0 B11R1.3 B(c1ccc(cc1)CC)(O)O LS10888 [0,0,0,0,0,0|3,0,1]=4 1 B11R1.3 B(c1ccc(cc1)OC)(O)O LS10897 [0,0,0,0,0,0|2,0,1]=3 2 B11R1.3 B(c1ccc(cc1)SC)(O)O LS10900 [0,0,0,0,0,0|2,1,1]=4 3 B11R1.3 B(c1ccc(nc1)OC)(O)O LS11100 [0,0,0,0,0,0|3,0,1]=4 4 B11R1.3 CC(=C)c1ccc(cc1)OC LS10061 [0,0,0,0,0,0|1,0,0]=1 5 B11R1.3 CC(=O)c1ccc(nc1)OC LS20033 [0,0,0,0,0,0|1,0,0]=1 6 B11R1.3 CN(C)c1ccc(cc1)C=O LS10650 [0,0,0,0,0,0|4,0,0]=4 7 B11R1.3 CN(C)c1ccc(cc1)OC LS10085 [0,0,0,0,0,0|2,0,0]=2 8 B11R1.3 CNc1ccc(cc1)[N+](=O)[O-] LS11522 [0,0,0,0,0,0|3,0,0]=3 9 B11R1.3 COc1ccc(cc1)C(=O)O LS11457 [0,0,0,0,0,0|1,0,0]=1 10 B11R1.3 COc1ccc(cn1)[N+](=O)[O-] LS20663 [0,0,0,0,0,0|3,0,0]=3 11 B11R1.3 C[C@@H](c1ccc(cc1)OC)N LS30183 [0,0,0,0,0,0|1,0,1]=2 12 B11R1.3 C[C@H](c1ccc(cc1)OC)N LS30182 [0,0,0,0,0,0|1,0,1]=2 13 B11R1.3 c1cc(ccc1C=O)C(=O)O LS10649 [0,0,0,0,0,0|3,0,0]=3 14 B11R1.3 c1cc(ccc1CCl)C(=O)O LS11536 [0,0,0,0,0,0|3,0,0]=3 15 B11R1.3 c1cc(ccc1CO)[N+](=O)[O-] LS10721 [0,0,0,0,0,0|4,0,0]=4 16 B10R1.13 B(c1ccc(cc1)C)(O)O LS00088 [1,0,0,0,0,0|2,0,1]=4 17 B10R1.13 B(c1ccc(cc1)O)(O)O LS10892 [1,0,0,0,0,0|2,0,1]=4 18 B10R1.13 CC(=O)c1ccc(cc1)Br LS11874 [1,0,0,0,0,0|1,0,0]=2 19 B10R1.13 CC(=O)c1ccc(cc1)F LS11575 [1,0,0,0,0,0|1,0,0]=2 20 B10R1.13 CC(=O)c1ccc(cc1)N LS10360 [1,0,0,0,0,0|1,0,0]=2 21 B10R1.13 CC(=O)c1ccc(cc1)O LS10359 [1,0,0,0,0,0|0,0,0]=1 22 B10R1.13 CC(=O)c1ccc(cn1)Br LS20859 [1,0,0,0,0,0|2,0,0]=3 23 B10R1.13 CC(=O)c1ccc(nc1)Br LS21178 [1,0,0,0,0,0|2,0,0]=3 24 B10R1.13 CN(C)c1ccc(cc1)Br LS10693 [1,0,0,0,0,0|3,0,0]=4 25 B10R1.13 CN(C)c1ccc(cc1)Cl LS10239 [1,0,0,0,0,0|3,0,0]=4 26 B10R1.13 Cc1ccc(cn1)C(=O)O LS20541 [1,0,0,0,0,0|2,0,0]=3 27 B10R1.13 Cc1ncc(cn1)C(=O)C LS20101 [1,0,0,0,0,0|2,0,0]=3 28 B10R1.13 Cc1ncc(cn1)C(=O)O LS20220 [1,0,0,0,0,0|3,0,0]=4 29 B10R1.13 c1c(ncc(n1)O)C(=O)O LS20206 [1,0,0,0,0,0|3,0,0]=4 30 B10R1.13 c1cc(ccc1C(=N)N)Br LS00131 [1,0,0,0,0,0|3,0,0]=4 31 B10R1.13 c1cc(ccc1C(=O)Cl)N