0 B9R0.5 CCCCCC(=O)CCC D91706 [0,0,0,0,0,0|1,0,0]=1 1 B9R0.5 CCCCC[C@@H](O)CCC D91683 [0,0,0,0,0,0|1,0,2]=3 2 B8R0.1 C=CCOC(=O)OCC D89384 [1,0,0,0,0,0|1,0,2]=4 3 B8R0.1 CCCCC(=O)CCC T72667 [1,0,0,0,0,0|0,0,0]=1 4 B8R0.1 CCCC[C@@H](O)CCC D91820 [1,0,0,0,0,0|0,0,2]=3 5 B8R0.1 CCOC(=O)CCCCl D89301 [1,0,0,0,0,0|2,0,0]=3 6 B8R0.1 CCOC(=O)NCCO AT13708 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.1 CC\C=C\C(=O)OCC D80177 [1,0,0,0,0,0|1,0,2]=4 8 B8R0.1 C\C=C\C(=O)CCCC T72492 [1,0,0,0,0,0|0,0,2]=3 9 B8R0.4 CCCCC#CCCO D91816 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.4 CCCCCCCSC D90918 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.4 CCCCOCCCN 29096 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.4 CCCC[SnH4+2]CCCC D90069 [1,0,0,0,0,0|1,0,1]=3 13 B8R0.4 CCCC\C=C\CCO D91844 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.4 CCC\C=C/CCCC D91694 [1,0,0,0,0,0|1,0,0]=2 15 B8R0.4 CCC\C=C\CCCC D91695 [1,0,0,0,0,0|1,0,0]=2 16 B8R0.4 CC\C=C/CCCCO D91845 [1,0,0,0,0,0|2,0,1]=4 17 B8R0.6 CCCCC[C@@H](C)CC T72102 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.6 CCCCOC(=O)CCl D89195 [1,0,0,0,0,0|1,0,0]=2 19 B8R0.6 CCCCOC(=O)CF D90645 [1,0,0,0,0,0|1,0,0]=2 20 B8R0.6 CCCSCC(=O)OC 35926 [1,0,0,0,0,0|3,0,0]=4 21 B8R0.6 COCCOC(=O)CCl D89396 [1,0,0,0,0,0|2,0,0]=3 22 B10R0.1 C=CCCCCC(=O)OCC D86379 [0,1,0,0,0,0|2,0,1]=4 23 B10R0.1 CCCCCCC(=O)CCC D89875 [0,1,0,0,0,0|1,0,0]=2 24 B10R0.1 CCCCCC[C@@H](O)CCC D89845 [0,1,0,0,0,0|1,0,2]=4 25 B10R0.6 CCCCOC(=O)CC(C)=O D88325 [0,1,0,0,0,0|0,0,1]=2 26 B10R0.19 CCOC(=O)[C@@H](N)CCSC F11024 [0,1,0,0,0,0|3,0,0]=4 27 B10R1.11 CCOC(=O)[C@@H]1CCCN1 W15477 [0,0,0,1,0,0|3,0,0]=4 28 B10R1.11 CCOC(=O)[C@H]1CCOC1 70897 [0,0,0,1,0,0|3,0,0]=4 29 B10R1.21 CCCCCC1CCCC1 T72384 [0,0,0,1,0,0|2,0,1]=4 30 B7R0.1 CCC#CCCCC D91806 [2,0,0,0,0,0|0,0,2]=4 31 B7R0.1 CCCC#CCCC D91807 [2,0,0,0,0,0|0,0,2]=4 32 B7R0.1 CCCCCCCC A10542 [2,0,0,0,0,0|0,0,1]=3 33 B7R0.1 CCCCCCCN F17097 [2,0,0,0,0,0|1,0,1]=4 34 B7R0.1 CCCCCCOC D90977 [2,0,0,0,0,0|1,0,1]=4 35 B7R0.1 CCCCNCCN A10255 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.1 CCCCSCCO T71016 [2,0,0,0,0,0|1,1,0]=4 37 B7R0.1 CCCC\C=C\CO D90932 [2,0,0,0,0,0|1,0,1]=4 38 