0 B19R0.149 C#CCCCCCCCCCCCCCCCC(=O)O Amb19930518 [0,0,0,0,0,0|0,0,2]=2 1 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)Cl Amb16232724 [0,0,0,0,0,0|1,0,0]=1 2 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O Amb2708782 [0,0,0,0,0,0|0,0,0]=0 3 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O Amb34195662 [0,0,0,0,0,0|0,0,0]=0 4 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb20246452 [0,0,0,0,0,0|0,0,1]=1 5 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb21962914 [0,0,0,0,0,0|0,0,1]=1 6 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb22276139 [0,0,0,0,0,0|0,0,1]=1 7 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb6366566 [0,0,0,0,0,0|0,0,1]=1 8 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb8516681 [0,0,0,0,0,0|0,0,1]=1 9 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb8517289 [0,0,0,0,0,0|0,0,1]=1 10 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] Amb9787727 [0,0,0,0,0,0|0,0,1]=1 11 B19R0.149 CCCCCCCCCCCCCCCCCC(C)=O Amb6366421 [0,0,0,0,0,0|1,0,0]=1 12 B19R0.149 CCCCCCCCCCCCCCCCCC(C)N Amb21953726 [0,0,0,0,0,0|2,0,1]=3 13 B19R0.149 CCCCCCCCCCCCCCCCNC(C)=O Amb3734342 [0,0,0,0,0,0|2,0,0]=2 14 B19R0.149 CCCCCCCCCCCCCCCCOC(=O)Cl Amb19944676 [0,0,0,0,0,0|2,0,0]=2 15 B19R0.149 CCCCCCCCCCCCCCCCOC(C)=O Amb9787518 [0,0,0,0,0,0|2,0,0]=2 16 B19R0.149 CCCCCCCCCCCCC\C=C\C=C\C(=O)O Amb22001612 [0,0,0,0,0,0|0,0,4]=4 17 B19R0.149 CCCCCCCCCCC\C=C\CCCCC(=O)O Amb22732392 [0,0,0,0,0,0|0,0,2]=2 18 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O Amb22432561 [0,0,0,0,0,0|0,0,2]=2 19 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)O Amb6600107 [0,0,0,0,0,0|0,0,2]=2 20 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)[O-] Amb19960036 [0,0,0,0,0,0|0,0,3]=3 21 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(=O)[O-] Amb8514496 [0,0,0,0,0,0|0,0,3]=3 22 B19R0.149 CCCCCCCC\C=C/CCCCCCCC(N)=O Amb17618835 [0,0,0,0,0,0|1,0,2]=3 23 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)Cl Amb20001478 [0,0,0,0,0,0|1,0,2]=3 24 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)O Amb33987863 [0,0,0,0,0,0|0,0,2]=2 25 B19R0.149 CCCCCCCC\C=C\CCCCCCCC(=O)O Amb7809233 [0,0,0,0,0,0|0,0,2]=2 26 B19R0.149 CCCCCC\C=C\CCCCCCCCCC(=O)O Amb6297192 [0,0,0,0,0,0|0,0,2]=2 27 B19R0.149 CCCCC\C=C/C\C=C/CCCCCCCC(=O)O Amb6307468 [0,0,0,0,0,0|0,0,4]=4 28 B19R0.149 CCCCC\C=C\C\C=C\CCCCCCCC(=O)O Amb33961505 [0,0,0,0,0,0|0,0,4]=4 29 B19R0.149 CCCC\C=C/CCCCCCCCCCOC(C)=O Amb13883680 [0,0,0,0,0,0|2,0,2]=4 30 B19R0.149 O=C(O)CCCCCCCCCCCCCCCCBr Amb19887564 [0,0,0,0,0,0|1,0,0]=1 31 B19R0.149 [N-]=[N+]=NCCCCCCCCCCCCCCC(=O)O Amb34912546 [0,0,0,0,0,0|3,0,0]=3 32 B18R0.176 CCCCCCCCCCCCCCCCC(=O)Cl Amb20672053 [1,0,0,0,0,0|1,0,0]=2 33 B18R0.176 CCCCCCCCCCCCCCCCC(=O)O Amb8515709 [1,0,0,0,0,0|0,0,0]=1 34 B18R0.176 CCCCCCCCCCCCCCCCC(=O)[O-] Amb22728751 [1,0,0,0,0,0|0,0,1]=2 35 B18R0.176 CCCCCCCCCCCCCCCNC(C)=O Amb31031069 [1,0,0,0,0,0|2,0,0]=3 36 B18R0.176 CCCCCCCCCCCCCCSCC(=O)O Amb8390847 [1,0,0,0,0,0|1,0,0]=2 37 B18R0.176 O=C(O)CCCCCCCCCCCCCCCBr Amb9788803 [1,0,0,0,0,0|1,0,0]=2 38 B18R0.176 O=C(O)CCCCCCCCCCCCCCCO Amb2701869 [1,0,0,0,0,0|1,0,0]=2 39 B18R0.176 [N-]=[N+]=NCCCCCCCCCCCCCC(=O)O Amb34912545 [1,0,0,0,0,0|3,0,0]=4 40 B18R0.221 C=CCCCCCCCCCCCCCCCC=C Amb22641572 [1,0,0,0,0,0|1,0,2]=4 41 B18R0.221 C=COCCCCCCCCCCCCCCCC Amb4008342 [1,0,0,0,0,0|2,0,0]=3 42 B18R0.221 CCCCCCCCCCCCCCCCCC=O Amb17673738 [1,0,0,0,0,0|0,0,0]=1 43 B18R0.221 CCCCCCCCCCCCCCCCCCBr Amb6366438 [1,0,0,0,0,0|1,0,1]=3 44 B18R0.221 CCCCCCCCCCCCCCCCCCCl Amb6641641 [1,0,0,0,0,0|1,0,1]=3 45 B18R0.221 CCCCCCCCCCCCCCCCCCI Amb2720795 [1,0,0,0,0,0|1,0,1]=3 46 B18R0.221 CCCCCCCCCCCCCCCCCCN Amb6364761 [1,0,0,0,0,0|1,0,1]=3 47 B18R0.221 CCCCCCCCCCCCCCCCCCO Amb8396381 [1,0,0,0,0,0|0,0,1]=2 48 B18R0.221 CCCCCCCCCCCCCCCCCCS Amb8516241 [1,0,0,0,0,0|0,1,1]=3 49 B18R0.221 CCCCCCCCCCCCCCCCN=C=S Amb2688662 [1,0,0,0,0,0|1,1,1]=4 50 B18R0.221 CCCCCCCCCCCCCCCCSCC Amb9787603 [1,0,0,0,0,0|2,0,1]=4 51 B18R0.221 CCCCCCCCCCCCCCC\C=C\C=O