0 B10R1.113 C[n+]1cccc(C(=O)O)c1 M18902 [0,0,0,0,0,0|2,0,0]=2 1 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 M18756 [0,0,0,0,0,0|2,0,1]=3 2 B10R1.113 C[n+]1cccc(C(N)=O)c1 M19773 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.113 Cc1cccc(C(=O)Cl)c1 M21101 [0,0,0,0,0,0|2,0,0]=2 4 B10R1.113 NC(=O)C1=CC(N)=CC=C1 M14208 [0,0,0,0,0,0|2,0,0]=2 5 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 M13105 [0,0,0,0,0,0|2,0,1]=3 6 B10R1.113 O=C(O)C1=CC(Br)=CC=C1 M29526 [0,0,0,0,0,0|1,0,0]=1 7 B10R1.113 O=C(O)C1=C[N+]([O-])=CC=C1 M13693 [0,0,0,0,0,0|1,0,1]=2 8 B10R1.113 O=C(O)c1cccc(O)c1 M19679 [0,0,0,0,0,0|0,0,0]=0 9 B9R1.2 CNC1=CC=CC(C)=C1 M15666 [1,0,0,0,0,0|3,0,0]=4 10 B9R1.2 O=Cc1cccc(O)c1 M19537 [1,0,0,0,0,0|0,0,0]=1 11 B9R1.2 OCc1cccc(O)c1 M19645 [1,0,0,0,0,0|0,0,1]=2 12 B9R1.2 [O-][N+]1=CC=CC(CO)=C1 M15672 [1,0,0,0,0,0|1,0,2]=4 13 B9R1.6 CC(=O)c1ccccc1 M20888 [1,0,0,0,0,0|1,0,0]=2 14 B9R1.6 CC(=O)c1cnccn1 M20258 [1,0,0,0,0,0|3,0,0]=4 15 B9R1.6 C[C@H](O)c1ccccc1 M19564 [1,0,0,0,0,0|1,0,1]=3 16 B9R1.6 N=C(N)c1ccccc1 M21570 [1,0,0,0,0,0|2,0,0]=3 17 B9R1.6 NC(=O)C1=CC=CC=C1 M18793 [1,0,0,0,0,0|1,0,0]=2 18 B9R1.6 NC(=O)C1=CC=CC=N1 M18028 [1,0,0,0,0,0|2,0,0]=3 19 B9R1.6 NC(=O)C1=CC=CN=C1 M16902 [1,0,0,0,0,0|2,0,0]=3 20 B9R1.6 NC(=O)C1=CC=NC=C1 M11951 [1,0,0,0,0,0|2,0,0]=3 21 B9R1.6 NC(=O)C1=NC=CN=C1 M16904 [1,0,0,0,0,0|3,0,0]=4 22 B9R1.6 NC(=S)C1=CC=NC=C1 M13498 [1,0,0,0,0,0|2,1,0]=4 23 B9R1.6 O=C(O)C1=CC=CC=C1 M15503 [1,0,0,0,0,0|0,0,0]=1 24 B9R1.6 O=C(O)C1=CC=CN=C1 M15214 [1,0,0,0,0,0|1,0,0]=2 25 B9R1.6 O=C(O)C1=NC=CN=C1 M16905 [1,0,0,0,0,0|2,0,0]=3 26 B9R1.6 O=C(O)c1ccccn1 M19678 [1,0,0,0,0,0|1,0,0]=2 27 B9R1.6 O=C(O)c1ccncc1 M22651 [1,0,0,0,0,0|1,0,0]=2 28 B9R1.6 O=C([O-])c1ccccc1 M21192 [1,0,0,0,0,0|0,0,1]=2 29 B9R1.6 O=C([O-])c1ccccn1 M18036 [1,0,0,0,0,0|1,0,1]=3 30 B9R1.6 O=[PH](O)c1ccccc1 M27267 [1,0,0,0,0,0|1,0,0]=2 31 B9R1.6 OB(O)c1ccccc1 M27962 [1,0,0,0,0,0|1,0,1]=3 32 B11R1.21 CC(=O)c1ccc(O)c(O)c1 M17870 [0,1,0,0,0,0|1,0,0]=2 33 B11R1.21 CC(C)C1=CC(O)=C(O)C=C1 M23971 [0,1,0,0,0,0|2,0,1]=4 34 B11R1.21 CC1=C(O)C=C(C(C)C)C=C1 M18658 [0,1,0,0,0,0|2,0,1]=4 35 B11R1.21 CC1=[N+]([O-])C=C(C(=O)O)N=C1 M14755 [0,1,0,0,0,0|2,0,1]=4 36 B11R1.21 CN1C=C(C(N)=O)C=CC1=O M21413 [0,1,0,0,0,0|3,0,0]=4 37 B11R1.21 Cc1cc(C(=O)O)ccc1O M20003 [0,1,0,0,0,0|1,0,0]=2 38 B11R1.21 Cc1ccc(C(=O)O)cc1C M27053 [0,1,0,0,0,0|1,0,0]=2 39 B11R1.21 Cn1cc(C(=O)O)ccc1=O M20579 [0,1,0,0,0,0|2,0,0]=3 40 B11R1.21 Nc1cc(C(=O)O)ccc1O M19570 [0,1,0,0,0,0|1,0,0]=2 41 B11R1.21 O=C(O)C1=CC(O)=C(O)C=C1 M16912 [0,1,0,0,0,0|0,0,0]=1 42 B11R1.21 O=C(O)c1ccc(Br)c(O)c1 M20822 [0,1,0,0,0,0|0,0,0]=1 43 B11R1.21 O=[N+]([O-])c1ccc(O)c(Cl)c1 M28691 [0,1,0,0,0,0|2,0,1]=4 44 B11R1.23 COC(=O)C1=CC(C)=CN=C1 M13906 [0,1,0,0,0,0|2,0,0]=3 45 B11R1.74 NC1=CC(O)=CC(C(=O)O)=C1 M29542 [0,1,0,0,0,0|0,0,0]=1 46 B11R1.74 O=C(O)C1=CC(O)=CC(O)=C1 M16907 [0,1,0,0,0,0|0,0,0]=1 47 B11R1.74 O=C(O)c1cc(O)cc(Cl)c1 M20816 [0,1,0,0,0,0|0,0,0]=1 48 B11R1.74 O=C1C=C(C(=O)O)NC(=O)N1 M15504 [0,1,0,0,0,0|2,0,1]=4 49 B11R1.159 CC1=C(O)C(C(=O)O)=CC=C1 M16090 [0,1,0,0,0,0|1,0,0]=2 50 B11R1.159 Nc1c(O)cccc1C(=O)O M19626 [0,1,0,0,0,0|0,0,0]=1 51 B11R1.159 O=C(O)c1cccc(O)c1O M19589 [0,1,0,0,0,0|0,0,0]=1 52 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 M18642 [0,1,0,0,0,0|1,0,0]=2 53 B11R1.167 NC1=C(C(=O)O)C=C(Cl)C=C1 M15403 [0,1,0,0,0,0|1,0,0]=2 54 B11R1.167 NC1=CC=C(O)C(C(=O)O)=C1 M16448 [0,1,0,0,0,0|1,0,0]=2 55 B11R1.167 O=C(O)c1cc(O)ccc1O M18643 [0,1,0,0,0,0|0,0,0]=1 56 B11R1.266 COc1cccc(C(=O)O)c1 M20595 [0,1,0,0,0,0|0,0,0]=1 57 B11R1.266 COc1cccc(C(N)=O)c1 M20861 [0,1,0,0,0,0|1,0,0]=2 58 B9R0.55 O=C(O)C\C=C\CC(=O)O M20035 [0,0,1,0,0,0|1,0,2]=4 59 B9R0.55 O=C(O)\C=C/C=C/C(=O)O M20235 [0,0,1,0,0,0|1,0,0]=2 60 B9R0.55 O=C(O)\C=C\C=C\C(=O)O M20676 [0,0,1,0,0,0|1,0,0]=2 61 B9R1.35 O=C(O)C1=CC=C(Br)N1 M29567 [0,0,0,0,1,0|2,0,0]=3 62 B11R1.157 CC(=O)NC1=CC=CC(O)=C1 M15352 [0,0,0,0,0,1|1,0,0]=2 63 B11R1.157 CC(=O)OC1=CC=CC(C)=C1 M19519 [0,0,0,0,0,1|2,0,0]=3 64 B11R1.157 CC(=O)OC1=CC=CC(O)=C1 M22104 [0,0,0,0,0,1|1,0,0]=2 65 B11R1.157 CC(N)Cc1cccc(O)c1 M28405 [0,0,0,0,0,1|2,0,1]=4 66 B11R1.157 O=C(O)Cc1cccc(O)c1 M19649 [0,0,0,0,0,1|0,0,0]=1 67 B8R0.23 C=C(CC(=O)O)C(=O)O M19675 [1,0,1,0,0,0|1,0,1]=4 68 B8R0.23 C\C(=C/C(=O)O)C(=O)O M22873 [1,0,1,0,0,0|1,0,1]=4 69 B8R0.23 C\C(=C\C(=O)O)C(=O)O M18656 [1,0,1,0,0,0|1,0,1]=4 70 B8R1.2 C=CC1=CC=CC=N1 M19493 [2,0,0,0,0,0|2,0,0]=4 71 B8R1.2 COc1ccccc1 M20226 [2,0,0,0,0,0|2,0,0]=4 72 B8R1.2 NCc1ccccc1 M19712 [2,0,0,0,0,0|1,0,1]=4 73 B8R1.2 O=CC1=CC=CC=C1 M17745 [2,0,0,0,0,0|0,0,0]=2 74 B8R1.2 OCC1=CC=CC=C1 M10041 [2,0,0,0,0,0|0,0,1]=3 75 B8R1.2 OCC1=CC=CC=N1 M15162 [2,0,0,0,0,0|1,0,1]=4 76 B8R1.2 OCC1=CN=CC=C1 M10048 [2,0,0,0,0,0|1,0,1]=4 77 B8R1.4 OC1=CC=CC(O)=C1 M19514 [2,0,0,0,0,0|0,0,0]=2 78 B8R1.4 Oc1cccc(O)n1 M19540 [2,0,0,0,0,0|1,0,0]=3 79 B10R1.8 COc1cc(O)cc(O)c1 M28969 [1,1,0,0,0,0|2,0,0]=4 80 B10R1.30 O=Cc1cc(O)ccc1O M29262 [1,1,0,0,0,0|0,0,0]=2 81 B10R1.176 NCc1ccc(O)c(O)c1 M26024 [1,1,0,0,0,0|1,0,1]=4 82 B10R1.176 O=Cc1ccc(O)c(O)c1 M17995 [1,1,0,0,0,0|0,0,0]=2 83 B10R1.13 CC(=O)C1=CC=C(C)C=C1 M23388 [1,1,0,0,0,0|1,0,0]=3 84 B10R1.13 CC(=O)C1=CC=C(O)C=C1 M19367 [1,1,0,0,0,0|1,0,0]=3 85 B10R1.13 Cc1ccc(C(=O)O)cc1 M22657 [1,1,0,0,0,0|0,0,0]=2 86 B10R1.13 NC(=O)c1ccc(N)nc1 M20842 [1,1,0,0,0,0|2,0,0]=4 87 B10R1.13 NC1=CC=C(C(=O)O)C=C1 M12088 [1,1,0,0,0,0|0,0,0]=2 88 B10R1.13 