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|1,0,0]=2 4 B8R0.1 CCCC[C@@H](O)CCC D91820 [1,0,0,0,0,0|1,0,2]=4 5 B8R0.1 CCOC(=O)CCCCl D89301 [1,0,0,0,0,0|1,0,0]=2 6 B8R0.1 CCOC(=O)NCCO AT13708 [1,0,0,0,0,0|2,0,0]=3 7 B8R0.1 CCOC(=O)\C=N\NC E72500 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.1 CC\C=C\C(=O)OCC D80177 [1,0,0,0,0,0|0,0,2]=3 9 B8R0.1 C\C=C\C(=O)CCCC T72492 [1,0,0,0,0,0|1,0,1]=3 10 B8R0.4 CCCCCC#CCBr D94830 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.4 CCCCCC#CCCl D89416 [1,0,0,0,0,0|2,0,1]=4 12 B8R0.4 CCCCCC#CCO D91880 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.4 CCCCCCCSC D90918 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.4 CCCC[SnH4+2]CCCC D90069 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.4 CCCC\C=C\CCO D91844 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.4 CCC\C=C/CCCC D91694 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.4 CCC\C=C\CCCC D91695 [1,0,0,0,0,0|1,0,1]=3 18 B8R0.4 CC\C=C/CCCCO D91845 [1,0,0,0,0,0|2,0,0]=3 19 B8R0.4 C\C=C\CCCCCC D91716 [1,0,0,0,0,0|1,0,2]=4 20 B8R0.6 C#CCOCC(=O)OC AT18964 [1,0,0,0,0,0|1,0,2]=4 21 B8R0.6 CCCCC[C@@H](C)CC T72102 [1,0,0,0,0,0|1,0,1]=3 22 B8R0.6 CCCCC[C@H](O)CO D90979 [1,0,0,0,0,0|1,0,2]=4 23 B8R0.6 CCCCOC(=O)CCl D89195 [1,0,0,0,0,0|2,0,0]=3 24 B8R0.6 CCCCOC(=O)CF D90645 [1,0,0,0,0,0|2,0,0]=3 25 B8R0.6 CCCSCC(=O)OC 35926 [1,0,0,0,0,0|1,0,0]=2 26 B8R0.6 COCCOC(=O)CCl D89396 [1,0,0,0,0,0|3,0,0]=4 27 B10R0.1 C=CCCCCC(=O)OCC D86379 [0,1,0,0,0,0|0,0,1]=2 28 B10R0.1 C=CCNCCC(=O)OCC 92547 [0,1,0,0,0,0|0,0,2]=3 29 B10R0.1 CCCCCCC(=O)CCC D89875 [0,1,0,0,0,0|1,0,0]=2 30 B10R0.1 CCCCCC[C@@H](O)CCC D89845 [0,1,0,0,0,0|1,0,2]=4 31 B10R0.2 CCOC(=O)\C=C(/N)OCC C10617 [0,1,0,0,0,0|1,0,2]=4 32 B10R0.6 CCCCOC(=O)CC(C)=O D88325 [0,1,0,0,0,0|2,0,1]=4 33 B10R0.19 CCOC(=O)[C@@H](N)CCSC F11024 [0,1,0,0,0,0|1,0,0]=2 34 B10R1.10 CCC[C@H]1CCO[C@@H](C)S1 AC1065 [0,0,0,1,0,0|2,0,1]=4 35 B10R1.11 CCOC(=O)C1=CCCO1 D88118 [0,0,0,1,0,0|1,0,2]=4 36 B10R1.11 CCOC(=O)C1SCCS1 D89994 [0,0,0,1,0,0|2,0,0]=3 37 B10R1.11 CCOC(=O)[C@@H]1CCCN1 W15477 [0,0,0,1,0,0|1,0,0]=2 38 B10R1.11 CCOC(=O)[C@H]1CCOC1 70897 [0,0,0,1,0,0|1,0,0]=2 39 B10R1.21 CCCCCC1CCCC1 T72384 [0,0,0,1,0,0|2,0,1]=4 40 B7R0.1 CC#CCCCCC D91805 [2,0,0,0,0,0|0,0,2]=4 41 B7R0.1 CCC#CCCCC D91806 [2,0,0,0,0,0|0,0,2]=4 42 B7R0.1 CCCCCCCC A10542 [2,0,0,0,0,0|0,0,1]=3 43 B7R0.1 CCCCCCCN F17097 [2,0,0,0,0,0|1,0,1]=4 44 B7R0.1 CCCCCCOC D90977 [2,0,0,0,0,0|0,0,1]=3 45 B7R0.1 CCCCCON=O D88264 