0 B7R0.1 C#CCCCCCC LQ1243 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.1 C=CCCCCC#N HL2868 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.1 C=CCSSCC=C LT4809 [0,0,0,0,0,0|0,0,2]=2 3 B7R0.1 C=CCSSCCC LT3401 [0,0,0,0,0,0|0,0,0]=0 4 B7R0.1 CCCC#CCCC JZ1797 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.1 CCCCCCC#N LQ1245 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.1 CCCCCCCC XJ0405 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.1 CCCCCCCCl LQ1244 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.1 CCCCCCCN XJ0408 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.1 CCCCCCCS HL0937 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.1 CCCCCC[Mg]Cl LQ5137 [0,0,0,0,0,0|4,0,0]=4 11 B7R0.1 CCCCNCCC LQ4205 [0,0,0,0,0,0|2,0,2]=4 12 B7R0.1 CCCCOCCO XJ0413 [0,0,0,0,0,0|2,1,1]=4 13 B7R0.1 CCCCSCC#N XJ6193 [0,0,0,0,0,0|2,0,1]=3 14 B7R0.1 CCCSSCCC LQ1250 [0,0,0,0,0,0|0,0,2]=2 15 B7R0.1 CCC\C=C/CCC LQ3284 [0,0,0,0,0,0|2,0,2]=4 16 B7R0.1 CCC\C=C/CCO JZ4690 [0,0,0,0,0,0|3,0,1]=4 17 B7R0.1 C\C=C\CCCCC XJ0407 [0,0,0,0,0,0|2,0,2]=4 18 B7R0.1 NCCSSCCN LQ0038 [0,0,0,0,0,0|2,0,1]=3 19 B7R0.1 NCCSSCCN LT4716 [0,0,0,0,0,0|2,0,1]=3 20 B7R0.1 OCCSSCCO LQ1989 [0,0,0,0,0,0|2,0,1]=3 21 B6R0.6 C#CCCCCC HL0285 [1,0,0,0,0,0|1,0,2]=4 22 B6R0.6 C=CCCCCCl LQ1525 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.6 C=CCOCC=C LQ1035 [1,0,0,0,0,0|0,1,2]=4 24 B6R0.6 C=CCSCC=C LT3244 [1,0,0,0,0,0|0,0,2]=3 25 B6R0.6 C=CCSSCC LT5765 [1,0,0,0,0,0|0,0,0]=1 26 B6R0.6 CCCC#CCO XJ1342 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.6 CCCCCC#N HL0286 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.6 CCCCCCCl HL1956 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.6 CCCCCCI JZ4066 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.6 CCCCCCO XJ0385 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.6 CCCCCCS XJ0387 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.6 CCCCCNC LT5645 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.6 CCCCC[Mg]Cl JZ2964 [1,0,0,0,0,0|3,0,0]=4 34 B6R0.6 CCCCOCC HL0289 [1,0,0,0,0,0|1,1,1]=4 35 B6R0.6 CCCCOCCl LT4489 [1,0,0,0,0,0|2,1,0]=4 36 B6R0.6 CCCCSC#N HL0290 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.6 CCCCSCC JZ4067 [1,0,0,0,0,0|1,0,1]=3 38 B6R0.6 CCCNCCC RT1163 [1,0,0,0,0,0|1,0,2]=4 39 B6R0.6 CCCSSCC LT5405 [1,0,0,0,0,0|0,0,1]=2 40 B6R0.6 CCCSSSC