0 B10R1.58 CC1=C(OC(=C1)C(=O)O)C CDS011379 [0,0,0,0,0,0|1,1,0]=2 1 B10R1.58 O=C(O)C1=CC(=C(S1)Br)Br PH010473 [0,0,0,0,0,0|1,1,0]=2 2 B9R1.23 C(=O)C1=NC(=C(N1)C)C CDS016039 [1,0,0,0,0,0|3,0,0]=4 3 B9R1.23 C(=O)C1=NN(C(=C1)C)C CDS014622 [1,0,0,0,0,0|3,0,0]=4 4 B9R1.23 CC1=C(SC(=N1)C=O)Br CDS024428 [1,0,0,0,0,0|1,1,0]=3 5 B9R1.35 CC(=O)C1=CC=C(S1)C S552038 [1,0,0,0,0,0|2,0,0]=3 6 B9R1.35 CC(=O)C1=CSC(=C1)Cl PHB00060 [1,0,0,0,0,0|3,0,0]=4 7 B9R1.35 CC(N)C1=CC=C(S1)Cl PH013644 [1,0,0,0,0,0|2,0,1]=4 8 B9R1.35 CC1=CC(=CS1)C(=O)O SYX00379 [1,0,0,0,0,0|2,0,0]=3 9 B9R1.35 CC1=CC=C(O1)C(=O)[O-] R127981 [1,0,0,0,0,0|1,1,1]=4 10 B9R1.35 CC1=CNC(=N1)C(=O)O CBR02470 [1,0,0,0,0,0|2,0,0]=3 11 B9R1.35 CC1=CSC(=C1)B(O)O CDS003645 [1,0,0,0,0,0|1,0,1]=3 12 B9R1.35 CC1=CSC(=N1)C(=O)O CDS022513 [1,0,0,0,0,0|1,0,0]=2 13 B9R1.35 CC1=NC(=NO1)C(=O)O CDS019560 [1,0,0,0,0,0|3,0,0]=4 14 B9R1.35 CC1=NC=C(S1)C(=O)O ANV00256 [1,0,0,0,0,0|2,0,0]=3 15 B9R1.35 CC1=NOC(=C1)C(=O)O PH000227 [1,0,0,0,0,0|1,1,0]=3 16 B9R1.35 NC(=O)C1=CC=C(S1)Br CBR00204 [1,0,0,0,0,0|1,1,0]=3 17 B9R1.35 NC1=CSC(=C1)C(=O)O CDS010170 [1,0,0,0,0,0|1,0,0]=2 18 B9R1.35 NC1=NC(=CS1)C(=O)O CDS003787 [1,0,0,0,0,0|3,0,0]=4 19 B9R1.35 NC1=NC=C(O1)C(=O)O CDS023546 [1,0,0,0,0,0|2,1,0]=4 20 B9R1.35 NC1=NC=C(S1)C(=O)O CDS004559 [1,0,0,0,0,0|2,0,0]=3 21 B9R1.35 O=C(Cl)C1=CC(=CS1)Br CDS013861 [1,0,0,0,0,0|2,0,0]=3 22 B9R1.35 O=C(O)C1=CC=C(O1)Cl CDS012743 [1,0,0,0,0,0|0,1,0]=2 23 B9R1.35 O=C(O)C1=CN=C(S1)Cl CDS005928 [1,0,0,0,0,0|1,0,0]=2 24 B9R1.35 O=C(O)C1=CNC(=N1)O CDS002053 [1,0,0,0,0,0|3,0,0]=4 25 B9R1.35 O=C(O)C1=CSC(=C1)Br CDS013228 [1,0,0,0,0,0|2,1,0]=4 26 B9R1.35 O=C(O)C1=CSC(=N1)Br CDS004762 [1,0,0,0,0,0|2,1,0]=4 27 B9R1.35 O=C(O)C1=CSC(=N1)Br SYX00342 [1,0,0,0,0,0|2,1,0]=4 28 B9R1.35 O=C(O)C1=CSC(=N1)Cl JRD0388 [1,0,0,0,0,0|2,0,0]=3 29 B9R1.35 O=C(O)C1=NNC(=N1)Cl