LS11728 [1,0,0,0,0,0|2,0,0]=3 32 B10R1.13 c1cc(ccc1C(=O)O)Cl LS10674 [1,0,0,0,0,0|2,0,0]=3 33 B10R1.13 c1cc(ccc1N)[N+](=O)[O-] LS10622 [1,0,0,0,0,0|3,0,0]=4 34 B10R1.13 c1cc(ccc1[N+](=O)[O-])Cl LS10621 [1,0,0,0,0,0|3,0,0]=4 35 B10R1.13 c1cc(ncc1Br)C(=O)O LS20244 [1,0,0,0,0,0|3,0,0]=4 36 B10R1.13 c1cc(ncc1C(=O)O)Cl LS20664 [1,0,0,0,0,0|3,0,0]=4 37 B10R1.13 c1cc(ncc1C(=O)O)N LS20730 [1,0,0,0,0,0|3,0,0]=4 38 B10R1.13 c1cc(ncc1F)C(=O)O LS20092 [1,0,0,0,0,0|3,0,0]=4 39 B10R1.13 c1cc(ncc1[N+](=O)[O-])O LS20531 [1,0,0,0,0,0|3,0,0]=4 40 B12R1.5 COC(=O)c1ccc(cc1)C#C LS10765 [0,1,0,0,0,0|1,0,1]=3 41 B12R1.5 COC(=O)c1ccc(cc1)CBr LS10680 [0,1,0,0,0,0|2,0,0]=3 42 B12R1.5 COc1ccc(cc1)C(=O)CBr LS11455 [0,1,0,0,0,0|0,0,0]=1 43 B12R1.5 c1cc(ccc1C#N)C(=O)CBr LS11692 [0,1,0,0,0,0|2,0,0]=3 44 B12R1.6 CC(C)(c1ccc(cc1)OC)O LS10171 [0,1,0,0,0,0|0,0,2]=3 45 B12R1.6 COc1ccc(cc1)S(=O)(=O)Cl LS10598 [0,1,0,0,0,0|2,0,0]=3 46 B12R1.48 B(c1ccc(c(c1)Cl)OC)(O)O LS11004 [0,1,0,0,0,0|2,0,1]=4 47 B12R1.48 B(c1ccc(c(c1)F)OC)(O)O LS10758 [0,1,0,0,0,0|2,0,1]=4 48 B12R1.48 CNc1ccc(cc1N)[N+](=O)[O-] LS11355 [0,1,0,0,0,0|3,0,0]=4 49 B12R1.48 COc1c(cc(cn1)C(=O)O)Cl LS20068 [0,1,0,0,0,0|2,0,0]=3 50 B12R1.48 COc1ccc(cc1F)[N+](=O)[O-] LS10761 [0,1,0,0,0,0|2,0,0]=3 51 B12R1.48 COc1ccc(cc1N)C(=O)O LS11205 [0,1,0,0,0,0|1,0,0]=2 52 B12R1.48 Cc1cc(ccc1C#N)C(=O)O LS00053 [0,1,0,0,0,0|3,0,0]=4 53 B12R1.48 Cc1cc(ccc1OC)[N+](=O)[O-] LS10772 [0,1,0,0,0,0|2,0,0]=3 54 B12R1.113 B(c1ccc(cc1)COC)(O)O LS10896 [0,1,0,0,0,0|2,0,1]=4 55 B12R1.113 B(c1ccc(cc1)OCC)(O)O LS10887 [0,1,0,0,0,0|2,0,1]=4 56 B12R1.113 CCOc1ccc(cn1)[N+](=O)[O-] LS20351 [0,1,0,0,0,0|3,0,0]=4 57 B12R1.113 c1cc(ccc1CCO)[N+](=O)[O-] LS10575 [0,1,0,0,0,0|3,0,0]=4 58 B12R1.256 B(c1ccc(cc1)C(=O)C)(O)O LS10863 [0,1,0,0,0,0|2,0,0]=3 59 B12R1.256 B(c1ccc(cc1)C(=O)Cl)(O)O LS10880 [0,1,0,0,0,0|3,0,0]=4 60 B12R1.256 B(c1ccc(cc1)C(=O)N)(O)O LS10913 [0,1,0,0,0,0|3,0,0]=4 61 B12R1.256 