0 B9R1.6 CC(=O)c1ccccc1 M20888 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.6 CC(=O)c1cnccn1 M20258 [0,0,0,0,0,0|2,0,0]=2 2 B9R1.6 C[C@H](O)c1ccccc1 M19564 [0,0,0,0,0,0|2,0,2]=4 3 B9R1.6 N=C(N)c1ccccc1 M21570 [0,0,0,0,0,0|2,0,0]=2 4 B9R1.6 NC(=O)C1=CC=CC=C1 M18793 [0,0,0,0,0,0|1,0,0]=1 5 B9R1.6 NC(=O)C1=CC=CC=N1 M18028 [0,0,0,0,0,0|2,0,0]=2 6 B9R1.6 NC(=O)C1=CC=CN=C1 M16902 [0,0,0,0,0,0|0,0,0]=0 7 B9R1.6 NC(=O)C1=CC=NC=C1 M11951 [0,0,0,0,0,0|2,0,0]=2 8 B9R1.6 NC(=O)C1=NC=CN=C1 M16904 [0,0,0,0,0,0|1,0,0]=1 9 B9R1.6 NC(=S)C1=CC=NC=C1 M13498 [0,0,0,0,0,0|2,1,0]=3 10 B9R1.6 O=C(O)C1=CC=CC=C1 M15503 [0,0,0,0,0,0|2,0,0]=2 11 B9R1.6 O=C(O)C1=CC=CN=C1 M15214 [0,0,0,0,0,0|1,0,0]=1 12 B9R1.6 O=C(O)C1=NC=CN=C1 M16905 [0,0,0,0,0,0|2,0,0]=2 13 B9R1.6 O=C(O)c1ccccn1 M19678 [0,0,0,0,0,0|3,0,0]=3 14 B9R1.6 O=C(O)c1ccncc1 M22651 [0,0,0,0,0,0|3,0,0]=3 15 B9R1.6 O=C([O-])c1ccccc1 M21192 [0,0,0,0,0,0|2,0,0]=2 16 B9R1.6 O=C([O-])c1ccccn1 M18036 [0,0,0,0,0,0|3,0,0]=3 17 B9R1.6 O=[PH](O)c1ccccc1 M27267 [0,0,0,0,0,0|3,0,0]=3 18 B9R1.6 OB(O)c1ccccc1 M27962 [0,0,0,0,0,0|3,0,1]=4 19 B8R1.2 C=CC1=CC=CC=N1 M19493 [1,0,0,0,0,0|3,0,0]=4 20 B8R1.2 COc1ccccc1 M20226 [1,0,0,0,0,0|3,0,0]=4 21 B8R1.2 COc1cnccn1 M24247 [1,0,0,0,0,0|3,0,0]=4 22 B8R1.2 NCC1=CC=CN=C1 M14288 [1,0,0,0,0,0|0,0,1]=2 23 B8R1.2 NCc1ccccc1 M19712 [1,0,0,0,0,0|1,0,1]=3 24 B8R1.2 O=CC1=CC=CC=C1 M17745 [1,0,0,0,0,0|1,0,0]=2 25 B8R1.2 OCC1=CC=CC=C1 M10041 [1,0,0,0,0,0|1,0,2]=4 26 B8R1.2 OCC1=CN=CC=C1 M10048 [1,0,0,0,0,0|0,0,2]=3 27 B10R1.13 CC(=O)C1=CC=C(C)C=C1 M23388 [0,1,0,0,0,0|2,0,0]=3 28 B10R1.13 CC(=O)C1=CC=C(O)C=C1 M19367 [0,1,0,0,0,0|2,0,0]=3 29 B10R1.13 Cc1ccc(C(=O)O)cc1 M22657 [0,1,0,0,0,0|2,0,0]=3 30 B10R1.13 NC(=O)c1ccc(N)nc1 M20842 [0,1,0,0,0,0|0,0,0]=1 31 B10R1.13 NC1=CC=C(C(=O)O)C=C1 M12088 [0,1,0,0,0,0|2,0,0]=3 32 B10R1.13 Nc1ccc(C(=O)O)cn1 M21251 [0,1,0,0,0,0|1,0,0]=2 33 B10R1.13 O=C(O)C1=CC=C(O)C=C1 M19308 [0,1,0,0,0,0|2,0,0]=3 34 B10R1.13 