC1 LQ4843 [1,0,0,1,0,0|2,0,0]=4 455 B7R1.3 NC1CCOCC1 LT5833 [1,0,0,1,0,0|1,0,0]=3 456 B7R1.3 NC1CCOCC1 YH54791 [1,0,0,1,0,0|1,0,0]=3 457 B7R1.3 NN1CCCCC1 RT4329 [1,0,0,1,0,0|2,0,0]=4 458 B7R1.3 NN1CCCCC1 XJ2051 [1,0,0,1,0,0|2,0,0]=4 459 B7R1.3 N[C@@H]1CCCNC1 YH55144 [1,0,0,1,0,0|2,0,0]=4 460 B7R1.3 N[C@H]1CCCNC1 HL4050 [1,0,0,1,0,0|2,0,0]=4 461 B7R1.3 N[C@H]1CCCNC1 LT0322 [1,0,0,1,0,0|2,0,0]=4 462 B7R1.3 O=C1CCCCC1 LQ0425 [1,0,0,1,0,0|0,0,2]=4 463 B7R1.3 O=C1CCOCC1 XJ5024 [1,0,0,1,0,0|1,0,1]=4 464 B7R1.3 O=C1COCCO1 HL2425 [1,0,0,1,0,0|1,0,1]=4 465 B7R1.3 OC1C=CCCC1 YH66647 [1,0,0,1,0,0|0,0,2]=4 466 B7R1.3 OC1CCCCN1 LQ5146 [1,0,0,1,0,0|1,0,0]=3 467 B7R1.3 OC1CCCNC1 HL4242 [1,0,0,1,0,0|1,0,0]=3 468 B7R1.3 OC1CCCNC1 LT6809 [1,0,0,1,0,0|1,0,0]=3 469 B7R1.3 OC1CCCOC1 RT0503 [1,0,0,1,0,0|0,0,0]=2 470 B7R1.3 OC1CCCSC1 RT19790 [1,0,0,1,0,0|0,1,0]=3 471 B7R1.3 OC1CCNCC1 RT17686 [1,0,0,1,0,0|1,0,0]=3 472 B7R1.3 OC1CCOCC1 HL2134 [1,0,0,1,0,0|1,0,0]=3 473 B7R1.3 OC1CCOCC1 YH45458 [1,0,0,1,0,0|1,0,0]=3 474 B7R1.3 OC1COCOC1 LL1585 [1,0,0,1,0,0|1,0,0]=3 475 B7R1.3 ON1CCCCC1 LT0352 [1,0,0,1,0,0|1,0,0]=3 476 B7R1.3 O[C@@H]1CCCNC1 LT0319 [1,0,0,1,0,0|1,0,0]=3 477 B7R1.3 O[C@H]1CCCNC1 HL4109 [1,0,0,1,0,0|1,0,0]=3 478 B7R1.3 [C@@H]1(C)CNCCN1 LT6105 [1,0,0,1,0,0|2,0,0]=4 479 B7R1.4 CC1CCCC1N RT0500 [1,0,0,1,0,0|1,0,0]=3 480 B7R1.4 CC1CCCC1O XJ4791 [1,0,0,1,0,0|0,0,0]=2 481 B7R1.4 CC1CCOC1=O LQ1890 [1,0,0,1,0,0|0,0,2]=4 482 B7R1.4 CC1OCCC1=O LT1811 [1,0,0,1,0,0|1,0,1]=4 483 B7R1.4 NC1CCCC1O YH93843 [1,0,0,1,0,0|1,0,0]=3 484 B7R1.4 N[C@@H]1CCC[C@H]1O LT5725 [1,0,0,1,0,0|1,0,0]=3 485 B7R1.4 N[C@@H]1CCC[C@H]1O RT0409 [1,0,0,1,0,0|1,0,0]=3 486 B7R1.4 N[C@@H]1CCC[C@H]1O YH54046 [1,0,0,1,0,0|1,0,0]=3 487 B7R1.4 N[C@@H]1COC[C@@H]1O RT4250 [1,0,0,1,0,0|1,0,0]=3 488 B7R1.4 N[C@H]1COC[C@H]1O RT4251 [1,0,0,1,0,0|1,0,0]=3 489 B7R1.6 ClCCN1CCC1 YH26565 [1,0,0,1,0,0|2,0,0]=4 490 B7R1.7 C=CCCC1CO1 YH22163 [1,0,0,1,0,0|0,0,2]=4 491 B7R1.7 C=CCC[C@H]1CO1 YH66356 [1,0,0,1,0,0|0,0,2]=4 492 B7R1.24 C1CCCCCC1 LL0631 [1,0,0,1,0,0|1,0,0]=3 493 B7R1.24 C1CCCNCC1 XJ0396 [1,0,0,1,0,0|1,0,0]=3 494 B7R1.24 C1CCCOCC1 LQ1074 [1,0,0,1,0,0|0,0,0]=2 495 B7R1.24 C1CCCSCC1 RT17551 [1,0,0,1,0,0|0,1,0]=3 496 B7R1.24 C1CNCCNC1 JZ0121 [1,0,0,1,0,0|2,0,0]=4 497 B9R1.2 CN1CCOC(CN)C1 YH34208 [0,1,0,1,0,0|2,0,0]=4 498 B9R1.2 CN1CCO[C@@H](CN)C1 RT4880 [0,1,0,1,0,0|2,0,0]=4 499 B9R1.8 BrCCC1CCCCC1 HL0957 [0,1,0,1,0,0|2,0,0]=4 500 B9R1.8 BrCCN1CCOCC1 LX3103 [0,1,0,1,0,0|2,0,0]=4 501 B9R1.8 CCCC1CCCCN1 LT0385 [0,1,0,1,0,0|2,0,0]=4 502 B9R1.8 ClCCN1CCCCC1 LQ1947 [0,1,0,1,0,0|2,0,0]=4 503 B9R1.8 ClCCN1CCCCC1 LT6058 [0,1,0,1,0,0|2,0,0]=4 504 B9R1.8 ClCCN1CCOCC1 JZ2290 [0,1,0,1,0,0|2,0,0]=4 505 B9R1.8 ClCCN1CCOCC1 XJ2523 [0,1,0,1,0,0|2,0,0]=4 506 B9R1.8 N#CCC1CCCCC1 LX3031 [0,1,0,1,0,0|2,0,0]=4 507 B9R1.8 NCCC1=CCCCC1 HL2542 [0,1,0,1,0,0|2,0,0]=4 508 B9R1.8 NCCC1CCOCC1 YH12238 [0,1,0,1,0,0|2,0,0]=4 509 B9R1.8 NCCN1CCNCC1 XJ0549 [0,1,0,1,0,0|2,0,0]=4 510 B9R1.8 NCCN1CCOCC1 XJ2031 [0,1,0,1,0,0|2,0,0]=4 511 B9R1.8 OCCC1CCCCC1 XJ2696 [0,1,0,1,0,0|1,0,0]=3 512 B9R1.8 OCCC1CCCCN1 HL0894 [0,1,0,1,0,0|1,0,0]=3 513 B9R1.8 OCCC1CCCNC1 HL4509 [0,1,0,1,0,0|1,0,0]=3 514 B9R1.8 OCCC1CCNCC1 JZ3997 [0,1,0,1,0,0|1,0,0]=3 515 B9R1.8 OCCC1CCOCC1 YH02520 [0,1,0,1,0,0|1,0,0]=3 516 B9R1.8 OCCC1CNCCN1 YH55395 [0,1,0,1,0,0|2,0,0]=4 517 B9R1.8 OCCN1CCCCC1 HL2424 [0,1,0,1,0,0|1,0,0]=3 518 B9R1.8 OCCN1CCNCC1 RT15528 [0,1,0,1,0,0|1,0,0]=3 519 B9R1.8 OCCN1CCOCC1 LT6885 [0,1,0,1,0,0|1,0,0]=3 520 B9R1.8 OCCN1CSCSC1 RT0037 [0,1,0,1,0,0|2,0,0]=4 521 B9R1.8 OCC[C@@H]1CCCCN1 YH18874 [0,1,0,1,0,0|1,0,0]=3 522 B9R1.8 OCC[C@H]1CCCCN1 RT3869 [0,1,0,1,0,0|1,0,0]=3 523 B9R1.12 BrCCCN1CCCC1 YH25403 [0,1,0,1,0,0|2,0,0]=4 524 B9R1.12 BrCCCN1CCCC1 YH93306 [0,1,0,1,0,0|2,0,0]=4 525 B9R1.12 CCCCN1CCCC1 HL0386 [0,1,0,1,0,0|2,0,0]=4 526 B9R1.12 ClCCCC1OCCO1 LT0212 [0,1,0,1,0,0|0,0,0]=2 527 B9R1.12 ClCCCN1CCCC1 LX2632 [0,1,0,1,0,0|2,0,0]=4 528 B9R1.12 ClCCCN1CCCC1 XJ5409 [0,1,0,1,0,0|2,0,0]=4 529 B9R1.12 OCCCC1CCCO1 RT15043 [0,1,0,1,0,0|1,0,0]=3 530 B9R1.12 OCCCN1CCCC1 YH43756 [0,1,0,1,0,0|1,0,0]=3 531 B9R1.15 CCC1CCCCC1=O XJ2656 [0,1,0,1,0,0|1,0,1]=4 532 B9R1.15 CN1CCCCC1CO LT0356 [0,1,0,1,0,0|1,0,0]=3 533 B9R1.33 CN1CCCC1CCCl RT4547 [0,1,0,1,0,0|2,0,0]=4 534 B9R1.33 CN1CCCC1CCN LQ5165 [0,1,0,1,0,0|2,0,0]=4 535 B9R1.50 BrC1CCCCCCC1 JZ4634 [0,1,0,1,0,0|2,0,0]=4 536 B9R1.50 O=C1CCCCCCC1 XJ0860 [0,1,0,1,0,0|1,0,1]=4 537 B9R1.50 OC1CCCCCCC1 LQ1369 [0,1,0,1,0,0|1,0,0]=3 538 B9R1.69 