Amb17618788 [1,0,0,0,0,0|0,0,2]=3 52 B18R0.221 CCCCCCCCCCCCCCC\C=C\CO Amb24053094 [1,0,0,0,0,0|0,0,3]=4 53 B18R0.221 CCCCCCCCCCCCOCCOCCO Amb8517070 [1,0,0,0,0,0|2,0,1]=4 54 B18R0.221 CCCCCCCCCCCCSCCOCCO Amb9786092 [1,0,0,0,0,0|2,0,1]=4 55 B18R0.221 CCCCCCCCCNCCCCCCCCC Amb15740839 [1,0,0,0,0,0|2,0,1]=4 56 B18R0.221 CCCCCCCCCNCCCCCCCCC Amb2687654 [1,0,0,0,0,0|2,0,1]=4 57 B18R0.221 CCCCCCCCCSCCCCCCCCC Amb6366450 [1,0,0,0,0,0|2,0,1]=4 58 B18R0.221 CCCCCCCC\C=C/CCCCCCCCO Amb8513278 [1,0,0,0,0,0|0,0,3]=4 59 B18R0.221 CCCCCCCC\C=C\CCCCCCCCO Amb2778975 [1,0,0,0,0,0|0,0,3]=4 60 B18R0.221 CCCC\C=C/CCCCCCCCCCCCO Amb22740014 [1,0,0,0,0,0|0,0,3]=4 61 B18R0.221 ClCCCCCCCCCCCCCCCCCCl Amb22641810 [1,0,0,0,0,0|2,0,1]=4 62 B20R0.68 CCCCCCCCC(=O)CCCCCCCCC(=O)O Amb5718338 [0,1,0,0,0,0|0,0,1]=2 63 B20R0.68 CCCCCCCCC(O)CCCCCCCCC(=O)O Amb5718337 [0,1,0,0,0,0|0,0,0]=1 64 B20R0.90 CCCCCCC(O)CCCCCCCCCCC(=O)O Amb8517578 [0,1,0,0,0,0|0,0,0]=1 65 B20R0.90 CCCCCCC(O)CCCCCCCCCCC(=O)[O-] Amb28974725 [0,1,0,0,0,0|0,0,1]=2 66 B20R0.90 CCCCCCC(O)CCCCCCCCCCC(N)=O Amb3987182 [0,1,0,0,0,0|1,0,0]=2 67 B20R0.90 CCCCCC[C@@H](O)C\C=C/CCCCCCCC(=O)O Amb22348318 [0,1,0,0,0,0|0,0,2]=3 68 B20R0.90 CCCCCC[C@@H](O)C\C=C\CCCCCCCC(=O)O Amb34915173 [0,1,0,0,0,0|0,0,2]=3 69 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)CC Amb21618725 [0,1,0,0,0,0|1,0,0]=2 70 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)NC Amb7092027 [0,1,0,0,0,0|1,0,0]=2 71 B20R0.3034 CCCCCCCCCCCCCCCCCC(=O)OC Amb8517030 [0,1,0,0,0,0|0,0,0]=1 72 B20R0.3034 CCCCCCCCCCCCCCCCNC(=O)CBr Amb19958271 [0,1,0,0,0,0|2,0,0]=3 73 B20R0.3034 CCCCCCCCCCCCCCCCNC(=O)CCl Amb9787640 [0,1,0,0,0,0|2,0,0]=3 74 B20R0.3034 CCCCCCCCCCCCCCCCOC(=O)CC Amb33932535 [0,1,0,0,0,0|2,0,0]=3 75 B20R0.3034 CCCCCCCC\C=C/CCCCCCCC(=O)OC Amb8516707 [0,1,0,0,0,0|0,0,2]=3 76 B20R0.3034 CCCCCCCC\C=C\CCCCCCCC(=O)OC Amb4379349 [0,1,0,0,0,0|0,0,2]=3 77 B20R0.3034 CCCCCC\C=C/CCCCCCCCCC(=O)OC Amb6297210 [0,1,0,0,0,0|0,0,2]=3 78 B20R0.3034 COC(=O)CCCCCCCCCCCCCCCCBr