B(c1ccc(cc1)C(=O)O)(O)O LS10877 [0,1,0,0,0,0|3,0,0]=4 62 B12R1.256 c1cc(ccc1C(=O)N)[N+](=O)[O-] LS10641 [0,1,0,0,0,0|3,0,0]=4 63 B12R1.256 c1cc(ccc1C(=O)O)[N+](=O)[O-] LS10118 [0,1,0,0,0,0|3,0,0]=4 64 B12R1.452 B(c1ccc(cc1Cl)OC)(O)O LS10757 [0,1,0,0,0,0|2,0,1]=4 65 B12R1.452 B(c1ccc(cc1F)OC)(O)O LS10980 [0,1,0,0,0,0|2,0,1]=4 66 B12R1.452 CC(=O)c1ccc(cc1F)OC LS11613 [0,1,0,0,0,0|0,0,0]=1 67 B12R1.452 COc1ccc(c(c1)Cl)C(=O)O LS11741 [0,1,0,0,0,0|1,0,0]=2 68 B12R1.452 COc1ccc(c(c1)F)[N+](=O)[O-] LS10312 [0,1,0,0,0,0|2,0,0]=3 69 B12R1.452 COc1ccc(c(c1)N)C(=O)O LS10553 [0,1,0,0,0,0|1,0,0]=2 70 B12R1.452 COc1ccc(c(n1)Cl)[N+](=O)[O-] LS20710 [0,1,0,0,0,0|3,0,0]=4 71 B12R1.452 COc1ccc(c(n1)N)[N+](=O)[O-] LS20712 [0,1,0,0,0,0|3,0,0]=4 72 B12R1.452 Cc1c(ccc(n1)OC)[N+](=O)[O-] LS20739 [0,1,0,0,0,0|3,0,0]=4 73 B12R1.452 Cc1cc(ncc1[N+](=O)[O-])OC LS20324 [0,1,0,0,0,0|3,0,0]=4 74 B12R1.452 c1cc(c(cc1C#N)F)C(=O)O LS11606 [0,1,0,0,0,0|3,0,0]=4 75 B12R1.4 CC(=O)Oc1ccc(cc1)C=C LS00144 [0,0,0,0,0,1|1,0,1]=3 76 B12R1.4 CCc1ccc(cc1)CC(=O)C LS10066 [0,0,0,0,0,1|1,0,0]=2 77 B12R1.4 COc1ccc(cc1)CC(=O)O LS11415 [0,0,0,0,0,1|1,0,0]=2 78 B12R1.4 c1cc(ccc1CC(=O)O)CBr LS11535 [0,0,0,0,0,1|3,0,0]=4 79 B9R1.1 C=Cc1ccc(cc1)Br LS11650 [2,0,0,0,0,0|1,0,1]=4 80 B9R1.1 C=Cc1ccc(cc1)Cl LS11649 [2,0,0,0,0,0|1,0,1]=4 81 B9R1.1 CCc1ccc(cc1)F LS11765 [2,0,0,0,0,0|1,0,1]=4 82 B9R1.1 COc1ccc(cc1)O LS10474 [2,0,0,0,0,0|0,0,1]=3 83 B9R1.1 COc1ccc(cc1)S LS11831 [2,0,0,0,0,0|0,1,0]=3 84 B9R1.1 COc1ccc(cn1)Br LS21039 [2,0,0,0,0,0|2,0,0]=4 85 B9R1.1 COc1ccc(cn1)F LS20238 [2,0,0,0,0,0|2,0,0]=4 86 B9R1.1 COc1ccc(cn1)N LS20615 [2,0,0,0,0,0|2,0,0]=4 87 B9R1.1 COc1ccc(nc1)Cl LS20524 [2,0,0,0,0,0|2,0,0]=4 88 B9R1.1 Cc1ccc(cc1)C#C LS10578 [2,0,0,0,0,0|0,0,2]=4 89 B9R1.1 Cc1ccc(cc1)CBr LS11264 [2,0,0,0,0,0|1,0,1]=4 90 B9R1.1 Cc1ccc(cc1)CN LS11220 [2,0,0,0,0,0|1,0,1]=4 91 B9R1.1 Cc1ccc(cc1)CO LS11273 [2,0,0,0,0,0|0,0,2]=4 92 B9R1.1 Cc1ccc(nc1)OC