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.1 CCCC\C=C\CO D90932 [2,0,0,0,0,0|1,0,1]=4 47 B7R0.1 CCCNCCOC D91418 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.1 CCC\C=C/CCC D91812 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.1 CCC\C=C\CCC D91813 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.1 CCNCCCCO D90525 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.1 CCNCCNCC F15441 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.1 CC\C=C/CCCC T71802 [2,0,0,0,0,0|0,0,1]=3 53 B7R0.1 CC\C=C/CCCO D90956 [2,0,0,0,0,0|1,0,1]=4 54 B7R0.1 CC\C=C\CCCC D91811 [2,0,0,0,0,0|0,0,1]=3 55 B7R0.1 CNCCCCOC AT13062 [2,0,0,0,0,0|1,0,1]=4 56 B7R0.1 C\C=C\CCCCC D91810 [2,0,0,0,0,0|0,0,1]=3 57 B7R0.3 C=C(CC)CCCC D90439 [2,0,0,0,0,0|1,0,0]=3 58 B7R0.3 CCC(=O)NCCO D90897 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.3 CCCC[C@@H](Br)CC D88770 [2,0,0,0,0,0|1,0,1]=4 60 B7R0.3 CCCC[C@@H](C)CC D91318 [2,0,0,0,0,0|1,0,1]=4 61 B7R0.3 CCCNC(=O)CCl D95642 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.3 CCCOC(=O)CN 77506 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.3 CCC\C=C(/C)CC D91421 [2,0,0,0,0,0|1,0,1]=4 64 B7R0.3 COC(=O)NCCO AT13704 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.3 C\C=C\CC(=O)OC D92089 [2,0,0,0,0,0|0,0,2]=4 66 B7R0.3 [C-]#[N+]CCC(=O)OC D87661 [2,0,0,0,0,0|1,0,1]=4 67 B7R0.7 CCOC(=O)CC#N C90336 [2,0,0,0,0,0|1,0,1]=4 68 B7R0.7 CCOS(=O)OCC D95289 [2,0,0,0,0,0|2,0,0]=4 69 B7R0.7 CCSC(=O)SCC T71137 [2,0,0,0,0,0|1,1,0]=4 70 B7R0.4 C=C(C)CCCCC D91350 [2,0,0,0,0,0|1,0,0]=3 71 B7R0.4 CC(=O)NCCCO W12709 [2,0,0,0,0,0|2,0,0]=4 72 B7R0.4 CCCC#CC(=O)O D90924 [2,0,0,0,0,0|0,0,2]=4 73 B7R0.4 CCCCCC(C)C D91346 [2,0,0,0,0,0|1,0,1]=4 74 B7R0.4 CCCCC[C@H](C)Cl D89310 [2,0,0,0,0,0|1,0,1]=4 75 B7R0.4 CCCCC[C@H](C)N E70476 [2,0,0,0,0,0|1,0,1]=4 76 B7R0.4 CCCCC[C@H](C)O D97162 [2,0,0,0,0,0|0,0,2]=4 77 B7R0.4 CCOCCC(=O)O F11739 [2,0,0,0,0,0|1,0,0]=3 78 B7R0.4 CCOCCC(C)=O D90475 [2,0,0,0,0,0|1,0,0]=3 79 B7R0.4 NCCCCC(=O)O T70410 [2,0,0,0,0,0|1,0,0]=3 80 B7R0.4 O=C(O)CCCCO C72352 [2,0,0,0,0,0|1,0,0]=3 81 B9R0.18 CCCCS(=O)CCCC D89802 [1,1,0,0,0,0|2,0,0]=4 82 B9R0.18 CCCOS(=O)OCCC D89746 [1,1,0,0,0,0|2,0,0]=4 83 B9R0.18 O=C(OCCCl)OCCCl D89189 [1,1,0,0,0,0|2,0,0]=4 84 B9R0.34 CCCC(=O)O[C@@H](C)CC D89025 [1,1,0,0,0,0|2,0,0]=4 85 B9R0.35 CCOC(=N)C(=O)OCC 12459 [1,1,0,0,0,0|1,0,1]=4 86 B9R0.2 CCCCCCCC(C)C D91304 [1,1,0,0,0,0|1,0,1]=4 87 B9R0.2 CCCCCCC[C@H](C)O D97855 [1,1,0,0,0,0|1,0,1]=4 88 B9R0.2 CCCCC\C=C\C(C)=O D91739 [1,1,0,0,0,0|1,0,1]=4 89 