0 B9R0.55 O=C(O)CCSCC(=O)O PH001934 [0,0,0,0,0,0|1,0,3]=4 1 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [1,0,0,0,0,0|1,0,2]=4 2 B10R0.55 COC(=O)/C=C\C=C/C(=O)O T278475 [0,1,0,0,0,0|0,0,0]=1 3 B10R0.96 C(=C\C(=O)NC(=O)N)\C(=O)O S343331 [0,1,0,0,0,0|2,0,0]=3 4 B10R1.113 CC(=O)C1=CC=CC(=N1)C CDS003228 [0,0,0,1,0,0|3,0,0]=4 5 B10R1.113 CC1=NC(=CC=N1)C(=O)O CBR01666 [0,0,0,1,0,0|3,0,0]=4 6 B10R1.113 C[N+]1=CC(=CC=C1)C(=O)O L169226 [0,0,0,1,0,0|3,0,0]=4 7 B10R1.113 C[N+]1=CC(=CC=C1)C(=O)O S414255 [0,0,0,1,0,0|3,0,0]=4 8 B10R1.113 N=C(N)C1=CC=CC(=C1)O PH015280 [0,0,0,1,0,0|3,0,0]=4 9 B10R1.113 NC(=O)C1=CC=CC(=C1)Br TMT00344 [0,0,0,1,0,0|3,0,0]=4 10 B10R1.113 NC(=O)C1=CC=CC(=C1)Cl CDS003328 [0,0,0,1,0,0|3,0,0]=4 11 B10R1.113 NC(=O)C1=CC=CC(=N1)Cl MNO000062 [0,0,0,1,0,0|3,0,0]=4 12 B10R1.113 NC1=CC(=NC=C1)C(=O)O PHB00041 [0,0,0,1,0,0|3,0,0]=4 13 B10R1.113 NC1=CC=NC(=C1)C(=O)O CDS007808 [0,0,0,1,0,0|3,0,0]=4 14 B10R1.113 NC1=NC=CC(=C1)C(=O)O ADE000133 [0,0,0,1,0,0|3,0,0]=4 15 B10R1.113 O=C(Cl)C1=CC=CC(=C1)I CDS001158 [0,0,0,1,0,0|3,0,0]=4 16 B10R1.113 O=C(O)C1=CC(=NC=C1)O CDS003015 [0,0,0,1,0,0|2,0,0]=3 17 B10R1.113 O=C(O)C1=CC(=NC=N1)O S362735 [0,0,0,1,0,0|3,0,0]=4 18 B10R1.113 O=C(O)C1=NC(=CC=C1)I ADE000333 [0,0,0,1,0,0|2,0,0]=3 19 B10R1.113 O=C(O)C1=NC=CC(=C1)Cl ADE000290 [0,0,0,1,0,0|3,0,0]=4 20 B10R1.113 O=C(O)C1=NC=CC(=C1)Cl CDS000043 [0,0,0,1,0,0|3,0,0]=4 21 B10R1.113 O=C(O)C1=NC=CC(=C1)I PHB00300 [0,0,0,1,0,0|3,0,0]=4 22 B10R1.113 O=C(O)C1=NC=CC(=C1)O CDS005228 [0,0,0,1,0,0|2,0,0]=3 23 B10R1.113 O=C1C=C(C=NN1)C(=O)O CDS022708 [0,0,0,1,0,0|3,0,0]=4 24 B10R1.113 O=C1C=CC=C(O1)C(=O)O CDS020731 [0,0,0,1,0,0|0,0,0]=1 25 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [0,0,0,0,1,0|3,0,0]=4 26 B8R0.28 N=C(N)S/C=C\C(=O)O PH006862 [0,0,0,0,1,0|3,0,0]=4 27 B9R0.2 C/C=C/C=C/C=C/C(=O)O S439819 [1,1,0,0,0,0|1,0,0]=3 28 B9R0.46 C/C=C/C/C=C/C(=O)OC S765929 [1,1,0,0,0,0|1,0,1]=4 29 