O[C@@H]1C[C@@H](O)[C@@H](O)CO1 LT6526 [0,1,0,1,0,0|1,0,0]=3 539 B9R1.134 CCC[N+]1(C)CCCC1 YH66659 [0,1,0,1,0,0|2,0,0]=4 540 B9R1.134 CNCC1(C)CCCO1 RT4249 [0,1,0,1,0,0|2,0,0]=4 541 B9R1.14 CCN1CCC[C@H]1CN RT3977 [0,1,0,1,0,0|2,0,0]=4 542 B9R1.83 C=CCCCCC1CO1 XJ4548 [0,1,0,1,0,0|1,0,1]=4 543 B9R1.83 CCCCCCC1CO1 XJ2325 [0,1,0,1,0,0|1,0,0]=3 544 B9R1.83 CCCCOCC1CO1 XJ2135 [0,1,0,1,0,0|0,0,0]=2 545 B9R1.89 N#CC1CCCCCC1 XJ5102 [0,1,0,1,0,0|2,0,0]=4 546 B9R1.89 NCC1CCCCCC1 RT4713 [0,1,0,1,0,0|2,0,0]=4 547 B9R1.103 C1CNCCNCCN1 JZ2559 [0,1,0,1,0,0|2,0,0]=4 548 B9R1.103 C1CNCCNCCN1 YH08737 [0,1,0,1,0,0|2,0,0]=4 549 B9R1.1 CN1CCC(CO)CC1 YH45289 [0,1,0,1,0,0|2,0,0]=4 550 B9R1.1 NCC1CCC(N)CC1 XJ3851 [0,1,0,1,0,0|2,0,0]=4 551 B9R1.1 N[C@H]1CC[C@H](CO)CC1 RT1412 [0,1,0,1,0,0|1,0,0]=3 552 B9R1.21 COC1CS[C@H](CO)O1 RT19714 [0,1,0,1,0,0|1,1,0]=4 553 B9R1.21 OC[C@@H]1CC[C@H](CO)O1 RT17916 [0,1,0,1,0,0|2,0,0]=4 554 B9R1.118 CC1(CO)CCCCC1 RT17446 [0,1,0,1,0,0|1,0,0]=3 555 B9R1.6 CC(C)C1CCCCC1 LQ1361 [0,1,0,1,0,0|2,0,0]=4 556 B9R1.6 CC(C)[C@@H]1CNCCN1 LX2201 [0,1,0,1,0,0|2,0,0]=4 557 B9R1.6 CC(C)[C@@H]1CNCCN1 YH45336 [0,1,0,1,0,0|2,0,0]=4 558 B9R1.6 CC(O)C1CCCCN1 RT14152 [0,1,0,1,0,0|1,0,0]=3 559 B9R1.6 O=C(O)C1CCCCN1 LT0384 [0,1,0,1,0,0|1,0,1]=4 560 B9R1.6 O=C(O)C1CNCCO1 YH52809 [0,1,0,1,0,0|1,0,1]=4 561 B9R1.6 O=C(O)[C@H]1CCCCN1 JZ0473 [0,1,0,1,0,0|1,0,1]=4 562 B9R1.6 O=C(O)[C@H]1CCCCN1 LX2188 [0,1,0,1,0,0|1,0,1]=4 563 B9R1.6 OB(O)C1CCCCC1 XJ2694 [0,1,0,1,0,0|2,0,0]=4 564 B9R1.13 O=C(O)CC1CCCC1 HL0662 [0,1,0,1,0,0|1,0,1]=4 565 B9R1.41 CN(C)[C@H]1COC[C@@H]1O YH21849 [0,1,0,1,0,0|1,0,0]=3 566 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O LX2597 [0,1,0,1,0,0|1,0,1]=4 567 B9R1.85 O=C(O)COCC1CC1 RT17500 [0,1,0,1,0,0|0,0,1]=3 568 B9R1.148 CC1(O)CCCCCC1 HL2619 [0,1,0,1,0,0|1,0,0]=3 569 B9R2.65 OCC1C2COCC12 YH66301 [0,0,0,2,0,0|2,0,0]=4 570 B9R2.68 C1CC2CNCC1O2 XJ5696 [0,0,0,2,0,0|1,0,0]=3 571 B9R2.68 C1CC2CNCC1O2 YH51614 [0,0,0,2,0,0|1,0,0]=3 572 B9R2.68 C1CC2COCC1N2 LX3295 [0,0,0,2,0,0|1,0,0]=3 573 B9R2.174 C1COC2(CC2)CN1 CJ2326 [0,0,0,2,0,0|1,0,0]=3 574 B9R2.39 SC1CC2CCC1C2 RT11262 [0,0,0,2,0,0|1,1,0]=4 575 B9R2.3 C1CC2CNCC2C1 XJ6850 [0,0,0,2,0,0|2,0,0]=4 576 B9R2.5 NC1CNCC12CC2 RT17659 [0,0,0,2,0,0|2,0,0]=4