LS20323 [2,0,0,0,0,0|1,0,0]=3 93 B9R1.1 c1cc(ccc1C=O)Cl LS10198 [2,0,0,0,0,0|1,0,0]=3 94 B9R1.1 c1cc(ncc1Br)C=O LS20518 [2,0,0,0,0,0|2,0,0]=4 95 B9R1.1 c1cc(ncc1C=O)Br LS20544 [2,0,0,0,0,0|2,0,0]=4 96 B9R1.1 c1cc(ncc1C=O)Cl LS20242 [2,0,0,0,0,0|2,0,0]=4 97 B9R1.1 c1cc(ncc1Cl)C=O LS20775 [2,0,0,0,0,0|2,0,0]=4 98 B9R1.6 CC(=O)c1cccnc1 LS20960 [2,0,0,0,0,0|1,0,0]=3 99 B9R1.6 C[C@@H](c1ccccc1)N LS30171 [2,0,0,0,0,0|1,0,1]=4 100 B9R1.6 C[C@H](c1ccccc1)N LS30099 [2,0,0,0,0,0|1,0,1]=4 101 B9R1.6 c1ccc(cc1)C(=N)N LS10719 [2,0,0,0,0,0|2,0,0]=4 102 B9R1.6 c1ccc(cc1)C(=O)O LS41489 [2,0,0,0,0,0|1,0,0]=3 103 B9R1.6 c1ccc(cc1)C(=S)N LS10766 [2,0,0,0,0,0|1,1,0]=4 104 B11R1.279 COc1ccc(c(c1)F)C=O LS10504 [1,1,0,0,0,0|0,0,0]=2 105 B11R1.279 COc1ccc(c(c1)F)C=O LS11583 [1,1,0,0,0,0|0,0,0]=2 106 B11R1.279 COc1ccc(c(c1)F)NN LS10185 [1,1,0,0,0,0|2,0,0]=4 107 B11R1.279 COc1ccc(c(c1)F)OC LS10379 [1,1,0,0,0,0|1,0,0]=3 108 B11R1.279 COc1ccc(cc1Cl)CN LS10670 [1,1,0,0,0,0|1,0,1]=4 109 B11R1.279 COc1ccc(cc1O)C#N LS11706 [1,1,0,0,0,0|1,0,1]=4 110 B11R1.279 COc1ccc(cc1O)C=O LS10550 [1,1,0,0,0,0|0,0,0]=2 111 B11R1.279 c1cc(c(cc1C#N)O)C=O LS10079 [1,1,0,0,0,0|2,0,0]=4 112 B11R1.19 Cc1ccc(cc1)S(=O)(=O)O LS30073 [1,1,0,0,0,0|2,0,0]=4 113 B11R1.19 Cc1ccc(cc1)S(=O)(=O)O LS30074 [1,1,0,0,0,0|2,0,0]=4 114 B11R1.19 Cc1ccc(cc1)S(=O)(=O)[O-] LS40936 [1,1,0,0,0,0|2,0,0]=4 115 B11R1.19 c1cc(ccc1O)S(=O)(=O)O LS10671 [1,1,0,0,0,0|2,0,0]=4 116 B11R1.19 c1cc(ccc1O)S(=O)(=O)[O-] LS40551 [1,1,0,0,0,0|2,0,0]=4 117 B11R1.19 c1cc(ccc1O)S(=O)(=O)[O-] LS40552 [1,1,0,0,0,0|2,0,0]=4 118 B11R1.21 Cc1ccc(cc1Br)C(=O)O LS10330 [1,1,0,0,0,0|1,0,0]=3 119 B11R1.21 Cc1ccc(cc1Br)[N+](=O)[O-] LS10327 [1,1,0,0,0,0|2,0,0]=4 120 B11R1.21 Cc1ccc(cc1Cl)C(=O)O LS10663 [1,1,0,0,0,0|1,0,0]=3 121 B11R1.21 Cc1ccc(cc1F)C(=O)O LS10532 [1,1,0,0,0,0|1,0,0]=3 122 B11R1.21 Cc1ccc(cc1F)[N+](=O)[O-] LS10437 [1,1,0,0,0,0|2,0,0]=4 123 B11R1.21 c1cc(c(cc1C(=O)O)F)F