CBR01522 [1,0,0,0,0,0|3,0,0]=4 30 B9R1.35 O=C1NC=C(N1)C(=O)O CBR00002 [1,0,0,0,0,0|3,0,0]=4 31 B9R1.35 O=[N+]([O-])C1=CC=C(S1)I PH004031 [1,0,0,0,0,0|1,1,1]=4 32 B11R1.48 CC1=C(SC(=C1)C(=O)O)C=O CDS024093 [0,1,0,0,0,0|1,0,0]=2 33 B11R1.48 O=C(O)C1=CC(=C(O1)Cl)[Hg]Cl S820032 [0,1,0,0,0,0|1,1,0]=3 34 B11R1.672 CC(=O)C1=C(C(=C(S1)Cl)Cl)Cl S828092 [0,1,0,0,0,0|2,0,0]=3 35 B11R1.672 O=C(O)C1=C(C(=C(O1)Br)Br)Br S814814 [0,1,0,0,0,0|1,2,0]=4 36 B11R1.672 O=C(O)C1=C(C(=C(S1)Cl)Cl)Cl S812277 [0,1,0,0,0,0|1,0,0]=2 37 B11R1.672 O=C([O-])C1=C(C(=C(S1)Cl)Cl)Cl S812285 [0,1,0,0,0,0|1,0,1]=3 38 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [0,0,1,0,0,0|3,0,0]=4 39 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [0,0,1,0,0,0|3,0,0]=4 40 B11R1.21 CC(=O)C1=CC(=C(C=C1)C)N CBR02053 [0,0,0,0,0,1|3,0,0]=4 41 B11R1.21 CC(=O)C1=CC=C(C(=C1)N)Cl JRD0473 [0,0,0,0,0,1|3,0,0]=4 42 B11R1.21 CC1=C(C=C(C=C1)C(=N)N)Cl PH014636 [0,0,0,0,0,1|3,0,0]=4 43 B11R1.21 CC1=C(C=CC(=C1)C(=O)O)Cl R436089 [0,0,0,0,0,1|1,0,0]=2 44 B11R1.21 CC1=C(N=CC(=C1)B(O)O)Cl BML00165 [0,0,0,0,0,1|2,0,1]=4 45 B11R1.21 CC1=CC(=CC=C1I)C(=O)O PH011378 [0,0,0,0,0,1|1,1,0]=3 46 B11R1.21 CC1=CC=C(C=C1Cl)C(=O)N S716782 [0,0,0,0,0,1|2,0,0]=3 47 B11R1.21 CN1C=CC(=CC1=O)C(=O)O CBR00106 [0,0,0,0,0,1|3,0,0]=4 48 B11R1.21 NC(=O)C1=CC(=C(N=C1)Cl)Cl EME00445 [0,0,0,0,0,1|3,0,0]=4 49 B11R1.21 NC(=O)C1=CC=C(C(=C1)Cl)Cl PH011012 [0,0,0,0,0,1|3,0,0]=4 50 B11R1.21 NC1=NC=C(C=C1I)C(=O)O CVT00091 [0,0,0,0,0,1|2,1,0]=4 51 B11R1.21 O=C(O)C1=CC=C(C(=C1)O)Cl CDS020712 [0,0,0,0,0,1|2,0,0]=3 52 B11R1.21 O=C(O)C1=CC=C(C(=N1)Br)F CDS023920 [0,0,0,0,0,1|2,1,0]=4 53 B11R1.21 O=C(O)C1=CC=C(C(=N1)Cl)F MNO000118 [0,0,0,0,0,1|2,0,0]=3 54 B11R1.74 CC1=CC(=CC(=C1)C(=O)Cl)C CDS000426 [0,0,0,0,0,1|3,0,0]=4 55 B11R1.74 CC1=CC(=CC(=C1)C(=O)O)Br S17907 [0,0,0,0,0,1|1,1,0]=3 56 B11R1.74 