Nc1ccc(C(=O)O)cn1 M21251 [1,1,0,0,0,0|1,0,0]=3 89 B10R1.13 O=C(O)C1=CC=C(O)C=C1 M19308 [1,1,0,0,0,0|0,0,0]=2 90 B10R1.13 O=C(O)c1ccc(O)nc1 M19612 [1,1,0,0,0,0|1,0,0]=3 91 B10R1.13 O=C1C=CC(C(=O)O)=CO1 M21279 [1,1,0,0,0,0|1,0,0]=3 92 B10R1.13 O=[N+]([O-])c1ccc(O)cc1 M20047 [1,1,0,0,0,0|1,0,1]=4 93 B10R1.15 C=CC(O)c1ccccc1 M28378 [1,1,0,0,0,0|1,0,1]=4 94 B10R1.15 CNC(=O)c1ccccc1 M26316 [1,1,0,0,0,0|1,0,0]=3 95 B10R1.15 CNC(=O)c1cccnc1 M20018 [1,1,0,0,0,0|2,0,0]=4 96 B10R1.15 COC(=O)c1ccccn1 M27521 [1,1,0,0,0,0|1,0,0]=3 97 B10R1.15 COC(=O)c1cccnc1 M20301 [1,1,0,0,0,0|1,0,0]=3 98 B10R1.15 N#C[C@H](O)c1ccccc1 M23208 [1,1,0,0,0,0|1,0,1]=4 99 B10R1.15 NCC(O)c1ccccc1 M19713 [1,1,0,0,0,0|1,0,1]=4 100 B10R1.15 NNC(=O)C1=CC=CC=N1 M11949 [1,1,0,0,0,0|2,0,0]=4 101 B10R1.15 NNC(=O)C1=CC=NC=C1 M14975 [1,1,0,0,0,0|2,0,0]=4 102 B10R1.15 NNC(=O)C1=CN=CC=C1 M15011 [1,1,0,0,0,0|2,0,0]=4 103 B10R1.15 O=CC(=O)c1ccccc1 M28183 [1,1,0,0,0,0|0,0,1]=3 104 B10R1.15 OCC(O)C1=CC=CC=C1 M16691 [1,1,0,0,0,0|0,0,2]=4 105 B10R1.28 NS(=O)(=O)C1=CC=CC=C1 M17719 [1,1,0,0,0,0|1,0,1]=4 106 B10R1.61 CC(=O)C1=CC=CC=C1O M17863 [1,1,0,0,0,0|1,0,0]=3 107 B10R1.61 CC(=O)c1ccccc1C M28091 [1,1,0,0,0,0|1,0,0]=3 108 B10R1.61 Cc1ccccc1C(=O)O M21382 [1,1,0,0,0,0|0,0,0]=2 109 B10R1.61 NC(=O)C1=CC=CC=C1O M15487 [1,1,0,0,0,0|1,0,0]=3 110 B10R1.61 Nc1ccccc1C(=O)O M19857 [1,1,0,0,0,0|0,0,0]=2 111 B10R1.61 O=C(O)C1=CC=CC=C1I M24907 [1,1,0,0,0,0|0,0,0]=2 112 B10R1.61 O=C(O)C1=CC=CC=C1O M15674 [1,1,0,0,0,0|0,0,0]=2 113 B10R1.61 O=C(O)C1=NC=CC=C1S M24253 [1,1,0,0,0,0|1,0,0]=3 114 B10R1.61 O=C(O)c1ncccc1O M20615 [1,1,0,0,0,0|1,0,0]=3 115 B10R1.61 O=C([O-])C1=CC=CC=C1O M14942 [1,1,0,0,0,0|0,0,1]=3 116 B10R1.14 COC(=O)C1=CC(Br)=CN1 M29527 [0,1,0,0,1,0|2,0,0]=4 117 B10R1.14 COC(=O)C1=CC=C(Br)N1 M29538 [0,1,0,0,1,0|2,0,0]=4 118 