LS11167 [1,1,0,0,0,0|2,0,0]=4 124 B11R1.21 c1cc(c(cc1C(=O)[O-])F)F LS11168 [1,1,0,0,0,0|2,0,0]=4 125 B11R1.22 COC(=O)c1ccc(nc1)Cl LS20217 [1,1,0,0,0,0|2,0,0]=4 126 B11R1.22 COC(=O)c1ccc(nc1)N LS20441 [1,1,0,0,0,0|2,0,0]=4 127 B11R1.22 Cc1ccc(cn1)C(=O)OC LS20731 [1,1,0,0,0,0|1,0,0]=3 128 B11R1.22 c1cc(ccc1C(=O)CN)Br LS11597 [1,1,0,0,0,0|1,0,0]=3 129 B11R1.22 c1cc(ccc1C(=O)NN)Cl LS11767 [1,1,0,0,0,0|2,0,0]=4 130 B11R1.22 c1cc(ccc1C(CN)O)O LS41256 [1,1,0,0,0,0|0,0,2]=4 131 B11R1.166 CC(=O)c1ccc(cc1Cl)Br LS10361 [1,1,0,0,0,0|1,0,0]=3 132 B11R1.166 CC(=O)c1ccc(cc1F)Cl LS10306 [1,1,0,0,0,0|1,0,0]=3 133 B11R1.166 CC(=O)c1ccc(cc1O)F LS10126 [1,1,0,0,0,0|1,0,0]=3 134 B11R1.166 Cc1cc(ccc1C(=O)O)F LS10581 [1,1,0,0,0,0|2,0,0]=4 135 B11R1.166 Cc1cc(ccc1C(C)C)O LS10720 [1,1,0,0,0,0|1,0,1]=4 136 B11R1.166 Cc1ccc(c(c1)F)C(=O)O LS10521 [1,1,0,0,0,0|1,0,0]=3 137 B11R1.166 Cc1ccc(c(c1)F)[N+](=O)[O-] LS10436 [1,1,0,0,0,0|2,0,0]=4 138 B11R1.166 Cc1ccc(c(n1)Cl)C(=O)O LS20787 [1,1,0,0,0,0|2,0,0]=4 139 B11R1.166 c1cc(c(cc1Br)Br)C(=O)O LS10326 [1,1,0,0,0,0|2,0,0]=4 140 B11R1.166 c1cc(c(cc1Br)Cl)C(=O)O LS10346 [1,1,0,0,0,0|2,0,0]=4 141 B11R1.166 c1cc(c(cc1Br)F)C(=O)O LS10691 [1,1,0,0,0,0|2,0,0]=4 142 B11R1.166 c1cc(c(cc1Br)N)C(=O)O LS11470 [1,1,0,0,0,0|2,0,0]=4 143 B11R1.166 c1cc(c(cc1Cl)Cl)C(=O)O LS10673 [1,1,0,0,0,0|2,0,0]=4 144 B11R1.166 c1cc(c(cc1Cl)N)C(=O)N LS10587 [1,1,0,0,0,0|2,0,0]=4 145 B11R1.166 c1cc(c(cc1Cl)N)C(=O)O LS11433 [1,1,0,0,0,0|2,0,0]=4 146 B11R1.166 c1cc(c(cc1Cl)O)C(=O)O LS10716 [1,1,0,0,0,0|2,0,0]=4 147 B11R1.166 c1cc(c(cc1F)F)C(=O)[O-] LS11163 [1,1,0,0,0,0|2,0,0]=4 148 B11R1.166 c1cc(c(cc1F)N)C(=O)O LS10234 [1,1,0,0,0,0|2,0,0]=4 149 B11R1.166 c1cc(c(cc1F)O)C(=O)O LS11396 [1,1,0,0,0,0|2,0,0]=4 150 B11R1.166 c1cc(c(cc1N)Cl)C(=O)O LS10725 [1,1,0,0,0,0|2,0,0]=4 151 B11R1.166 c1cc(c(cc1O)Cl)C(=O)O LS11739 [1,1,0,0,0,0|1,0,0]=3 152 B11R1.166 c1cc(c(cc1O)F)[N+](=O)[O-] LS00120 [1,1,0,0,0,0|2,0,0]=4 