0 B14R0.337 CCCCCCCCCCCC(=O)NC XJ4943 [0,0,0,0,0,0|1,0,0]=1 1 B14R0.337 CCCCCCCCCCCC(=O)NN HL2927 [0,0,0,0,0,0|2,0,0]=2 2 B14R0.337 CCCCCCCCCCCC(=O)OC XJ0420 [0,0,0,0,0,0|0,0,0]=0 3 B13R0.54 CC(C)CCCCCCCCCCO RT1282 [1,0,0,0,0,0|2,0,1]=4 4 B13R0.54 CCCCCCCCCCCC(=O)O HL1568 [1,0,0,0,0,0|0,0,0]=1 5 B13R0.54 CCCCCCCCCCCC(C)O HL0961 [1,0,0,0,0,0|0,0,2]=3 6 B13R0.54 O=C(O)CCCCCCCCCCBr HL2405 [1,0,0,0,0,0|1,0,0]=2 7 B13R0.147 CCCCCCCCCCC(=O)OC JZ4733 [1,0,0,0,0,0|0,0,0]=1 8 B13R0.336 C#CCCCCCCCCCCCC XJ1348 [1,0,0,0,0,0|1,0,2]=4 9 B13R0.336 CCCCCCCCCCCCC=O LQ3433 [1,0,0,0,0,0|2,0,1]=4 10 B13R0.336 CCCCCCCCCCCCCC LQ1261 [1,0,0,0,0,0|1,0,1]=3 11 B13R0.336 CCCCCCCCCCCCCO HL1410 [1,0,0,0,0,0|2,0,1]=4 12 B13R0.336 CCCCCCCCCCCCNC LQ3244 [1,0,0,0,0,0|1,0,1]=3 13 B13R0.336 CCCCCCCCCCCCSC HL2570 [1,0,0,0,0,0|0,1,1]=3 14 B13R0.336 CCCCCCCCCCCC[Mg]Br JZ5066 [1,0,0,0,0,0|2,0,1]=4 15 B13R0.336 CCCCCCCCCC\C=C\C=O LT5115 [1,0,0,0,0,0|2,0,1]=4 16 B13R0.336 CCCCCCCCCC\C=C\CO XJ6314 [1,0,0,0,0,0|2,0,1]=4 17 B15R0.81 COC(=O)CCCCCCCCCCCN RT1441 [0,1,0,0,0,0|0,0,0]=1 18 B15R0.366 C=COC(=O)CCCCCCCCCCC LQ2092 [0,1,0,0,0,0|0,0,1]=2 19 B15R0.366 CCCCCCCCCCOC(=O)CCC LQ2892 [0,1,0,0,0,0|2,0,0]=3 20 B15R0.3221 CCCCCCCCCC(O)CC(=O)OC RT13930 [0,1,0,0,0,0|0,0,0]=1 21 B12R0.5 C=CCCCCCCCCCCC XJ2168 [2,0,0,0,0,0|0,0,1]=3 22 B12R0.5 CCCCCCCCCCCCBr YH34518 [2,0,0,0,0,0|1,0,1]=4 23 B12R0.5 CCCCCCCCCCCCC LQ1259 [2,0,0,0,0,0|0,0,1]=3 24 B12R0.5 CCCCCCCCCCCCI LQ2652 [2,0,0,0,0,0|1,0,1]=4 25 B12R0.5 CCCCCCCCCCCCO HL1399 [2,0,0,0,0,0|0,0,1]=3 26 B12R0.5 CCCCCCCCCCCCS HL1401 [2,0,0,0,0,0|0,1,1]=4 27 B12R0.5 CCCCCCCCCCCC[NH3+] LQ1538 [2,0,0,0,0,0|1,0,1]=4 28 B12R0.5 CCCCCCNCCCCCC HL1572 [2,0,0,0,0,0|1,0,1]=4 29 B12R0.5 OCCCCCCCCCCCBr XJ1851 [2,0,0,0,0,0|1,0,1]=4 30 B12R0.5 SCCCCCCCCCCCO YH16408 [2,0,0,0,0,0|1,0,1]=4 31 B12R0.234 C#CCCCCCCCCC(=O)O HL2349 [2,0,0,0,0,0|0,0,2]=4 32 B12R0.234 CC#CCCCCCCCC(=O)O RT1130 [2,0,0,0,0,0|0,0,2]=4 