O=C(O)c1ccc(O)nc1 M19612 [0,1,0,0,0,0|1,0,0]=2 35 B10R1.13 O=C1C=CC(C(=O)O)=CO1 M21279 [0,1,0,0,0,0|2,0,0]=3 36 B10R1.13 O=[N+]([O-])c1ccc(O)cc1 M20047 [0,1,0,0,0,0|3,0,0]=4 37 B10R1.15 CNC(=O)c1ccccc1 M26316 [0,1,0,0,0,0|1,0,0]=2 38 B10R1.15 CNC(=O)c1cccnc1 M20018 [0,1,0,0,0,0|0,0,0]=1 39 B10R1.15 COC(=O)c1ccccn1 M27521 [0,1,0,0,0,0|3,0,0]=4 40 B10R1.15 COC(=O)c1cccnc1 M20301 [0,1,0,0,0,0|1,0,0]=2 41 B10R1.15 NCC(O)c1ccccc1 M19713 [0,1,0,0,0,0|1,0,2]=4 42 B10R1.15 NNC(=O)C1=CC=CC=N1 M11949 [0,1,0,0,0,0|2,0,0]=3 43 B10R1.15 NNC(=O)C1=CC=NC=C1 M14975 [0,1,0,0,0,0|2,0,0]=3 44 B10R1.15 NNC(=O)C1=CN=CC=C1 M15011 [0,1,0,0,0,0|0,0,0]=1 45 B10R1.15 O=CC(=O)c1ccccc1 M28183 [0,1,0,0,0,0|2,0,0]=3 46 B10R1.28 NS(=O)(=O)C1=CC=CC=C1 M17719 [0,1,0,0,0,0|2,0,0]=3 47 B10R1.61 CC(=O)C1=CC=CC=C1O M17863 [0,1,0,0,0,0|2,0,0]=3 48 B10R1.61 CC(=O)c1ccccc1C M28091 [0,1,0,0,0,0|2,0,0]=3 49 B10R1.61 Cc1ccccc1C(=O)O M21382 [0,1,0,0,0,0|2,0,0]=3 50 B10R1.61 NC(=O)C1=CC=CC=C1O M15487 [0,1,0,0,0,0|1,0,0]=2 51 B10R1.61 NC(=O)C1=NC=CNC1=O M15009 [0,1,0,0,0,0|1,0,1]=3 52 B10R1.61 Nc1ccccc1C(=O)O M19857 [0,1,0,0,0,0|2,0,0]=3 53 B10R1.61 O=C(O)C1=CC=CC=C1I M24907 [0,1,0,0,0,0|2,0,0]=3 54 B10R1.61 O=C(O)C1=CC=CC=C1O M15674 [0,1,0,0,0,0|2,0,0]=3 55 B10R1.61 O=C(O)C1=NC=CC=C1S M24253 [0,1,0,0,0,0|3,0,0]=4 56 B10R1.61 O=C(O)c1ncccc1O M20615 [0,1,0,0,0,0|3,0,0]=4 57 B10R1.61 O=C([O-])C1=CC=CC=C1O M14942 [0,1,0,0,0,0|2,0,0]=3 58 B10R1.113 C[n+]1cccc(C(=O)O)c1 M18902 [0,1,0,0,0,0|1,0,1]=3 59 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 M18756 [0,1,0,0,0,0|1,0,1]=3 60 B10R1.113 C[n+]1cccc(C(N)=O)c1 M19773 [0,1,0,0,0,0|0,0,1]=2 61 B10R1.113 Cc1cccc(C(=O)Cl)c1 M21101 [0,1,0,0,0,0|2,0,0]=3 62 B10R1.113 NC(=O)C1=CC(N)=CC=C1 M14208 [0,1,0,0,0,0|1,0,0]=2 63 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 M13105 [0,1,0,0,0,0|0,0,1]=2 64 B10R1.113 O=C(O)C1=CC(Br)=CC=C1 M29526 [0,1,0,0,0,0|2,0,0]=3 65 B10R1.113 O=C(O)C1=C[N+]([O-])=CC=C1 M13693 [0,1,0,0,0,0|1,0,1]=3 66 B10R1.113 O=C(O)c1cccc(O)c1 M19679 [0,1,0,0,0,0|2,0,0]=3 67 B8R1.7 CC(=O)C1=NC=CS1 M24117 [0,0,0,0,1,0|2,0,0]=3 68 B8R1.7 O=C(O)C1=NC=NN1 M14652 [0,0,0,0,1,0|3,0,0]=4 69 B8R1.7 O=C(O)c1ccco1 M20299 [0,0,0,0,1,0|2,0,0]=3 70 B8R1.7 O=C(O)c1ccoc1 M20037 [0,0,0,0,1,0|2,0,0]=3 71 B8R1.7 O=C(O)c1cnsc1 M20297 [0,0,0,0,1,0|2,0,0]=3 72 B8R1.7 O=[N+]([O-])C1=NC=CN1 M18736 [0,0,0,0,1,0|3,0,0]=4 73 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [0,0,0,0,0,1|2,0,0]=3 74 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [0,0,0,0,0,1|2,0,0]=3 75 B10R1.18 CC(=S)Nc1ccccc1 M27241 [0,0,0,0,0,1|2,1,0]=4 76 B10R1.18 O=C(O)CC1=CN=CC=C1 M15439 [0,0,0,0,0,1|1,0,0]=2 77 B10R1.18 O=C(O)Cc1ccccc1 M19689 [0,0,0,0,0,1|2,0,0]=3 78 B7R0.4 C\C=C\C=C\C(=O)O M21338 [1,0,1,0,0,0|1,0,1]=4 79 B7R0.4 C\C=C\C=C\C(=O)[O-] M19582 [1,0,1,0,0,0|1,0,1]=4 80 B7R1.3 Cc1cnccn1 M28185 [2,0,0,0,0,0|1,0,1]=4 81 B7R1.3 ClC1=NC=CN=C1 M11940 [2,0,0,0,0,0|2,0,0]=4 82 B7R1.3 NC1=CC=NC=C1 M14717 [2,0,0,0,0,0|2,0,0]=4 83 B7R1.3 NC1=NC=CN=N1 M22968 [2,0,0,0,0,0|2,0,0]=4 84 B7R1.3 Nc1ccccc1 M19715 [2,0,0,0,0,0|1,0,0]=3 85 B7R1.3 OC1=CC=CC=C1 M19463 [2,0,0,0,0,0|1,0,1]=4 86 B9R1.1 C=Cc1ccc(O)cc1 M26541 [1,1,0,0,0,0|2,0,0]=4 87 B9R1.1 NCc1ccc(O)cc1 M27368 [1,1,0,0,0,0|1,0,1]=4 88 B9R1.1 NNc1ccc(Cl)cc1 M17796 [1,1,0,0,0,0|2,0,0]=4 89 B9R1.1 O=CC1=CC=C(O)C=C1 M17897 [1,1,0,0,0,0|1,0,0]=3 90 B9R1.2 O=Cc1cccc(O)c1 M19537 [1,1,0,0,0,0|1,0,0]=3 91 B9R1.8 CNCc1ccccc1 M21326 [1,1,0,0,0,0|1,0,1]=4 92 B9R1.8 NCCc1ccccc1 M18943 [1,1,0,0,0,0|1,0,1]=4 93 B9R1.8 NCCc1ccccc1 M20880 [1,1,0,0,0,0|1,0,1]=4 94 B9R1.8 O=CCC1=CC=CC=C1 M17893 [1,1,0,0,0,0|1,0,0]=3 95 B9R1.8 O\N=C\c1ccccc1 M27255 [1,1,0,0,0,0|1,0,1]=4 96 B9R1.15 NCc1ccccc1O M28366 [1,1,0,0,0,0|1,0,1]=4 97 B9R1.11 COC(=O)c1ccco1 M21355 [0,1,0,0,1,0|2,0,0]=4 98 B9R1.35 O=C(O)C1=CC=C(Br)N1 M29567 [0,1,0,0,1,0|1,0,1]=4 99 B9R1.41 NC(=O)C1=C(N)N=CN1 M13390 [0,1,0,0,1,0|1,0,0]=3 100 B9R1.41 