B7R0.1 CCCNCCOC D91418 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.1 CCCOCCCN D92070 [2,0,0,0,0,0|1,0,0]=3 40 B7R0.1 CCC\C=C/CCC D91812 [2,0,0,0,0,0|0,0,1]=3 41 B7R0.1 CCC\C=C\CCC D91813 [2,0,0,0,0,0|0,0,1]=3 42 B7R0.1 CC\C=C/CCCC T71802 [2,0,0,0,0,0|0,0,1]=3 43 B7R0.1 CC\C=C/CCCO D90956 [2,0,0,0,0,0|1,0,1]=4 44 B7R0.1 CC\C=C\CCCC D91811 [2,0,0,0,0,0|0,0,1]=3 45 B7R0.1 C\C=C\CCCCC D91810 [2,0,0,0,0,0|1,0,1]=4 46 B7R0.3 C=C(CC)CCCC D90439 [2,0,0,0,0,0|1,0,0]=3 47 B7R0.3 CCC(=O)NCCO D90897 [2,0,0,0,0,0|2,0,0]=4 48 B7R0.3 CCCC[C@@H](Br)CC D88770 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.3 CCCC[C@@H](C)CC D91318 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.3 CCCNC(=O)CCl D95642 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.3 CCCOC(=O)CN 77506 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.3 CCC\C=C(/C)CC D91421 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.7 CCCC(C)CCC D91347 [2,0,0,0,0,0|1,0,1]=4 54 B7R0.7 CCOC(=O)CC#N C90336 [2,0,0,0,0,0|1,0,1]=4 55 B7R0.7 CCOS(=O)OCC D95289 [2,0,0,0,0,0|2,0,0]=4 56 B7R0.7 CCSC(=O)SCC T71137 [2,0,0,0,0,0|1,1,0]=4 57 B7R0.7 O=C(CCO)CCO 20750 [2,0,0,0,0,0|2,0,0]=4 58 B7R0.4 C=C(C)CCCCC D91350 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.4 CC(=O)NCCCO W12709 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.4 CCOCCC(C)=O D90475 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.4 COCCOC(=O)Cl D89328 [2,0,0,0,0,0|2,0,0]=4 62 B9R0.4 CCCOC(=O)CC(C)=O D88333 [1,1,0,0,0,0|0,0,1]=3 63 B9R0.18 CCCCS(=O)CCCC D89802 [1,1,0,0,0,0|1,0,0]=3 64 B9R0.18 CCCOS(=O)OCCC D89746 [1,1,0,0,0,0|1,0,0]=3 65 B9R0.18 O=C(OCCCl)OCCCl D89189 [1,1,0,0,0,0|2,0,0]=4 66 B9R0.34 CCCC(=O)O[C@@H](C)CC D89025 [1,1,0,0,0,0|0,0,0]=2 67 B9R0.34 C\C=C\C(=O)O[C@@H](C)CC D89364 [1,1,0,0,0,0|0,0,2]=4 68 B9R0.48 C\C=C/C(=O)OCC(C)C D89387 [1,1,0,0,0,0|0,0,2]=4 69 B9R0.66 CCCCC(C)(C)CCC D89813 [1,1,0,0,0,0|1,0,1]=4 70 B9R0.2 CCCCCCCC(C)C D91304 [1,1,0,0,0,0|1,0,1]=4 71 B9R0.2 CCCCCCC[C@H](C)O D97855 [1,1,0,0,0,0|1,0,1]=4 72 B9R0.45 CCCC#CCCCCC D89808 [1,1,0,0,0,0|1,0,1]=4 73 B9R0.45 CCCCCCCCCC S11595 [1,1,0,0,0,0|1,0,1]=4 74 B9R0.45 CCCCCCCCCCl D89217 [1,1,0,0,0,0|1,0,1]=4 75 B9R0.45 