33 B12R0.234 CCCCCCCCCCC(=O)Cl JZ5190 [2,0,0,0,0,0|1,0,0]=3 34 B12R0.234 CCCCCCCCCCC(=O)O HL1386 [2,0,0,0,0,0|0,0,0]=2 35 B12R0.234 CCCCCCCCCCN(C)C XJ1599 [2,0,0,0,0,0|2,0,0]=4 36 B12R0.234 CCCCCCCCCOC(C)=O HL1571 [2,0,0,0,0,0|1,0,0]=3 37 B12R0.234 O=C(O)CCCCCCCCCBr XJ5510 [2,0,0,0,0,0|1,0,0]=3 38 B12R0.234 O=C(O)CCCCCCCCCO LQ1891 [2,0,0,0,0,0|1,0,0]=3 39 B12R0.248 CCCCCCCCCC(=O)OC LL0419 [2,0,0,0,0,0|0,0,0]=2 40 B12R0.248 COC(=O)CCCCCCCCO RT0164 [2,0,0,0,0,0|1,0,0]=3 41 B14R0.68 O=C(O)CCCCCCCCCC(=O)O HL2030 [1,1,0,0,0,0|1,0,1]=4 42 B14R0.88 CCCCCCCCCCCS(=O)(=O)[O-] HL3045 [1,1,0,0,0,0|1,0,1]=4 43 B14R0.88 CCCCCCCCCCSS(C)(=O)=O RT17801 [1,1,0,0,0,0|2,0,0]=4 44 B14R0.340 CCCCCCCCCC[C@H](N)C(=O)O SY0021 [1,1,0,0,0,0|0,0,0]=2 45 B14R0.391 CCCCCCCCCC(O)CC(=O)O RT0639 [1,1,0,0,0,0|0,0,0]=2 46 B14R0.394 CC(C)CCCCCCCCCCCO RT0995 [1,1,0,0,0,0|1,0,1]=4 47 B14R0.394 CCCCCCCCCCCCB(O)O HL2487 [1,1,0,0,0,0|1,0,1]=4 48 B14R0.394 CCCCCCCCCCCCC(C)=O LQ2120 [1,1,0,0,0,0|0,0,0]=2 49 B14R0.394 CCCCCCCCCCCCC(C)Br LL1334 [1,1,0,0,0,0|1,0,1]=4 50 B14R0.394 CCCCCCCCCCCCN(C)C XJ0440 [1,1,0,0,0,0|2,0,0]=4 51 B14R0.394 NCCCCCCCCCCCC(=O)O LQ1337 [1,1,0,0,0,0|0,0,0]=2 52 B14R0.432 CCOC(=O)CCCCCCCC(=O)O RT13845 [1,1,0,0,0,0|1,0,1]=4 53 B14R0.82 CCCCCCCCC(O)CC(=O)OC RT1167 [1,1,0,0,0,0|0,0,0]=2 54 B14R0.392 CCCCCCCCCCCCCCC LQ1262 [1,1,0,0,0,0|1,0,1]=4 55 B14R0.392 CCCCCCCCCCCCCCN XJ1997 [1,1,0,0,0,0|1,0,1]=4 56 B14R0.392 CCCCCCCCCCCCCCO HL1411 [1,1,0,0,0,0|1,0,1]=4 57 B14R0.392 CCCCCCCCCCCCCCS HL2131 [1,1,0,0,0,0|1,0,1]=4 58 B16R0.221 CCCCCCCCCCCCCC(=O)OC HL1480 [0,2,0,0,0,0|0,0,0]=2 59 B16R0.661 CCCCCCCCCCCC(=O)NCCO XJ6116 [0,2,0,0,0,0|1,0,0]=3 60 B16R0.661 CCCCCCCCCCCC(=O)OCCO XJ3504 [0,2,0,0,0,0|0,0,0]=2 61 B16R1.8816 O=C1CCCCCCCCCCCCCC1 XJ0862 [0,1,0,1,0,0|1,0,0]=3 62 B16R1.38270 CCCCCCC1C(=O)CCC1C(=O)OC XJ5269 [0,1,0,1,0,0|0,0,1]=3 63 B16R1.26934 CCCCCC1C(=O)CCC1CC(=O)OC LQ4447 [0,1,0,1,0,0|0,0,1]=3