JZ1910 [1,0,0,0,0,0|1,0,1]=3 41 B6R0.6 CCC\C=C/CO LQ1528 [1,0,0,0,0,0|3,0,0]=4 42 B6R0.6 CCC\C=C\C=O LQ3146 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.6 CCSCSCC RT19812 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.6 CCSSSCC JZ2380 [1,0,0,0,0,0|1,0,1]=3 45 B6R0.6 CC\C=C\CCC HL0123 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.6 C\C=C\SCCC YH55419 [1,0,0,0,0,0|0,0,2]=3 47 B6R0.6 O=CCCCCO YH66094 [1,0,0,0,0,0|3,0,0]=4 48 B6R0.6 OCCSCCO XJ0395 [1,0,0,0,0,0|2,0,1]=4 49 B6R0.6 SCCSCCS JZ2349 [1,0,0,0,0,0|2,0,1]=4 50 B8R0.1 C=CCC(O)CCCC LQ5051 [0,1,0,0,0,0|2,0,0]=3 51 B8R0.4 C=CCCCCCCC HL1481 [0,1,0,0,0,0|2,0,0]=3 52 B8R0.4 C=CCSSSCC=C LT3652 [0,1,0,0,0,0|0,0,2]=3 53 B8R0.4 C=CCSSSCC=C YH19407 [0,1,0,0,0,0|0,0,2]=3 54 B8R0.4 CCCCCSCCO JZ5724 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.4 CCC\C=C\C=C\C=O LT5073 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.4 NCCSCSCCN RT4962 [0,1,0,0,0,0|2,0,1]=4 57 B8R0.4 [NH3+]CCSCSCC[NH3+] RT4963 [0,1,0,0,0,0|2,0,1]=4 58 B8R0.6 C=CC(=O)OCCCC XJ0575 [0,1,0,0,0,0|1,1,1]=4 59 B8R0.6 C=CC(O)CCCCC HL2529 [0,1,0,0,0,0|2,0,0]=3 60 B8R0.7 CC(C)CCCCC=O RT0529 [0,1,0,0,0,0|3,0,0]=4 61 B8R0.7 CCCCCCC(=O)O XJ0376 [0,1,0,0,0,0|3,0,0]=4 62 B8R0.7 CCCCOCC(=O)O HL2310 [0,1,0,0,0,0|2,1,0]=4 63 B8R1.2 C=CC1CC=CCC1 HL1264 [0,0,0,1,0,0|2,0,1]=4 64 B8R1.2 O=CC1CCCCC1 JZ0373 [0,0,0,1,0,0|3,0,0]=4 65 B8R1.2 O=CC1CCCCC1 LT7159 [0,0,0,1,0,0|3,0,0]=4 66 B8R1.5 C=C1CCCCC1Cl RT11015 [0,0,0,1,0,0|3,0,0]=4 67 B8R1.5 CC1CCCCC1=O XJ1009 [0,0,0,1,0,0|3,0,0]=4 68 B8R1.5 CC1CNCCC1=O YH08115 [0,0,0,1,0,0|3,0,0]=4 69 B8R1.8 O=CCC1CCCC1 RT17688 [0,0,0,1,0,0|3,0,0]=4 70 B8R1.8 O=CCC1CCCO1 RT17487 [0,0,0,1,0,0|2,1,0]=4 71 B8R1.8 OCCC1=CC=CS1 LT0210 [0,0,0,1,0,0|2,0,1]=4 72 B8R1.11 CCC1CCCC1=O XJ2821 [0,0,0,1,0,0|3,0,0]=4 73 B8R1.22 O=C1CCCCCC1 LT4672 [0,0,0,1,0,0|3,0,0]=4 74 B8R1.22 O=C1CCCNCC1 XJ5502 [0,0,0,1,0,0|3,0,0]=4 75 B8R1.49 C1=CCCC=CCC1 JZ4626 [0,0,0,1,0,0|2,0,1]=4 76 B8R1.49 C1=CCCC=CCC1 LQ3488 [0,0,0,1,0,0|2,0,1]=4 77 B8R1.49 C1=CCCC=CCC1 LQ3498 [0,0,0,1,0,0|2,0,1]=4 78 B8R1.49 C1=CCCC=CCC1 LQ3501 [0,0,0,1,0,0|2,0,1]=4 79 B8R1.49 C1=CCCC=CCC1 LQ3507 [0,0,0,1,0,0|2,0,1]=4 80 B8R1.49 C1=CCCC=CCC1 XJ6687 [0,0,0,1,0,0|2,0,1]=4 81 B8R1.49 C1=CCCC=CCC1 YH56305 [0,0,0,1,0,0|2,0,1]=4 82 B8R1.49 C1=CCCCCCC1 LQ1558 [0,0,0,1,0,0|2,0,0]=3 83 B5R0.2 C#CCCCC LQ1326 [2,0,0,0,0,0|0,0,2]=4 84 