CC1=CC(=O)C=C(N1)C(=O)O CBR02144 [0,0,0,0,0,1|3,0,0]=4 57 B11R1.74 CC1=CC(=O)C=C(O1)C(=O)O CBR01516 [0,0,0,0,0,1|2,1,0]=4 58 B11R1.74 NC1=CC(=CC(=C1)C(=O)O)O PH011754 [0,0,0,0,0,1|3,0,0]=4 59 B11R1.74 O=C(O)C1=CC(=NC(=C1)F)F CDS001979 [0,0,0,0,0,1|2,1,0]=4 60 B11R1.74 O=C(O)C1=CC(=NC(=N1)S)O S409146 [0,0,0,0,0,1|3,0,0]=4 61 B11R1.74 O=C(O)C1=NC(=CC(=N1)Cl)Cl CDS009668 [0,0,0,0,0,1|3,0,0]=4 62 B11R1.74 O=C1C=C(NC(=O)N1)C(=O)O R288055 [0,0,0,0,0,1|3,0,0]=4 63 B11R1.80 CC(=O)NC1=CC(=C(S1)C)C T326445 [0,0,0,0,0,1|2,0,0]=3 64 B8R1.1 C(=O)C1=CN=C(S1)Br CDS004410 [2,0,0,0,0,0|1,1,0]=4 65 B8R1.1 C(=O)C1=CSC(=N1)Cl SYX00410 [2,0,0,0,0,0|2,0,0]=4 66 B8R1.1 CC1=CN=C(S1)C=O CDS011813 [2,0,0,0,0,0|2,0,0]=4 67 B8R1.1 CC1=NOC(=C1)C=O CDS014208 [2,0,0,0,0,0|1,1,0]=4 68 B8R1.1 NCC1=CC=C(S1)Cl CDS013426 [2,0,0,0,0,0|1,0,1]=4 69 B8R1.1 O=CC1=CN=C(S1)Cl CDS016382 [2,0,0,0,0,0|1,0,0]=3 70 B8R1.1 O=CC1=CN=C(S1)Cl SYX00395 [2,0,0,0,0,0|1,0,0]=3 71 B8R1.1 OCC1=CC(=CS1)Br CDS016046 [2,0,0,0,0,0|1,0,1]=4 72 B8R1.1 OCC1=CC=C(S1)F PHB00247 [2,0,0,0,0,0|0,1,1]=4 73 B8R1.1 OCC1=CN=C(S1)Cl CDS013997 [2,0,0,0,0,0|1,0,1]=4 74 B8R1.18 CC1=CC(=O)NC1=O PH010527 [2,0,0,0,0,0|2,0,0]=4 75 B8R1.7 NC(=O)C1=CC=CN1 CDS004399 [2,0,0,0,0,0|2,0,0]=4 76 B8R1.7 NC(=O)C1=CN=CS1 CDS020516 [2,0,0,0,0,0|2,0,0]=4 77 B8R1.7 NC(=S)C1=CC=CS1 CDS014286 [2,0,0,0,0,0|1,1,0]=4 78 B8R1.7 O=C(O)C1=CC=CO1 S927228 [2,0,0,0,0,0|0,1,0]=3 79 B8R1.7 O=C(O)C1=CC=NN1 CDS005690 [2,0,0,0,0,0|2,0,0]=4 80 B8R1.7 O=C(O)C1=CC=NS1 CDS010046 [2,0,0,0,0,0|1,0,0]=3 81 B8R1.7 O=C(O)C1=CN=CS1 CDS007958 [2,0,0,0,0,0|1,0,0]=3 82 B8R1.7 O=C(O)C1=NC=CN1 CDS019334 [2,0,0,0,0,0|2,0,0]=4 83 B10R1.34 C(=O)C1=C(C(=C(N1)I)C)I S941034 [1,1,0,0,0,0|1,1,0]=4 84 B10R1.131 CC1=C(OC(=C1)/C=N/O)C R787221 [1,1,0,0,0,0|1,1,0]=4 85 B10R1.14 CC1=CC=C(S1)/C(=N\O)/C S755737 [1,1,0,0,0,0|2,0,0]=4 86 B10R1.14 