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [0,1,0,0,1,0|0,0,2]=4 30 B11R0.85 O=C(O)/C=C/C(=O)/C=C/C(=O)O S149365 [0,1,0,0,0,1|0,0,0]=2 31 B11R0.106 COC(=O)C/C=C/CC(=O)OC PH000155 [0,2,0,0,0,0|0,0,2]=4 32 B11R0.107 C(=C\C(=O)OC)\C(=O)NC(=O)N S352993 [0,2,0,0,0,0|2,0,0]=4 33 B11R0.145 COC(=O)/C(=C/C=C/C(=O)O)/C S890944 [0,2,0,0,0,0|0,0,0]=2 34 B11R0.150 C(=C(/C)\C(=O)O)\C=C(\C)/C(=O)O S438316 [0,2,0,0,0,0|0,0,0]=2 35 B9R1.2 C(=O)C1=CC=CC(=N1)F CDS021920 [1,0,0,1,0,0|2,0,0]=4 36 B9R1.2 O=CC1=CC=NC(=C1)O CDS008008 [1,0,0,1,0,0|2,0,0]=4 37 B9R1.6 O=C(Cl)C1=NC=CC=C1 CDS000333 [1,0,0,1,0,0|2,0,0]=4 38 B9R1.6 O=C(O)C1=CC=CC=N1 S172049 [1,0,0,1,0,0|1,0,0]=3 39 B9R1.6 O=C(O)C1=CC=CC=N1 S488666 [1,0,0,1,0,0|1,0,0]=3 40 B9R1.6 O=C([O-])C1=CC=CC=C1 S518174 [1,0,0,1,0,0|1,0,1]=4 41 B9R1.6 O=S(O)C1=CC=CC=C1 S812617 [1,0,0,1,0,0|2,0,0]=4 42 B9R1.13 BrC(=CC1=CC=CO1)Br CFSS0001 [1,0,0,1,0,0|2,0,0]=4 43 B9R1.13 CC(=O)CC1=CC=CO1 CDS001522 [1,0,0,1,0,0|1,0,1]=4 44 B9R1.41 CC1=C(C=CN1)C(=O)O CBR01791 [1,0,0,1,0,0|2,0,0]=4 45 B9R1.41 CC1=C(C=CS1)C(=O)O PH005181 [1,0,0,1,0,0|2,0,0]=4 46 B9R1.41 CC1=C(NC=C1)C(=O)O T325260 [1,0,0,1,0,0|2,0,0]=4 47 B9R1.41 O=C(O)C1=C(C=CN1)Cl T266515 [1,0,0,1,0,0|2,0,0]=4 48 B9R1.41 O=C(O)C1=C(C=CO1)Br CDS020682 [1,0,0,1,0,0|2,0,0]=4 49 B9R1.41 O=C(O)C1=C(OC=C1)Cl PH008831 [1,0,0,1,0,0|2,0,0]=4 50 B9R1.50 O=C1C=CC=CC=CC1 T179078 [1,0,0,1,0,0|2,0,0]=4 51 B9R1.35 CC1=CC=C(O1)C(=O)[O-] R127981 [0,0,0,1,1,0|1,0,1]=4 52 B9R1.35 NC1=NC=C(O1)C(=O)O CDS023546 [0,0,0,1,1,0|2,0,0]=4 53 B9R1.35 O=C(O)C1=CC=C(O1)Cl CDS012743 [0,0,0,1,1,0|1,0,0]=3 54 B9R1.35 O=C(O)C1=CNC(=N1)O CDS002053 [0,0,0,1,1,0|2,0,0]=4 55 B9R1.35 O=C1NC=C(N1)C(=O)O CBR00002 [0,0,0,1,1,0|2,0,0]=4 56 B11R1.75 CC1=CC=C(O1)/C=C/C(=O)O S136638 [0,0,0,1,0,1|1,0,0]=3 57 B11R1.178 CC(=O)C1=CNC=C1C(=O)C L165220 [0,0,0,1,0,1|2,0,0]=4 58 B11R1.178 O=C(O)C1=C(C=CS1)B(O)O CDS005028 [0,0,0,1,0,1|1,0,1]=4 59 B11R1.178 