B9R0.45 CCCC#CCCCCC D89808 [1,1,0,0,0,0|1,0,1]=4 90 B9R0.45 CCCCCC#CCCO D91697 [1,1,0,0,0,0|1,0,1]=4 91 B9R0.45 CCCCCCCCCC S11595 [1,1,0,0,0,0|1,0,1]=4 92 B9R0.45 CCCCCCCCCCl D89217 [1,1,0,0,0,0|1,0,1]=4 93 B9R0.45 CCCCCCCCCN D91670 [1,1,0,0,0,0|1,0,1]=4 94 B9R0.45 CCCCCCCCSC D91326 [1,1,0,0,0,0|1,0,1]=4 95 B9R0.45 CCCCCC\C=C\CO D91737 [1,1,0,0,0,0|2,0,0]=4 96 B9R0.45 CCCCC\C=C/CCO D91738 [1,1,0,0,0,0|1,0,0]=3 97 B9R0.45 CCCC\C=C/CCCC T71292 [1,1,0,0,0,0|1,0,1]=4 98 B9R0.46 CCCCCCC(=O)CC D91660 [1,1,0,0,0,0|1,0,1]=4 99 B9R0.46 CCCCCC[C@@H](O)CC D91682 [1,1,0,0,0,0|1,0,1]=4 100 B9R0.20 CCCCCC(C)(C)CC D89812 [1,1,0,0,0,0|1,0,1]=4 101 B9R0.47 CCCCC[C@H](O)C(C)C D91351 [1,1,0,0,0,0|0,0,2]=4 102 B9R0.47 CCCCOC(=O)[C@H](C)Br D88736 [1,1,0,0,0,0|1,0,0]=3 103 B11R0.4 CCCCCCCC(=O)CCC D92758 [0,2,0,0,0,0|1,0,0]=3 104 B11R0.4 CCC\C=C\COC(=O)CCC D88749 [0,2,0,0,0,0|1,0,1]=4 105 B11R0.5 CCOC(=O)CC(=O)CCOC D88169 [0,2,0,0,0,0|0,0,1]=3 106 B11R0.81 CCCCCCC(=O)CCCC D92759 [0,2,0,0,0,0|1,0,0]=3 107 B11R0.1 CCOC(=O)C[C@@H](N)CC(C)C D86970 [0,2,0,0,0,0|0,0,0]=2 108 B11R0.1 CCOC(=O)C[C@H](C)OC(C)=O D88336 [0,2,0,0,0,0|1,0,1]=4 109 B11R0.145 CC[C@H](C)C(=O)OCCC(C)C D97785 [0,2,0,0,0,0|2,0,0]=4 110 B11R0.147 CCCCC(=O)OCCC(C)C D91212 [0,2,0,0,0,0|2,0,0]=4 111 B11R0.139 CCCCCC(=O)[C@@H](C)C(C)=O D95234 [0,2,0,0,0,0|1,0,1]=4 112 B11R0.11 CCCCC(=O)[C@@H](O)CCCC D92783 [0,2,0,0,0,0|1,0,0]=3 113 B11R0.140 CCCCO[P+](=O)OCCCC D89625 [0,2,0,0,0,0|2,0,0]=4 114 B9R1.33 O=C1OCCN1CCO W16065 [1,0,0,1,0,0|2,0,0]=4 115 B9R1.49 CN1CCCC(=O)CC1 25775 [1,0,0,1,0,0|2,0,0]=4 116 B9R1.73 CCOC(=O)C1CNC1 D87600 [1,0,0,1,0,0|1,0,0]=3 117 B9R1.183 CCOC(=O)C1CC1F D86741 [1,0,0,1,0,0|1,0,0]=3 118 B9R1.1 CCC1CCC(C)CC1 T72381 [1,0,0,1,0,0|1,0,1]=4 119 B9R1.1 CCC1CCC(N)CC1 AT14233 [1,0,0,1,0,0|1,0,1]=4 120 B9R1.1 CNC1CCC(=O)CC1 25123 [1,0,0,1,0,0|1,0,0]=3 121 B9R1.3 C[C@H]1CNCC(=O)N1C C91374 [1,0,0,1,0,0|2,0,0]=4 122 B9R1.11 CNC(=O)C1CCCC1 D76478 [1,0,0,1,0,0|1,0,0]=3 123 B9R1.79 COC(=O)C=C1CCC1 A10070 [1,0,0,1,0,0|0,0,2]=4 124 B11R1.16 CCOC(=O)N1CC=CCC1 E10084 [0,1,0,1,0,0|0,0,2]=4 125 B11R1.16 CCOC(=O)[C@@H]1CC=CCC1 D89336 [0,1,0,1,0,0|0,0,1]=3 126 B11R1.16 CCOC(=O)[C@@H]1COCCN1 77676 [0,1,0,1,0,0|1,0,0]=3 127 B11R1.16 NCCC(=O)N1CCCCC1 F21072 [0,1,0,1,0,0|2,0,0]=4 128 B11R1.24 NCCCN1CCNC(=O)C1 AT13747 [0,1,0,1,0,0|2,0,0]=4 129 B11R1.30 CCOC(=O)C[C@H]1CCCO1 F52125 [0,1,0,1,0,0|0,0,0]=2 130 B11R1.180 CCCCCC1=CCCC1=O D84134 [0,1,0,1,0,0|1,0,0]=3 131 B11R1.230 CCCCC1OC(=O)CC1C D91607 [0,1,0,1,0,0|1,0,0]=3