Amb10071546 [0,1,0,0,0,0|1,0,0]=2 79 B20R0.3037 CCCCCCCCCCCCCCCCC(Br)C(=O)O Amb6366311 [0,1,0,0,0,0|0,0,0]=1 80 B20R0.3037 CCCCCCCCCCCCCCCCC(O)C(=O)O Amb21520312 [0,1,0,0,0,0|0,0,0]=1 81 B20R0.17440 CCCCCCCCCC(O)CCCCCCCC(=O)O Amb5718340 [0,1,0,0,0,0|0,0,0]=1 82 B20R0.22238 CCCCCCCCCCCCC(O)CCCCC(=O)O Amb10810452 [0,1,0,0,0,0|0,0,0]=1 83 B20R0.26099 O=C(O)CCCCCCCCCCCCCCC(Cl)CCl Amb10071529 [0,1,0,0,0,0|1,0,0]=2 84 B20R0.31940 CCCCCCCCCCC#CC#CCCCCC(=O)O Amb2721751 [0,1,0,0,0,0|0,0,3]=4 85 B20R0.31940 CCCCCCCCCCCCCCCCCCC(=O)O Amb8514349 [0,1,0,0,0,0|0,0,0]=1 86 B20R0.31940 CCCCCCCCCCCCCCCCCCN(C)C Amb8386209 [0,1,0,0,0,0|3,0,0]=4 87 B20R0.31940 CCCCCCCCCCCCCCCCNCC(C)O Amb9787061 [0,1,0,0,0,0|1,0,1]=3 88 B20R0.32509 CCCCCCCCCCCCCCCCOP(=O)(O)O Amb24118057 [0,1,0,0,0,0|2,0,0]=3 89 B20R1.3309 CCCCCCCCCCCCCCC1CCC(=O)O1 Amb32405129 [0,0,0,1,0,0|0,0,0]=1 90 B17R0.43 C#CCCCCCCCCCCCCCC(=O)O Amb22642012 [2,0,0,0,0,0|0,0,2]=4 91 B17R0.43 CCCCCCCCCCCCCCCC(=O)Cl Amb8515345 [2,0,0,0,0,0|1,0,0]=3 92 B17R0.43 CCCCCCCCCCCCCCCC(=O)O Amb2708781 [2,0,0,0,0,0|0,0,0]=2 93 B17R0.43 CCCCCCCCCCCCCCCC(=O)O Amb32414662 [2,0,0,0,0,0|0,0,0]=2 94 B17R0.43 CCCCCCCCCCCCCCCC(=O)O Amb34915028 [2,0,0,0,0,0|0,0,0]=2 95 B17R0.43 CCCCCCCCCCCCCCCC(N)=O Amb9787492 [2,0,0,0,0,0|1,0,0]=3 96 B17R0.43 CCCCCCCCCCCCCCOC(C)=O Amb9787312 [2,0,0,0,0,0|2,0,0]=4 97 B17R0.43 CCCCCCCCCCCCSCCC(=O)O Amb1038996 [2,0,0,0,0,0|1,0,0]=3 98 B17R0.43 CCCCCCCCC\C=C/CCCCC(=O)O Amb21928725 [2,0,0,0,0,0|0,0,2]=4 99 B17R0.43 CCCCCCCCSCCCCCCC(=O)O Amb1038998 [2,0,0,0,0,0|1,0,0]=3 100 B17R0.43 CCCCCCCC\C=C\CCCCCC(=O)O Amb31031047 [2,0,0,0,0,0|0,0,2]=4 101 B17R0.43 CCCCCC\C=C\CCCCCCCC(=O)O Amb33723687 [2,0,0,0,0,0|0,0,2]=4 102 B17R0.43 NCCCCCCCCCCCCCCC(=O)O Amb33624987 [2,0,0,0,0,0|1,0,0]=3 103 B17R0.43 O=C(O)CCCCCCCCCCCCCCBr Amb16231526 [2,0,0,0,0,0|1,0,0]=3 104 B17R0.117 BrCCCCCCCCCCCCCCCCBr Amb22388776 [2,0,0,0,0,0|2,0,0]=4 105 B17R0.117 CCCCCCCCCCCCCCCCCBr Amb6366528 [2,0,0,0,0,0|1,0,0]=3 106 B17R0.117 