CCCCCCCCCN D91670 [1,1,0,0,0,0|1,0,1]=4 76 B9R0.45 CCCCCCCCSC D91326 [1,1,0,0,0,0|1,0,1]=4 77 B9R0.45 CCCCC\C=C/CCO D91738 [1,1,0,0,0,0|1,0,1]=4 78 B9R0.45 CCCC\C=C/CCCC T71292 [1,1,0,0,0,0|1,0,0]=3 79 B9R0.46 CCCCCC[C@@H](O)CC D91682 [1,1,0,0,0,0|1,0,1]=4 80 B9R0.1 C=CC(=O)OCCC(C)C D88346 [1,1,0,0,0,0|0,0,2]=4 81 B9R0.47 CCCCOC(=O)C(N)=O D91833 [1,1,0,0,0,0|1,0,1]=4 82 B9R0.47 CCCCOC(=O)[C@H](C)Br D88736 [1,1,0,0,0,0|0,0,0]=2 83 B11R0.4 CCCCCCCC(=O)CCC D92758 [0,2,0,0,0,0|1,0,0]=3 84 B11R0.4 CCC\C=C\COC(=O)CCC D88749 [0,2,0,0,0,0|0,0,0]=2 85 B11R0.4 C\C=C\C(=O)OCC\C=C\CC D89327 [0,2,0,0,0,0|0,0,2]=4 86 B11R0.81 CCCCCCC(=O)CCCC D92759 [0,2,0,0,0,0|1,0,0]=3 87 B11R0.1 CCOC(=O)C[C@@H](N)CC(C)C D86970 [0,2,0,0,0,0|2,0,0]=4 88 B11R0.6 CC(=O)CC(=O)OCCC(C)C D88329 [0,2,0,0,0,0|0,0,1]=3 89 B11R0.145 CC[C@H](C)C(=O)OCCC(C)C D97785 [0,2,0,0,0,0|0,0,0]=2 90 B11R0.145 C\C=C(\C)C(=O)OCCC(C)C D88384 [0,2,0,0,0,0|0,0,2]=4 91 B11R0.147 CCCCC(=O)OCCC(C)C D91212 [0,2,0,0,0,0|0,0,0]=2 92 B11R0.139 CCCCCC(=O)[C@@H](C)C(C)=O D95234 [0,2,0,0,0,0|1,0,1]=4 93 B11R0.11 CCCCC(=O)[C@@H](O)CCCC D92783 [0,2,0,0,0,0|1,0,0]=3 94 B11R0.140 CCCCO[P+](=O)OCCCC D89625 [0,2,0,0,0,0|1,0,0]=3 95 B9R1.2 CCC1CCCC(C)C1 D90512 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.2 CCC1CCCC(O)C1 AC6164 [1,0,0,1,0,0|0,0,2]=4 97 B9R1.8 CCCC1CCCCC1 D91999 [1,0,0,1,0,0|1,0,1]=4 98 B9R1.8 CCC[C@H]1CCCCN1 F16896 [1,0,0,1,0,0|1,0,1]=4 99 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 81442 [1,0,0,1,0,0|2,0,0]=4 100 B9R1.49 CN1CCCC(=O)CC1 25775 [1,0,0,1,0,0|1,0,0]=3 101 B9R1.69 CC1CCC(O)CC1C F20428 [1,0,0,1,0,0|0,0,2]=4 102 B9R1.73 CCOC(=O)C1CNC1 D87600 [1,0,0,1,0,0|2,0,0]=4 103 B9R1.100 NCCNC(=O)C1CC1 A50620 [1,0,0,1,0,0|2,0,0]=4 104 B9R1.183 CCOC(=O)C1CC1F D86741 [1,0,0,1,0,0|2,0,0]=4 105 B9R1.1 CNC1CCC(=O)CC1 25123 [1,0,0,1,0,0|2,0,0]=4 106 B9R1.11 CNC(=O)C1CCCC1 D76478 [1,0,0,1,0,0|2,0,0]=4 107 B11R1.16 NCCC(=O)N1CCCCC1 F21072 [0,1,0,1,0,0|2,0,0]=4 108 B11R1.16 NCCC(=O)N1CCOCC1 C77971 [0,1,0,1,0,0|2,0,0]=4 109 B11R1.30 CCOC(=O)C[C@H]1CCCO1 F52125 [0,1,0,1,0,0|2,0,0]=4 110 B11R1.180 CCCCCC1=CCCC1=O D84134 [0,1,0,1,0,0|1,0,1]=4 111 B11R1.230 CCCCC1OC(=O)CC1C D91607 [0,1,0,1,0,0|0,0,0]=2