NC(=O)C1=C(N)NC=N1 M14239 [0,1,0,0,1,0|1,0,0]=3 101 B11R1.20 CC(=O)NC1=CC=C(O)C=C1 M10198 [0,1,0,0,0,1|2,0,0]=4 102 B11R1.20 CC(=O)Oc1ccc(O)cc1 M22549 [0,1,0,0,0,1|2,0,0]=4 103 B11R1.20 N=C(N)Nc1ccc(Cl)cc1 M27453 [0,1,0,0,0,1|2,0,0]=4 104 B11R1.20 NC(=O)NC1=CC=C(Cl)C=C1 M22869 [0,1,0,0,0,1|1,0,0]=3 105 B11R1.20 O=C(O)Cc1ccc(O)cc1 M18084 [0,1,0,0,0,1|2,0,0]=4 106 B11R1.36 C=C(C(=O)O)C1=CC=CC=C1 M14651 [0,1,0,0,0,1|2,0,0]=4 107 B11R1.36 CC(=O)C(=O)c1ccccc1 M20856 [0,1,0,0,0,1|2,0,0]=4 108 B11R1.36 NC(C(=O)O)c1ccccc1 M26535 [0,1,0,0,0,1|2,0,0]=4 109 B11R1.36 O=C(O)C(=O)c1ccccc1 M21366 [0,1,0,0,0,1|2,0,0]=4 110 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 M18892 [0,1,0,0,0,1|2,0,0]=4 111 B11R1.36 O=C(O)C(O)c1ccccc1 M19671 [0,1,0,0,0,1|2,0,0]=4 112 B11R1.40 C=CC(=O)Nc1ccccc1 M23998 [0,1,0,0,0,1|2,0,0]=4 113 B11R1.86 O=C(O)Cc1ccccc1O M20039 [0,1,0,0,0,1|2,0,0]=4 114 B11R1.157 CC(=O)NC1=CC=CC(O)=C1 M15352 [0,1,0,0,0,1|2,0,0]=4 115 B11R1.157 CC(=O)OC1=CC=CC(C)=C1 M19519 [0,1,0,0,0,1|2,0,0]=4 116 B11R1.157 CC(=O)OC1=CC=CC(O)=C1 M22104 [0,1,0,0,0,1|2,0,0]=4 117 B11R1.157 O=C(O)Cc1cccc(O)c1 M19649 [0,1,0,0,0,1|2,0,0]=4 118 B11R1.3 COC1=CC=C(C(=O)O)C=C1 M17742 [0,2,0,0,0,0|2,0,0]=4 119 B11R1.3 COC1=NC=C(C(N)=O)C=C1 M24726 [0,2,0,0,0,0|0,0,0]=2 120 B11R1.3 NCC1=CC=C(C(=O)O)C=C1 M15072 [0,2,0,0,0,0|2,0,0]=4 121 B11R1.3 O=CC1=CC=C(C(=O)O)C=C1 M15344 [0,2,0,0,0,0|2,0,0]=4 122 B11R1.19 NC1=CC=C(S(N)(=O)=O)C=C1 M15418 [0,2,0,0,0,0|2,0,0]=4 123 B11R1.21 CC(=O)c1ccc(O)c(O)c1 M17870 [0,2,0,0,0,0|2,0,0]=4 124 B11R1.21 CN1C=C(C(N)=O)C=CC1=O M21413 [0,2,0,0,0,0|0,0,1]=3 125 B11R1.21 Cc1cc(C(=O)O)ccc1O M20003 [0,2,0,0,0,0|2,0,0]=4 126 B11R1.21 Cc1ccc(C(=O)O)cc1C M27053 [0,2,0,0,0,0|2,0,0]=4 127 B11R1.21 Cn1cc(C(=O)O)ccc1=O M20579 [0,2,0,0,0,0|1,0,1]=4 128 B11R1.21 Nc1cc(C(=O)O)ccc1O M19570 [0,2,0,0,0,0|2,0,0]=4 129 B11R1.21 O=C(O)C1=CC(O)=C(O)C=C1 M16912 [0,2,0,0,0,0|2,0,0]=4 130 B11R1.21 O=C(O)c1ccc(Br)c(O)c1 M20822 [0,2,0,0,0,0|2,0,0]=4 131 B11R1.22 CCC(=O)C1=CC=C(O)C=C1 M15712 [0,2,0,0,0,0|2,0,0]=4 132 B11R1.22 COC(=O)c1ccc(O)cc1 M19307 [0,2,0,0,0,0|2,0,0]=4 133 B11R1.22 NNC(=O)c1ccc(N)cc1 M27839 [0,2,0,0,0,0|1,0,0]=3 134 B11R1.22 O=C(CBr)C1=CC=C(Cl)C=C1 M24520 [0,2,0,0,0,0|2,0,0]=4 135 B11R1.22 O=C(CBr)c1ccc(O)cc1 M18306 [0,2,0,0,0,0|2,0,0]=4 136 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 M19368 [0,2,0,0,0,0|2,0,0]=4 137 B11R1.166 CC(=O)c1ccc(C)cc1O M22656 [0,2,0,0,0,0|2,0,0]=4 138 B11R1.166 Cc1ccc(C(=O)O)c(O)c1 M27523 [0,2,0,0,0,0|2,0,0]=4 139 B11R1.166 NC1=CC(O)=C(C(=O)O)C=C1 M13213 [0,2,0,0,0,0|2,0,0]=4 140 B11R1.166 NC1=CC(O)=C(C(=O)[O-])C=C1 M15241 [0,2,0,0,0,0|2,0,0]=4 141 B11R1.166 NC1=CC=C(C(=O)O)C(O)=C1 M15490 [0,2,0,0,0,0|2,0,0]=4 142 B11R1.166 O=C(O)C1=C(O)C=C(Cl)C=C1 M14758 [0,2,0,0,0,0|2,0,0]=4 143 B11R1.166 O=C(O)c1ccc(O)cc1O M20617 [0,2,0,0,0,0|2,0,0]=4 144 B11R1.166 O=C(O)c1cnc(O)nc1O M19579 [0,2,0,0,0,0|2,0,0]=4 145 B11R1.16 CCCC(=O)C1=CC=CC=C1 M24452 [0,2,0,0,0,0|2,0,0]=4 146 B11R1.16 O=C(CCCl)C1=CC=CC=C1 M16706 [0,2,0,0,0,0|2,0,0]=4 147 B11R1.16 O=C(NCO)c1cccnc1 M21146 [0,2,0,0,0,0|0,0,0]=2 148 B11R1.16 [N-]=[N+]=NC(=O)c1cccnc1 M27781 [0,2,0,0,0,0|0,0,1]=3 149 B11R1.23 COC(=O)C1=CC(C)=CN=C1 M13906 [0,2,0,0,0,0|1,0,0]=3 150 B11R1.222 CCC(=O)C1=CC=CC=C1O M24610 [0,2,0,0,0,0|2,0,0]=4 151 B11R1.222 COC(=O)C1=CC=CC=C1N M23499 [0,2,0,0,0,0|2,0,0]=4 152 B11R1.222 COC(=O)C1=CC=CC=C1O M10675 [0,2,0,0,0,0|2,0,0]=4 153 B11R1.222 COC(=O)c1nccnc1N M27561 [0,2,0,0,0,0|2,0,0]=4 154 B11R1.87 CC1=CC=CC=C1S(N)(=O)=O M16396 [0,2,0,0,0,0|2,0,0]=4 155 B11R1.87 NC1=CC=CC=C1S(N)(=O)=O M14098 [0,2,0,0,0,0|2,0,0]=4 156 B11R1.53 COc1ccccc1C(=O)O M20594 [0,2,0,0,0,0|2,0,0]=4 157 B11R1.53 O=C(O)c1ccccc1CO M28090 [0,2,0,0,0,0|2,0,0]=4 158 B11R1.156 NC1=C(C(=O)O)C(F)=CC=C1 M14483 [0,2,0,0,0,0|2,0,0]=4 159 B11R1.156 O=C(O)c1c(O)cccc1O M20573 [0,2,0,0,0,0|2,0,0]=4 160 B11R1.159 CC1=C(O)C(C(=O)O)=CC=C1 M16090 [0,2,0,0,0,0|2,0,0]=4 161 B11R1.159 Nc1c(O)cccc1C(=O)O M19626 [0,2,0,0,0,0|2,0,0]=4 162 B11R1.159 O=C(O)c1cccc(O)c1O M19589 [0,2,0,0,0,0|2,0,0]=4 163 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 M18642 [0,2,0,0,0,0|2,0,0]=4 164 B11R1.167 NC(=O)C1=NC(F)=CN=C1O M13785 [0,2,0,0,0,0|1,0,0]=3 165 B11R1.167 NC1=C(C(=O)O)C=C(Cl)C=C1 M15403 [0,2,0,0,0,0|2,0,0]=4 166 B11R1.167 NC1=CC=C(O)C(C(=O)O)=C1 M16448 [0,2,0,0,0,0|2,0,0]=4 167 B11R1.167 O=C(O)c1cc(O)ccc1O M18643 [0,2,0,0,0,0|2,0,0]=4 168 B11R1.74 NC1=CC(O)=CC(C(=O)O)=C1 M29542 [0,2,0,0,0,0|2,0,0]=4 169 B11R1.74 O=C(O)C1=CC(O)=CC(O)=C1 M16907 [0,2,0,0,0,0|2,0,0]=4 170 B11R1.74 O=C(O)c1cc(O)cc(Cl)c1 M20816 [0,2,0,0,0,0|2,0,0]=4 171 B11R1.266 COc1cccc(C(=O)O)c1 M20595 [0,2,0,0,0,0|2,0,0]=4 172 B11R1.266 COc1cccc(C(N)=O)c1 M20861 [0,2,0,0,0,0|1,0,0]=3 173 B11R2.10 NC1=NC2=CC=CC=C2S1 M11521 [0,0,0,1,0,1|1,1,0]=4 174 B11R2.10 O=C1Cc2ccccc2N1 M22658 [0,0,0,1,0,1|1,0,0]=3 175 B11R2.10 O=C1NC2=CC=CC=C2N1 M15321 [0,0,0,1,0,1|1,0,0]=3 176 B11R2.10 S=C1NC2=CC=CC=C2S1 M23643 [0,0,0,1,0,1|1,1,0]=4 177 B11R2.1 ClC1=CNC2=C1C=CC=C2 M29561 [0,1,0,1,0,0|2,0,0]=4 178 B11R2.1 O=C1CCC2=CC=CC=C12 M16089 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.1 O=Cc1ccco1 M20306 [1,0,0,0,1,0|1,0,0]=3 180 B11R1.91 CC(=O)CCC1=CC=CC=C1 M18315 [0,0,0,0,0,2|2,0,0]=4 181 B11R1.91 CC(=O)COc1ccccc1 M27826 [0,0,0,0,0,2|2,0,0]=4 182 B11R1.91 CC(=O)NCc1ccccc1 M22662 [0,0,0,0,0,2|2,0,0]=4 183 B11R1.91 CC(=O)OCc1ccccc1 M20248 [0,0,0,0,0,2|2,0,0]=4 184 B11R1.91 CC(=O)O[Hg]C1=CC=CC=C1 M19512 [0,0,0,0,0,2|2,0,0]=4 185 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 M18165 [0,0,0,0,0,2|2,0,0]=4 186 B11R1.91 NC(=O)NCc1ccccc1 M27376 [0,0,0,0,0,2|1,0,0]=3 187 B11R1.91 NC(=O)\C=C\c1ccccc1 M26562 [0,0,0,0,0,2|1,0,0]=3 188 B11R1.91 O=C(O)CCc1ccccc1 M18665 [0,0,0,0,0,2|2,0,0]=4 189 B11R1.91 O=C(O)\C=C\c1ccccc1 M17997 [0,0,0,0,0,2|2,0,0]=4 190 B11R1.91 O=C(O)\C=C\c1ccccc1 M20349 [0,0,0,0,0,2|2,0,0]=4