CCCCCCCCCCCCCCCCCN Amb17674227 [2,0,0,0,0,0|1,0,0]=3 107 B17R0.117 CCCCCCCCCCCCCCCCCO Amb8514599 [2,0,0,0,0,0|0,0,0]=2 108 B17R0.117 CCCCCCCCCCCCCCCCNC Amb9787069 [2,0,0,0,0,0|1,0,1]=4 109 B17R0.117 CCCCCCCCCCCCCCNCCO Amb9787071 [2,0,0,0,0,0|1,0,0]=3 110 B17R0.117 CCCCCCCCCCCCCCOCCO Amb9787186 [2,0,0,0,0,0|1,0,0]=3 111 B17R0.117 OCCCCCCCCCCCCCCCCBr Amb2694730 [2,0,0,0,0,0|1,0,0]=3 112 B17R0.117 OCCCCCCCCCCCCCCCCO Amb21936051 [2,0,0,0,0,0|1,0,0]=3 113 B17R0.117 OCCCCCCCCCCCCCCCCS Amb2447019 [2,0,0,0,0,0|1,0,0]=3 114 B19R0.148 CCCCCCCCCCCCCCCCC(=O)OC Amb9825438 [1,1,0,0,0,0|0,0,0]=2 115 B19R0.148 CCCCCC\C=C/CCCCCCCCC(=O)OC Amb22352444 [1,1,0,0,0,0|0,0,2]=4 116 B19R0.148 COC(=O)CCCCCCCCCCCCCCCBr Amb10071547 [1,1,0,0,0,0|1,0,0]=3 117 B19R0.157 CCCCCCCCCCCCCC(=O)NCC(=O)O Amb22729956 [1,1,0,0,0,0|1,0,1]=4 118 B19R0.443 O=C(O)CCCCCCCCCCCCCCC(=O)O Amb4037031 [1,1,0,0,0,0|1,0,1]=4 119 B19R0.3102 CCCCCCCCCCCCCCCCS(=O)(=O)[O-] Amb8513404 [1,1,0,0,0,0|1,0,1]=4 120 B19R0.36 BrCCCCCCCCCCCCCCCCCCBr Amb22350564 [1,1,0,0,0,0|1,0,1]=4 121 B19R0.36 CCCCCCCCCCCCCCCCCCCN Amb22729932 [1,1,0,0,0,0|1,0,1]=4 122 B19R0.36 CCCCCCCCCCCCCCCCCCCO Amb9828837 [1,1,0,0,0,0|0,0,1]=3 123 B19R0.36 CCCCCCCCCCCCCCCCCCNC Amb6456605 [1,1,0,0,0,0|1,0,1]=4 124 B19R0.36 CCCCCCCCCCCCCCCCNCCO Amb9787073 [1,1,0,0,0,0|0,0,1]=3 125 B19R0.36 CCCCCCCCCCCCCCCC[NH2+]CCO Amb9787076 [1,1,0,0,0,0|0,0,1]=3 126 B19R0.36 ClCCCCCCCCCCCCCCCCCCCl Amb22641806 [1,1,0,0,0,0|1,0,1]=4 127 B19R0.36 OCCCCCCCCCCCCCCCCCCO Amb17672295 [1,1,0,0,0,0|0,0,1]=3 128 B21R0.9111 CCCCCCCCC(O)C(O)CCCCCCCC(=O)O Amb5718336 [0,2,0,0,0,0|0,0,0]=2 129 B21R0.9111 CCCCCCCC[C@@H](O)[C@@H](O)CCCCCCCC(=O)O Amb22799607 [0,2,0,0,0,0|0,0,0]=2 130 B21R0.10777 CCCCCCCCC(=O)CCCCCCCCC(=O)OC Amb2747294 [0,2,0,0,0,0|0,0,1]=3 131 B21R0.2907 C=COC(=O)CCCCCCCCCCCCCCCCC Amb17672567 [0,2,0,0,0,0|0,0,0]=2 132 B21R0.2907 C=COC(=O)CCCCCCC\C=C\CCCCCCCC Amb17672569 [0,2,0,0,0,0|0,0,2]=4 133 B21R0.2907 CCCCCCCCCCCCCCCCCC(=O)NCC Amb7092042 [0,2,0,0,0,0|1,0,0]=3 