0 B9R0.21 CCC(=O)NOC(C)(C)C S287849 [0,0,0,0,0,0|3,0,0]=3 1 B9R0.21 COC(=O)C#CC(C)(C)C T330116 [0,0,0,0,0,0|2,0,2]=4 2 B9R0.21 COC(=O)CSC(C)(C)C EME00019 [0,0,0,0,0,0|3,0,0]=3 3 B8R0.9 C=CC(=O)OCC(C)O S511951 [1,0,0,0,0,0|1,0,2]=4 4 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [1,0,0,0,0,0|2,0,0]=3 5 B8R0.9 CCC(=O)CCC(=O)O S574090 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.9 CCC(=O)COC(=O)C S362409 [1,0,0,0,0,0|1,0,2]=4 7 B8R0.9 CCC(O)CCC(C)C CDS000278 [1,0,0,0,0,0|0,0,2]=3 8 B8R0.21 CCCCCC(C)(C)O S431567 [1,0,0,0,0,0|0,0,1]=2 9 B8R0.21 CCCCSC(C)(C)C S570575 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.29 CC(=O)CC[N+](C)(C)C S915017 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [1,0,0,0,0,0|3,0,0]=4 13 B8R0.29 CC(C)(N)CCC(=O)O T160458 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [1,0,0,0,0,0|1,0,2]=4 15 B8R0.29 CC(C)NCC(C)(C)O S509078 [1,0,0,0,0,0|2,0,1]=4 16 B10R0.37 COC(=O)C(O)CC(C)(C)C CDS021305 [0,1,0,0,0,0|2,0,0]=3 17 B10R0.92 CC(C)C(=O)NOC(C)(C)C S304239 [0,1,0,0,0,0|3,0,0]=4 18 B10R0.109 CCOC(=O)C#CC(C)(C)C T303569 [0,1,0,0,0,0|1,0,2]=4 19 B10R0.115 CC(CO)CCC(C)(O)CO S432962 [0,1,0,0,0,0|2,0,1]=4 20 B10R0.115 CCC(C)CCC(C)(O)CC S563048 [0,1,0,0,0,0|1,0,1]=3 21 B10R1.55 CC(C)(C)C1=CC(=O)CC1 T214434 [0,0,0,1,0,0|1,0,2]=4 22 B10R1.55 CC(C)(C)C1NCC(=O)N1 PH009486 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.147 CC1(CCC(=O)C(=O)C1)C PH008262 [0,0,0,1,0,0|2,0,1]=4 24 B10R1.302 CC1(CC=CC(=O)CC1)C T202908 [0,0,0,1,0,0|1,0,2]=4 25 B10R1.302 C[N+]1(CCNC(=O)CC1)C T281166 [0,0,0,1,0,0|3,0,0]=4 26 B10R1.302 O=C1CCCS(=O)(=O)CC1 T318825 [0,0,0,1,0,0|2,0,1]=4 27 B8R0.24 C=C(CO)CC(C)(C)C S448338 [0,0,0,0,1,0|3,0,0]=4 28 B8R0.24 CC(C)(C)NC(=O)CI PH000979 [0,0,0,0,1,0|3,0,0]=4 29 B8R0.24 CC(C)(C)OC(=O)CN T243442 [0,0,0,0,1,0|3,0,0]=4 30 B8R0.24 CNC(=O)OC(C)(C)C SYX00012 [0,0,0,0,1,0|3,0,0]=4 31 B10R0.60 CCC(=O)OCC[N+](C)(C)C S442631 [0,0,0,0,0,1|2,0,0]=3 32 B10R0.60 CNC(=O)CCNC(C)(C)C PH012675 [0,0,0,0,0,1|2,0,0]=3 33 B10R0.60 COC(=O)CCN[N+](C)(C)C S196320 [0,0,0,0,0,1|3,0,0]=4 34 B7R0.3 C(=C(/C)\CC)\CCO T295590 [2,0,0,0,0,0|1,0,1]=4 35 B7R0.3 C=C(CC)CCCC CDS000215 [2,0,0,0,0,0|1,0,0]=3 36 B7R0.3 CCCCC(N)CC CDS021471 [2,0,0,0,0,0|1,0,1]=4 37 B7R0.3 CCCNC(=O)CCl OTV000047 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.3 CCCOC(=O)CBr PH011324 [2,0,0,0,0,0|2,0,0]=4 39 B7R0.3 CCCOC(=O)CCl S431443 [2,0,0,0,0,0|2,0,0]=4 40 B7R0.3 CCCOC(=O)CN PH019063 [2,0,0,0,0,0|2,0,0]=4 41 B7R0.3 CCOCC(=O)OC EME00071 [2,0,0,0,0,0|2,0,0]=4 42 B7R0.3 CCSCS(=O)CC S697834 [2,0,0,0,0,0|2,0,0]=4 43 B7R0.3 CNC(=O)OCCO S392650 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.3 CNCCC(=O)NC CBR01261 [2,0,0,0,0,0|2,0,0]=4 45 B7R0.3 NNC(=O)CCCO CDS001562 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.4 CC/C=C/CC(C)C R289604 [2,0,0,0,0,0|0,0,1]=3 47 B7R0.4 CCCCCC(C)Cl CDS000285 [2,0,0,0,0,0|1,0,1]=4 48 B7R0.4 CCCCSC(C)C S570605 [2,0,0,0,0,0|1,0,1]=4 49 B7R0.4 CCCNC[C@@H](C)O PH016360 [2,0,0,0,0,0|1,0,1]=4 50 B7R0.4 CCCSCC(C)C S547131 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.4 COCCCC(C)O S671169 [2,0,0,0,0,0|1,0,1]=4 52 B7R0.6 CC(C)CCC(=N)N CBR00806 [2,0,0,0,0,0|2,0,0]=4 53 B7R0.6 CC(C)CCC(=N)N PH014985 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.6 CC(C)CCC(=O)Cl PH015411 [2,0,0,0,0,0|1,0,0]=3 55 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [2,0,0,0,0,0|1,0,1]=4 56 B7R0.6 CC(C)CC[C@@H](C)N S408158 [2,0,0,0,0,0|1,0,1]=4 57 B7R0.6 CC(C)COC(=O)N S362840 [2,0,0,0,0,0|2,0,0]=4 58 B7R0.6 CC(C)SCC(=O)O OTV000315 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.6 CN(C)CCC(=O)O CDS000423 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.6 CN(C)CCC(=O)O CDS013778 [2,0,0,0,0,0|2,0,0]=4 61 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [2,0,0,0,0,0|2,0,0]=4 62 B7R0.8 CCCC[N+](C)(C)C S949825 [2,0,0,0,0,0|2,0,0]=4 63 B7R0.8 CCNCC(C)(C)O S373400 [2,0,0,0,0,0|1,0,0]=3 64 B7R0.8 CNCCC(C)(C)O CBR00149 [2,0,0,0,0,0|1,0,0]=3 65 B9R0.7 C=C(C)C(=O)NCC(C)O ANV00013 [1,1,0,0,0,0|1,0,1]=4 66 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [1,1,0,0,0,0|1,0,1]=4 67 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [1,1,0,0,0,0|0,0,0]=2 68 B9R0.7 CC(C)CCC(=O)C(Cl)Cl R462357 [1,1,0,0,0,0|1,0,0]=3 69 B9R0.7 CC(C)NNC(=O)C(C)C PH008978 [1,1,0,0,0,0|2,0,0]=4 70 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [1,1,0,0,0,0|1,0,0]=3 71 B9R0.43 CCC(CC)CCC(C)O S414557 [1,1,0,0,0,0|1,0,1]=4 72 B9R0.64 CCC(C)(O)CCC(C)C S504955 [1,1,0,0,0,0|0,0,2]=4 73 B9R0.64 CCS(=O)(=O)CCN(C)C T163368 [1,1,0,0,0,0|2,0,0]=4 74 B9R0.64 CCS(=O)(=O)CCN(C)C T163376 [1,1,0,0,0,0|2,0,0]=4 75 B9R0.3 CCCCC(O)C(C)(C)C S416975 [1,1,0,0,0,0|1,0,1]=4 76 B9R0.56 CC(C)CCCC(C)(C)O CDS001576 [1,1,0,0,0,0|0,0,1]=3 77 B9R0.56 CN(C)CCCC(C)(C)O PH012656 [1,1,0,0,0,0|1,0,1]=4 78 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O CDS005404 [1,1,0,0,0,0|2,0,0]=4 79 B9R0.57 CC(CC(C)(C)N)C(=O)O T160466 [1,1,0,0,0,0|2,0,0]=4 80 B11R0.119 COC(=O)CC(=O)CC(C)(C)C PH015912 [0,1,0,0,0,1|2,0,0]=4 81 B11R0.180 CCCC(=O)OCC[N+](C)(C)C R278742 [0,1,0,0,0,1|2,0,0]=4 82 B11R0.319 CC(C)(C)COC(=O)C(C)(C)C R279188 [0,2,0,0,0,0|2,0,0]=4 83 B11R0.272 CCC(C)(O)CCC(C)(O)CC S573310 [0,2,0,0,0,0|0,0,2]=4 84 B9R1.1 CCC1CCC(CC1)O S504939 [1,0,0,1,0,0|1,0,1]=4 85 B9R1.1 CCN1CCC(CC1)C S647713 [1,0,0,1,0,0|2,0,0]=4 86 B9R1.1 CCN1CCC(CC1)O CDS021469 [1,0,0,1,0,0|2,0,0]=4 87 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [1,0,0,1,0,0|1,0,1]=4 88 B9R1.10 CN1CCC(CC1)(C)O CDS020686 [1,0,0,1,0,0|2,0,0]=4 89 B9R1.49 C=C1CCCC(CC1)C T170666 [1,0,0,1,0,0|1,0,0]=3 90 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [1,0,0,1,0,0|2,0,0]=4 91 B9R1.49 CN1CCNC(=O)CC1 T298867 [1,0,0,1,0,0|2,0,0]=4 92 B9R1.69 CC1CC(CCC1O)O PH007017 [1,0,0,1,0,0|0,0,2]=4 93 B9R1.69 CC1CCC(=O)C(C1)C T295450 [1,0,0,1,0,0|0,0,0]=2 94 B9R1.69 CC1CCC(C(C1)C)O S436828 [1,0,0,1,0,0|0,0,2]=4 95 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [1,0,0,1,0,0|1,0,0]=3 96 B9R1.185 CC1(CC1C(=O)NN)C CBR01561 [1,0,0,1,0,0|2,0,0]=4 97 B9R1.185 CCC(=O)C1CC1(C)C CDS023554 [1,0,0,1,0,0|0,0,0]=2 98 B9R1.148 CC1(CCCCCC1)O S411949 [1,0,0,1,0,0|0,0,1]=3 99 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,0,0,1,1,0|2,0,0]=4 100 B9R1.36 CC1CC(NC1=O)(C)C CBR01662 [0,0,0,1,1,0|2,0,0]=4 101 B11R1.19 C[Si](C)(C)C1CCC(=O)CC1 S764620 [0,0,0,1,0,1|1,1,0]=4 102 B11R1.866 COC(=O)C1CSC(N1)(C)C PH009597 [0,0,0,1,0,1|2,0,0]=4 103 B11R1.1361 CC1CC(CC(=O)C1=O)(C)C S17354 [0,1,0,1,0,0|1,0,1]=4 104 B11R1.1361 CC1C[N+](CC(C1=O)C)(C)C T162272 [0,1,0,1,0,0|2,0,0]=4 105 B11R1.566 CC1=CCC(CCC1=O)(C)C T202800 [0,1,0,1,0,0|1,0,1]=4 106 B11R2.1077 CC1(CCC(=O)C2C1O2)C T210404 [0,0,0,2,0,0|2,0,0]=4 107 B7R0.2 C=C(CO)CC(C)C T296279 [1,0,0,0,1,0|2,0,0]=4 108 B7R0.2 CC(C)CC(=O)C#N R260371 [1,0,0,0,1,0|1,0,1]=4 109 B7R0.2 CC(C)OC(=O)CS S593931 [1,0,0,0,1,0|2,0,0]=4 110 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,0,0,0,1,0|1,0,0]=3 111 B7R0.2 CCC(O)CC(C)C S447455 [1,0,0,0,1,0|0,0,2]=4 112 B7R0.2 CCC(O)CC(C)O PH001987 [1,0,0,0,1,0|0,0,2]=4 113 B7R0.2 COC(=O)CC(C)Cl S559458 [1,0,0,0,1,0|2,0,0]=4 114 B7R0.2 COC(=O)NC(C)C PH006940 [1,0,0,0,1,0|2,0,0]=4 115 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [1,0,0,0,1,0|0,1,0]=3 116 B7R0.9 CC(C)CC(C)(C)O S679178 [1,0,0,0,1,0|1,0,1]=4 117 B7R0.14 CC(C)(O)C(=O)NN S677418 [0,0,0,0,2,0|2,0,0]=4 118 B9R0.1 CC(C)CCOC(=O)CCl S431494 [1,0,0,0,0,1|1,0,0]=3 119 B9R0.1 CC(C)CCOC(=O)CS S570311 [1,0,0,0,0,1|1,0,0]=3 120 B9R0.1 CCC(C)CCCC(C)C S765406 [1,0,0,0,0,1|1,0,1]=4