O=C(O)C1=C(CCC1)C(=O)O S926728 [0,0,0,1,0,1|0,0,2]=4 60 B11R1.178 O=C(O)C1=C(COC1)C(=O)O T187836 [0,0,0,1,0,1|0,0,2]=4 61 B11R1.23 CCC(=O)C1=CC=CC(=C1)O PH010905 [0,1,0,1,0,0|2,0,0]=4 62 B11R1.23 CNC(=O)C1=CC(=CC=C1)O EME00408 [0,1,0,1,0,0|2,0,0]=4 63 B11R1.23 COC(=O)C1=CC=CC(=C1)F CDS020886 [0,1,0,1,0,0|2,0,0]=4 64 B11R1.23 COC(=O)C1=CC=CC(=N1)N CDS005987 [0,1,0,1,0,0|2,0,0]=4 65 B11R1.23 COC(=O)C1=NC(=CC=C1)I ADE000338 [0,1,0,1,0,0|2,0,0]=4 66 B11R1.23 O=C(NO)C1=CC(=CC=C1)Cl PH010173 [0,1,0,1,0,0|2,0,0]=4 67 B11R1.159 CC(=O)C1=CC=CC(=C1N)O CDS000114 [0,1,0,1,0,0|2,0,0]=4 68 B11R1.159 CC1=C(C=CC=C1C(=O)O)O PH005167 [0,1,0,1,0,0|1,0,0]=3 69 B11R1.159 CC1=CC=CC(=C1Cl)C(=O)O CDS000445 [0,1,0,1,0,0|2,0,0]=4 70 B11R1.159 CC1=[N+](C(=CC=C1)C(=O)O)[O-] PH008188 [0,1,0,1,0,0|1,0,1]=4 71 B11R1.159 CN1C=CC=C(C1=O)C(=O)O CDS019650 [0,1,0,1,0,0|2,0,0]=4 72 B11R1.159 NC1=C(C=CC=C1Br)C(=O)O CDS004818 [0,1,0,1,0,0|2,0,0]=4 73 B11R1.159 NC1=C(C=CC=C1F)C(=O)O CDS000074 [0,1,0,1,0,0|2,0,0]=4 74 B11R1.159 NC1=C(C=CC=C1O)C(=O)O CDS000116 [0,1,0,1,0,0|1,0,0]=3 75 B11R1.159 O=C(O)C1=C(C(=NC=C1)Cl)O PH015440 [0,1,0,1,0,0|2,0,0]=4 76 B11R1.159 O=C(O)C1=CC=CC(=C1Br)F CDS002241 [0,1,0,1,0,0|2,0,0]=4 77 B11R1.266 COC1=CC(=NC=C1)C(=O)O ADE000258 [0,1,0,1,0,0|2,0,0]=4 78 B11R1.266 COC1=CC=CC(=N1)C(=O)N ADE000351 [0,1,0,1,0,0|2,0,0]=4 79 B11R1.266 N#CC1=CC=CC(=N1)C(=O)O CDS021105 [0,1,0,1,0,0|2,0,0]=4 80 B11R1.266 NNC1=CC(=CC=C1)C(=O)O CDS001221 [0,1,0,1,0,0|2,0,0]=4 81 B11R1.266 O=C(O)C1=CC=CC(=C1)CBr OTV000175 [0,1,0,1,0,0|2,0,0]=4 82 B11R1.266 O=C(O)C1=CC=CC(=C1)[Hg]Cl S881821 [0,1,0,1,0,0|2,0,0]=4 83 B11R1.266 O=CC1=NC(=CC=C1)C(=O)O CDS023380 [0,1,0,1,0,0|1,0,0]=3 84 B11R1.74 CC1=CC(=CC(=C1)C(=O)O)Br S17907 [0,1,0,1,0,0|2,0,0]=4 85 B11R1.74 CC1=CC(=O)C=C(N1)C(=O)O CBR02144 [0,1,0,1,0,0|2,0,0]=4 86 B11R1.74 CC1=CC(=O)C=C(O1)C(=O)O CBR01516 [0,1,0,1,0,0|1,0,0]=3 87 B11R1.74 NC(=O)C1=CC(=CC(=C1)O)O S360600 [0,1,0,1,0,0|2,0,0]=4 88 B11R1.74 NC1=CC(=CC(=C1)C(=O)O)O PH011754 [0,1,0,1,0,0|1,0,0]=3 89 B11R1.74 O=C1C=C(NC(=O)N1)C(=O)O R288055 [0,1,0,1,0,0|2,0,0]=4 90 B11R1.167 CC1=CC=C(C(=C1)C(=O)O)I CDS002953 [0,1,0,1,0,0|2,0,0]=4 91 B11R1.167 CC1=CC=C(N=C1C(=O)O)Cl ADE001383 [0,1,0,1,0,0|2,0,0]=4 92 B11R1.167 CC1=NC(=C(C=C1)F)C(=O)O CDS024247 [0,1,0,1,0,0|2,0,0]=4 93 B11R1.167 NC1=C(C=C(C=C1)Br)C(=O)O T276405 [0,1,0,1,0,0|2,0,0]=4 94 B11R1.167 NC1=CC=C(C(=C1)C(=O)O)Cl S437875 [0,1,0,1,0,0|2,0,0]=4 95 B11R1.167 NC1=CC=C(C(=C1)C(=O)O)F CDS003065 [0,1,0,1,0,0|2,0,0]=4 96 B11R1.167 NC1=CC=C(C(=C1)C(=O)O)I PH006123 [0,1,0,1,0,0|2,0,0]=4 97 B11R1.167 O=C(O)C1=NC(=CC=C1Cl)Br CDS023919 [0,1,0,1,0,0|2,0,0]=4 98 B11R1.645 CC1=CC(=O)OC1CC(=O)O PH001947 [0,1,0,1,0,0|0,0,2]=4 99 B11R1.645 O=C(O)/C=C/1\SC(=O)NC1=O CBR00426 [0,1,0,1,0,0|1,1,0]=4 100 B11R1.645 O=C(O)/C=C\1/SC(=O)NC1=O R597759 [0,1,0,1,0,0|1,1,0]=4 101 B11R1.21 CC(=O)C1=CC(=C(C=C1)O)O R174114 [0,1,0,1,0,0|2,0,0]=4 102 B11R1.21 CC1=C(C=CC(=C1)C(=O)O)Cl R436089 [0,1,0,1,0,0|2,0,0]=4 103 B11R1.21 CC1=CC(=CC=C1I)C(=O)O PH011378 [0,1,0,1,0,0|2,0,0]=4 104 B11R1.21 CN1C=CC(=CC1=O)C(=O)O CBR00106 [0,1,0,1,0,0|2,0,0]=4 105 B11R1.21 O=C(O)C1=CC=C(C(=C1)O)Cl CDS020712 [0,1,0,1,0,0|1,0,0]=3 106 B11R1.21 O=C(O)C1=CC=C(C(=N1)Br)F CDS023920 [0,1,0,1,0,0|2,0,0]=4 107 B11R1.21 O=C(O)C1=CC=C(C(=N1)Cl)F MNO000118 [0,1,0,1,0,0|2,0,0]=4 108 B11R1.175 CC(=O)C1=CC=C(O1)C(=O)O PH008438 [0,1,0,1,0,0|1,0,0]=3 109 B11R1.175 CC(=O)C1=CC=C(S1)C(=O)C S223840 [0,1,0,1,0,0|2,0,0]=4 110 B11R1.175 O=C(O)C1=CC=C(O1)B(O)O CDS022077 [0,1,0,1,0,0|1,0,1]=4 111 B11R1.175 O=C(O)C1=CC=C(S1)B(O)O CDS004504 [0,1,0,1,0,0|1,0,1]=4 112 B11R1.175 O=C([O-])C1=CC=C(S1)C(=O)[O-] R257745 [0,1,0,1,0,0|0,0,2]=4 113 B7R0.6 C(=C\C(=O)N)\C(=O)N S753254 [0,0,0,0,2,0|2,0,0]=4 114 B7R0.6 O=C(O)CCC(=O)O S427594 [0,0,0,0,2,0|0,0,2]=4 115 B11R0.30 O=C(O)CC/C=C/CCC(=O)O CDS008155 [0,0,0,0,0,2|0,0,2]=4