CCC(=O)C1=CC=C(S1)Br CBR01166 [1,1,0,0,0,0|1,1,0]=4 87 B10R1.14 CCC(=O)C1=CC=C(S1)C CBR00320 [1,1,0,0,0,0|2,0,0]=4 88 B10R1.14 COC(=O)C1=CC(=CS1)Br CDS005911 [1,1,0,0,0,0|1,0,0]=3 89 B10R1.14 COC(=O)C1=CC=C(O1)Br S810541 [1,1,0,0,0,0|0,2,0]=4 90 B10R1.14 COC(=O)C1=CN=C(S1)Cl SYX00302 [1,1,0,0,0,0|1,0,0]=3 91 B10R1.14 COC(=O)C1=CN=C(S1)N PH011707 [1,1,0,0,0,0|2,0,0]=4 92 B10R1.14 COC(=O)C1=COC(=N1)Cl SYX00378 [1,1,0,0,0,0|2,0,0]=4 93 B10R1.14 COC(=O)C1=CSC(=N1)Cl SYX00303 [1,1,0,0,0,0|2,0,0]=4 94 B10R1.14 COC(=O)C1=NC(=CS1)Br PHB00113 [1,1,0,0,0,0|2,0,0]=4 95 B10R1.14 COC(=O)C1=NOC(=C1)C EME00018 [1,1,0,0,0,0|2,0,0]=4 96 B10R1.14 O=C(CBr)C1=CC=C(S1)Cl CDS003755 [1,1,0,0,0,0|1,0,0]=3 97 B10R1.31 CC(=O)C1=CC(=CS1)CCl CBR01251 [1,1,0,0,0,0|1,0,0]=3 98 B10R1.31 CCC1=CC=C(O1)C(=O)O CDS002389 [1,1,0,0,0,0|1,1,0]=4 99 B10R1.31 CCC1=CC=C(S1)C(=O)O CDS012603 [1,1,0,0,0,0|1,0,0]=3 100 B10R1.31 CCC1=NOC(=C1)C(=O)O CDS009381 [1,1,0,0,0,0|1,1,0]=4 101 B10R1.31 COC1=NOC(=C1)C(=O)O CDS005261 [1,1,0,0,0,0|1,1,0]=4 102 B10R1.31 CSC1=CC=C(S1)C(=O)O CDS017426 [1,1,0,0,0,0|1,0,0]=3 103 B10R1.31 N#CC1=CNC(=C1)C(=O)O CDS006896 [1,1,0,0,0,0|1,0,1]=4 104 B10R1.31 NCC1=CC=C(S1)C(=O)O PH015546 [1,1,0,0,0,0|1,0,0]=3 105 B10R1.31 O=CC1=CC=C(N1)C(=O)O CDS004821 [1,1,0,0,0,0|2,0,0]=4 106 B10R1.31 O=CC1=CC=C(O1)C(=O)O CDS000126 [1,1,0,0,0,0|1,1,0]=4 107 B10R1.59 CC1=C(SC(=O)N1)C(=O)O OTV000413 [1,1,0,0,0,0|2,0,0]=4 108 B10R1.59 CC1=CC(=C(N1)C)C(=O)O PH010596 [1,1,0,0,0,0|2,0,0]=4 109 B10R1.59 CC1=CC(=C(O1)C(=O)O)C PH014459 [1,1,0,0,0,0|1,1,0]=4 110 B10R1.59 CC1=CC(=C(S1)N)C(=O)O CBR00110 [1,1,0,0,0,0|2,0,0]=4 111 B10R1.59 O=C(O)C1=C(C=C(O1)Br)Br S813745 [1,1,0,0,0,0|0,2,0]=4 112 B10R1.194 CC1=C(C(=NO1)C(=O)O)Br CDS022825 [1,1,0,0,0,0|2,0,0]=4 113 B10R1.194 CC1=C(C(=NO1)C(=O)O)C CDS002734 [1,1,0,0,0,0|2,0,0]=4 114 B10R1.194 CC1=CC=C(N1C)C(=O)O