134 B21R0.2907 CCCCCCCCCCCCCCCCCC(=O)OCC Amb9787597 [0,2,0,0,0,0|0,0,0]=2 135 B21R0.2907 CCCCCCCCCCCCCCCCCC(=O)OCI Amb32413738 [0,2,0,0,0,0|0,0,0]=2 136 B21R0.2907 CCCCCCCCCCCCCCCCNC(=O)CC#N Amb1103420 [0,2,0,0,0,0|2,0,0]=4 137 B21R0.2907 CCCCCCCC\C=C/CCCCCCCC(=O)OCC Amb8515780 [0,2,0,0,0,0|0,0,2]=4 138 B21R0.24664 COC(=O)CCCCCCCCCCCCCCC(=O)OC Amb21928632 [0,2,0,0,0,0|1,0,1]=4 139 B21R0.36766 CCCCCCCCCCCCCCCCCCC(=O)OC Amb18511748 [0,2,0,0,0,0|0,0,0]=2 140 B21R0.36766 CCCCCCCCCCCCCCCCOCC(O)CO Amb4458901 [0,2,0,0,0,0|0,0,2]=4 141 B21R0.36773 CCCCCCCCCCCCCCCC(=O)NCC(=O)O Amb4466188 [0,2,0,0,0,0|0,0,1]=3 142 B21R0.81 CCCCCCCCCCCCCCCCCCCC(=O)O Amb569790 [0,2,0,0,0,0|0,0,0]=2 143 B21R0.81 CCCCCCCCCCCCCCCCCCCC(N)=O Amb34902964 [0,2,0,0,0,0|1,0,0]=3 144 B21R0.81 CCCCCCCCCCCCCCCCCCNC(C)=O Amb31271816 [0,2,0,0,0,0|1,0,0]=3 145 B21R0.81 CCCCCCCCCCCCCCCCCCOC(=O)Cl Amb22002449 [0,2,0,0,0,0|1,0,0]=3 146 B21R0.81 CCCCCCCCCCCCCCCCCCOC(C)=O Amb2720715 [0,2,0,0,0,0|1,0,0]=3 147 B21R0.81 CCCCCCCC\C=C/CCCCCCCCCC(=O)O Amb22337523 [0,2,0,0,0,0|0,0,0]=2 148 B21R0.81 CCCCC\C=C\C\C=C\CCCCCCCCCC(=O)O Amb21928664 [0,2,0,0,0,0|0,0,2]=4 149 B21R0.81 O=C(O)CCCCCCCCCCCCCCCCCCBr Amb10071516 [0,2,0,0,0,0|0,0,0]=2 150 B21R0.81 O=C(O)CCCCCOCCCCCOCCCCCCCl Amb33719429 [0,2,0,0,0,0|1,0,0]=3 151 B21R0.81 O=C(O)CCCCCOCCOCCOCCCCCCCl Amb33719426 [0,2,0,0,0,0|2,0,0]=4 152 B21R0.9014 O=C(O)CCCCCCCCCCCCCCCCC(=O)O Amb10070432 [0,2,0,0,0,0|0,0,1]=3 153 B21R0.36399 CCCCCCCCCCCCCCCCCCP(=O)(O)O Amb16231488 [0,2,0,0,0,0|1,0,0]=3 154 B19R1.274 CCCCCCCCCCCCCC1C=CC(=O)O1 Amb17779781 [1,0,0,1,0,0|0,0,2]=4 155 B19R1.25715 O=C(O)CCCCCCCCCCC1COCCO1 Amb533214 [1,0,0,1,0,0|2,0,0]=4 156 B19R1.46541 CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)O Amb33931323 [1,0,0,1,0,0|0,0,0]=2 157 B21R1.17805 CCCCCCCCC1OC1CCCCCCCC(=O)O Amb3986889 [0,1,0,1,0,0|0,0,0]=2 158 B21R1.17781 CCCCCCCCCCCCCCCCCCC1CO1 Amb22730432 [0,1,0,1,0,0|1,0,1]=4 159 B21R1.17781 CCCCCCCCCCCCCCCCOCC1CO1 Amb22338349 [0,1,0,1,0,0|1,0,1]=4