153 B11R1.166 c1cc(c(cc1O)I)[N+](=O)[O-] LS10155 [1,1,0,0,0,0|2,0,0]=4 154 B11R1.166 c1cc(c(cc1O)O)C(=O)N LS10714 [1,1,0,0,0,0|1,0,0]=3 155 B13R1.36 COc1ccc(cc1)C(C(=O)O)O LS11566 [0,1,0,0,0,1|1,0,0]=3 156 B13R1.585 B(c1ccc(cc1)NC(=O)C)(O)O LS10862 [0,1,0,0,0,1|2,0,0]=4 157 B13R1.585 B(c1ccc(cc1)OC(=O)C)(O)O LS10860 [0,1,0,0,0,1|2,0,0]=4 158 B13R1.653 COc1ccc(c(c1)Cl)CC(=O)O LS10685 [0,1,0,0,0,1|1,0,0]=3 159 B13R1.537 B(c1ccc(cc1)C(=O)OC)(O)O LS10894 [0,2,0,0,0,0|2,0,0]=4 160 B13R1.537 C[C@H](c1ccc(cc1)C(=O)OC)N LS30135 [0,2,0,0,0,0|1,0,0]=3 161 B13R1.3088 COc1ccc(cc1N)C(=O)OC LS11206 [0,2,0,0,0,0|0,0,0]=2 162 B13R1.3088 COc1ccc(cc1O)C(=O)OC LS11837 [0,2,0,0,0,0|0,0,0]=2 163 B13R1.338 CC(=O)c1ccc(cc1)C(F)(F)F LS11186 [0,2,0,0,0,0|2,0,0]=4 164 B13R1.428 COc1cc(c(c(c1)Cl)[N+](=O)[O-])Cl LS10046 [0,2,0,0,0,0|2,0,0]=4 165 B13R2.2121 COc1ccc2c(c1)NC(=O)C2 LS40246 [0,0,0,1,0,1|1,0,0]=3 166 B13R2.2121 COc1ccc2c(c1)sc(n2)Br LS40639 [0,0,0,1,0,1|1,1,0]=4 167 B13R2.2121 Cc1cc2cc(ccc2[nH]1)OC LS00081 [0,0,0,1,0,1|1,0,0]=3 168 B13R2.2130 c1cc2c(cc1C#N)COC2=O LS11431 [0,1,0,1,0,0|2,0,0]=4 169 B13R2.430 CC(=O)c1ccc2cc[nH]c2c1 LS20042 [0,1,0,1,0,0|1,0,1]=4 170 B9R1.35 Cc1ccc(s1)C(=O)O LS20662 [1,0,0,0,1,0|2,0,0]=4 171 B11R1.20 CC(=O)Cc1ccc(cc1)Br LS11255 [1,0,0,0,0,1|1,0,0]=3 172 B11R1.20 CC(=O)Cc1ccc(cc1)Cl LS11258 [1,0,0,0,0,1|1,0,0]=3 173 B11R1.20 CC(=O)Cc1ccc(cc1)F LS11260 [1,0,0,0,0,1|1,0,0]=3 174 B11R1.20 CC(=O)Oc1ccc(cc1)F LS10377 [1,0,0,0,0,1|1,0,0]=3 175 B11R1.20 Cc1ccc(cc1)CC(=O)C LS11261 [1,0,0,0,0,1|0,0,0]=2 176 B11R1.20 Cc1ccc(cc1)NC(=O)C LS11875 [1,0,0,0,0,1|0,0,0]=2 177 B11R1.20 c1cc(ccc1CC(=O)N)O LS11370 [1,0,0,0,0,1|1,0,0]=3 178 B11R1.20 c1cc(ccc1CC(=O)O)Br LS10304 [1,0,0,0,0,1|2,0,0]=4 179 B11R1.20 c1cc(ccc1CC(=O)O)O LS10592 [1,0,0,0,0,1|1,0,0]=3 180 B11R1.266 COc1cccc(c1)C(=O)O LS11528 [0,0,0,0,1,1|1,0,0]=3 181 B13R1.3 COc1ccc(cc1)\C=C\C(=O)O LS11390 [0,0,0,0,0,2|1,0,0]=3