CBR01594 [1,1,0,0,0,0|2,0,0]=4 115 B12R1.48 CC1=CC(=CC=C1C#N)C(=O)O CDS021252 [0,1,0,0,0,1|2,0,0]=4 116 B12R1.48 COC1=C(C=C(C=C1)C(=O)O)Br S561681 [0,1,0,0,0,1|1,1,0]=4 117 B12R1.48 COC1=C(C=C(N=C1)C(=O)O)O CBR02407 [0,1,0,0,0,1|2,0,0]=4 118 B12R1.48 COC1=CC=C(C=C1C)C(=O)O CDS002965 [0,1,0,0,0,1|2,0,0]=4 119 B12R1.48 COC1=CC=C(C=C1Cl)C(=O)N L480983 [0,1,0,0,0,1|2,0,0]=4 120 B12R1.56 COC1=C(N=CC(=C1)C(=O)O)O ADE000652 [0,1,0,0,0,1|2,0,0]=4 121 B12R1.56 COC1=CC(=CC=C1Br)C(=O)O CDS005772 [0,1,0,0,0,1|1,1,0]=4 122 B12R1.56 COC1=CC(=CC=C1Cl)C(=O)O ANV00031 [0,1,0,0,0,1|1,0,0]=3 123 B12R1.232 CC1=C(C=C(C(=C1)O)C(=O)O)C JRD0550 [0,1,0,0,0,1|2,0,0]=4 124 B12R1.232 CC1=C(C=C(C(=C1)O)C(=O)O)Cl JRD0551 [0,1,0,0,0,1|1,0,0]=3 125 B12R1.232 CC1=C(NC(=O)C(=C1)C(=O)O)C CBR00208 [0,1,0,0,0,1|2,0,0]=4 126 B12R1.232 CC1=CC(=C(C=C1I)C(=O)O)I T304727 [0,1,0,0,0,1|1,1,0]=4 127 B12R1.232 NC1=CC(=C(C=C1Cl)C(=O)O)O PH008049 [0,1,0,0,0,1|2,0,0]=4 128 B12R1.232 O=C(O)C1=CC(=C(C=C1F)F)Cl CDS003243 [0,1,0,0,0,1|2,0,0]=4 129 B12R1.367 COC(=O)C1=CC(=C(C=C1)C)C PH000182 [0,1,0,0,0,1|2,0,0]=4 130 B12R1.367 COC(=O)C1=CC=C(C(=C1)Cl)O PH011381 [0,1,0,0,0,1|2,0,0]=4 131 B12R1.893 CC1=C(C(=CC=C1C(=O)O)F)Cl PH017348 [0,1,0,0,0,1|2,0,0]=4 132 B12R1.893 CC1=C(C(=CC=C1O)C(=O)O)O S947814 [0,1,0,0,0,1|2,0,0]=4 133 B12R1.893 CC1=C(C=CC(=C1N)C(=O)O)Cl T276375 [0,1,0,0,0,1|1,0,0]=3 134 B12R1.893 O=C(O)C1=CC=C(C(=C1Cl)F)Cl MNO000056 [0,1,0,0,0,1|2,0,0]=4 135 B12R1.893 O=C(O)C1=CC=C(C(=C1F)Cl)F CDS001173 [0,1,0,0,0,1|2,0,0]=4 136 B12R1.1005 CC1=C(C(=CC(=C1)C(=O)O)N)Cl PH015483 [0,1,0,0,0,1|1,0,0]=3 137 B12R1.1005 CC1=C(C(=O)C=C(O1)C(=O)O)C T310166 [0,1,0,0,0,1|1,1,0]=4 138 B12R1.1005 CC1=C(C=C(C=C1Cl)C(=O)O)N PH018740 [0,1,0,0,0,1|1,0,0]=3 139 B12R1.1005 CC1=C(C=C(C=C1N)C(=O)O)N PH011653 [0,1,0,0,0,1|2,0,0]=4 140 B12R1.1005 CC1=CC(=CC(=C1O)C)C(=O)O