B5R0.2 C=CCCC=C HL0118 [2,0,0,0,0,0|0,0,2]=4 85 B5R0.2 C=CCCCBr XJ1587 [2,0,0,0,0,0|1,0,0]=3 86 B5R0.2 C=CC\C=C\C HL0119 [2,0,0,0,0,0|0,0,2]=4 87 B5R0.2 CCCCC#N LL0427 [2,0,0,0,0,0|1,0,1]=4 88 B5R0.2 CCCCCI HL0274 [2,0,0,0,0,0|1,0,1]=4 89 B5R0.2 CCCCNC LL0434 [2,0,0,0,0,0|1,0,1]=4 90 B5R0.2 CCCCSC HL0277 [2,0,0,0,0,0|1,0,0]=3 91 B5R0.2 CCCC[SnH]=O LQ5214 [2,0,0,0,0,0|2,0,0]=4 92 B5R0.2 CCCOC=O LL0440 [2,0,0,0,0,0|1,1,0]=4 93 B5R0.2 CCCOCCl JZ2364 [2,0,0,0,0,0|1,1,0]=4 94 B5R0.2 CCCSC#N LQ2617 [2,0,0,0,0,0|1,0,1]=4 95 B5R0.2 CCCSCC LT5403 [2,0,0,0,0,0|0,0,1]=3 96 B5R0.2 COCCC=O YH51649 [2,0,0,0,0,0|2,0,0]=4 97 B5R0.2 CSCCC=O LT3092 [2,0,0,0,0,0|2,0,0]=4 98 B5R0.2 CSCCCN XJ2622 [2,0,0,0,0,0|2,0,0]=4 99 B5R0.2 CSCCCO XJ0883 [2,0,0,0,0,0|2,0,0]=4 100 B5R0.2 C\C=C\CCC XJ2577 [2,0,0,0,0,0|0,0,2]=4 101 B7R0.3 C=CCC[C@H](O)CCl YH66482 [1,1,0,0,0,0|2,0,0]=4 102 B7R0.4 C=CCCCC(C)C JZ3497 [1,1,0,0,0,0|1,0,0]=3 103 B7R0.4 CC(C)CCCC=O RT0513 [1,1,0,0,0,0|2,0,0]=4 104 B7R0.4 CCCCCC(N)=O HL0268 [1,1,0,0,0,0|2,0,0]=4 105 B7R0.4 CCCCSC(C)=O LQ1519 [1,1,0,0,0,0|1,0,1]=4 106 B7R0.7 C=CCC(O)CCC JZ2295 [1,1,0,0,0,0|1,0,0]=3 107 B9R0.2 NCCSSCCC(=O)O RT4042 [0,2,0,0,0,0|1,0,1]=4 108 B9R0.2 O=C(O)CCSSCCO RT19778 [0,2,0,0,0,0|1,0,1]=4 109 B9R0.45 C=CCCCCCCCC XJ1413 [0,2,0,0,0,0|2,0,0]=4 110 B9R0.45 CCCCCC\C=C\C=O LQ4109 [0,2,0,0,0,0|2,0,0]=4 111 B9R0.45 CCCCSSCCCC LQ1258 [0,2,0,0,0,0|0,0,2]=4 112 B9R0.46 C=CC(O)CCCCCC JZ5474 [0,2,0,0,0,0|2,0,0]=4 113 B9R0.24 CCC(C)SSC(C)CC LQ2964 [0,2,0,0,0,0|0,0,2]=4 114 B9R0.55 CC(C)CSSCC(C)C LQ1818 [0,2,0,0,0,0|0,0,2]=4 115 B7R1.1 CCC1=CC=CS1 XJ1420 [1,0,0,1,0,0|0,0,2]=4 116 B7R1.1 O=CC1CCCC1 XJ1419 [1,0,0,1,0,0|2,0,0]=4 117 B7R1.1 O=CC1CCCO1 LX2512 [1,0,0,1,0,0|1,1,0]=4 118 B7R1.3 O=C1CCCCC1 LQ0425 [1,0,0,1,0,0|2,0,0]=4 119 B7R1.3 O=C1CCCNC1 YH04125 [1,0,0,1,0,0|2,0,0]=4 120 B7R1.3 O=C1CCCNC1 YH10216 [1,0,0,1,0,0|2,0,0]=4 121 B7R1.3 OC1C=CCCC1 YH66647 [1,0,0,1,0,0|2,0,0]=4 122 B7R1.3 OC1CCCSC1 RT19790 [1,0,0,1,0,0|1,0,1]=4 123 B7R1.4 CC1SCCC1=O LT1812 [1,0,0,1,0,0|2,0,0]=4 124 B7R1.7 C=CCCC1CO1 YH22163 [1,0,0,1,0,0|2,0,0]=4 125 B7R1.7 C=CCC[C@H]1CO1 YH66356 [1,0,0,1,0,0|2,0,0]=4 126 B7R1.24 C1CCCSCC1 RT17551 [1,0,0,1,0,0|0,0,2]=4 127 B9R1.8 C=COC1CCCCC1 LT4678 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.33 C=CCN1CCCC1=O YH50864 [0,1,0,1,0,0|2,0,0]=4 129 B9R1.83 C=CCCCCC1CO1 XJ4548 [0,1,0,1,0,0|2,0,0]=4