PH000053 [0,1,0,0,0,1|2,0,0]=4 141 B12R1.1005 NC1=CC(=CC(=C1Cl)Cl)C(=O)O PH015088 [0,1,0,0,0,1|2,0,0]=4 142 B12R1.1005 O=C(O)C1=CC(=C(C(=C1)Cl)F)F CDS022145 [0,1,0,0,0,1|2,0,0]=4 143 B12R1.358 COC(=O)C1=CC(=CC(=C1)Cl)Cl S746266 [0,1,0,0,0,1|2,0,0]=4 144 B12R1.358 COC(=O)C1=CC(=CC(=O)O1)C T310018 [0,1,0,0,0,1|1,1,0]=4 145 B12R1.358 COC(=O)C1=NC(=NC(=C1)C)O JRD0865 [0,1,0,0,0,1|2,0,0]=4 146 B12R1.511 CC1=CC(=C(C(=C1)C(=O)O)O)Br CDS023505 [0,1,0,0,0,1|1,1,0]=4 147 B12R1.511 CC1=CC(=C(C(=C1)C(=O)O)O)C R179574 [0,1,0,0,0,1|2,0,0]=4 148 B12R1.511 CC1=CC(=C(C(=C1)Cl)O)C(=O)O PH008020 [0,1,0,0,0,1|1,0,0]=3 149 B12R1.63 COC(=O)C1=CC(=C(O1)Cl)[Hg]Cl S813311 [0,2,0,0,0,0|1,1,0]=4 150 B12R1.362 COC(=O)C1=C(C(=C(S1)C)C)N L133825 [0,2,0,0,0,0|1,0,0]=3 151 B12R1.362 COC(=O)C1=C(C(=C(S1)C)O)O PH001488 [0,2,0,0,0,0|2,0,0]=4 152 B10R1.39 CCC1=C(SC=N1)C(=O)O OTV000450 [0,0,1,1,0,0|1,0,1]=4 153 B12R2.252 O=C(O)C1=CC2=C(S1)C=CS2 CDS002700 [0,1,0,1,0,0|1,0,1]=4 154 B8R0.2 C(=O)/C(=C(\Br)/C(=O)O)/Cl R735744 [0,0,1,0,1,0|2,0,0]=4 155 B10R1.8 C(=O)C1=CC(=NC(=C1)C)Cl JRD0371 [1,0,0,0,0,1|1,0,0]=3 156 B10R1.8 CC1=CC(=CC(=C1)C=O)F CDS010702 [1,0,0,0,0,1|1,1,0]=4 157 B10R1.8 CC1=CC(=CC(=N1)Cl)CO JRD0950 [1,0,0,0,0,1|1,0,1]=4 158 B10R1.8 O=CC1=CC(=CC(=C1)Cl)F L300993 [1,0,0,0,0,1|2,0,0]=4 159 B10R1.54 CC1=CN(N=C1)CC(=O)O CBR02380 [1,0,0,0,0,1|2,0,0]=4 160 B10R1.54 O=C(O)CC1=NC(=CS1)Cl PHB00307 [1,0,0,0,0,1|2,0,0]=4 161 B12R1.19 CC(=O)NC1=CC(=C(C=C1)C)Cl S753084 [0,0,0,0,0,2|2,0,0]=4 162 B12R1.19 CC(=O)NC1=CC(=C(C=C1)Cl)C S752061 [0,0,0,0,0,2|2,0,0]=4 163 B12R1.19 CC1=CC=C(C=C1Cl)NC(=O)N S534447 [0,0,0,0,0,2|2,0,0]=4 164 B12R1.19 O=C(O)CC1=CC=C(C(=C1)F)Cl CDS022092 [0,0,0,0,0,2|2,0,0]=4 165 B12R1.101 CC1=CC(=CC(=C1)CC(=O)O)C CDS003331 [0,0,0,0,0,2|2,0,0]=4 166 B12R1.101 O=C(O)CC1=CC(=CC(=C1)Cl)F L301000 [0,0,0,0,0,2|2,0,0]=4