B10R1.31 O=C(O)c1ccc(CO)o1 M20048 [0,1,0,0,1,0|1,0,0]=3 119 B10R1.58 O=C(O)C1=CC(Br)=C(Br)N1 M29536 [0,1,0,0,1,0|2,0,0]=4 120 B12R1.19 O=C(O)Cc1ccc(O)c(O)c1 M19538 [0,1,0,0,0,1|0,0,0]=2 121 B12R1.127 O=C(O)CC1=C(O)C=CC(O)=C1 M18561 [0,1,0,0,0,1|0,0,0]=2 122 B12R1.225 NC(C(=O)O)c1cccc(O)c1 M27697 [0,1,0,0,0,1|0,0,0]=2 123 B12R1.225 O=C(O)C(O)c1cccc(O)c1 M20931 [0,1,0,0,0,1|0,0,0]=2 124 B12R1.225 [C@@H](N)(C(=O)O)C1=CC(O)=CC=C1 M27701 [0,1,0,0,0,1|0,0,0]=2 125 B12R1.438 COc1cccc(CC(=O)O)c1 M22652 [0,1,0,0,0,1|0,0,0]=2 126 B12R1.48 COC1=C(O)C=C(C(C)=O)C=C1 M24608 [0,2,0,0,0,0|1,0,0]=3 127 B12R1.48 COc1ccc(C(=O)O)cc1O M20478 [0,2,0,0,0,0|0,0,0]=2 128 B12R1.56 COc1cc(C(=O)O)ccc1O M19373 [0,2,0,0,0,0|0,0,0]=2 129 B12R1.56 COc1cc(C(C)=O)ccc1O M18655 [0,2,0,0,0,0|1,0,0]=3 130 B12R1.367 COC(=O)C1=CC(O)=C(O)C=C1 M13431 [0,2,0,0,0,0|0,0,0]=2 131 B12R1.367 NCC(O)C1=CC(O)=C(O)C=C1 M15678 [0,2,0,0,0,0|1,0,1]=4 132 B12R1.367 NCC(O)C1=CC=C(O)C(O)=C1 M24540 [0,2,0,0,0,0|1,0,1]=4 133 B12R1.367 NCC(O)c1ccc(O)c(O)c1 M22527 [0,2,0,0,0,0|1,0,1]=4 134 B12R1.367 NC[C@H](O)C1=CC(O)=C(O)C=C1 M10329 [0,2,0,0,0,0|1,0,1]=4 135 B12R1.367 NC[C@H](O)c1ccc(O)c(O)c1 M18698 [0,2,0,0,0,0|1,0,1]=4 136 B12R1.367 O=C(NO)C1=CC=C(O)C(O)=C1 M15680 [0,2,0,0,0,0|0,0,0]=2 137 B12R1.893 O=C(O)c1ccc(O)c(O)c1O M21361 [0,2,0,0,0,0|0,0,0]=2 138 B12R1.1005 O=C(O)C1=CC(O)=C(O)C(O)=C1 M12085 [0,2,0,0,0,0|0,0,0]=2 139 B12R1.1005 O=C(O)c1cc(I)c(I)c(I)c1 M22258 [0,2,0,0,0,0|1,0,0]=3 140 B12R1.17 CCOC(=O)c1cccc(N)c1 M24908 [0,2,0,0,0,0|1,0,0]=3 141 B12R1.17 CNC[C@H](O)C1=CC(O)=CC=C1 M15335 [0,2,0,0,0,0|1,0,1]=4 142 B12R1.17 CNC[C@H](O)C1=CC(O)=CC=C1 M24587 [0,2,0,0,0,0|1,0,1]=4 143 B12R1.358 COC(=O)C1=CC(O)=CC(O)=C1 M13432 [0,2,0,0,0,0|0,0,0]=2 144 B12R1.128 O=S(=O)(O)C1=CC(O)=CC=C1O M13801 [0,2,0,0,0,0|1,0,0]=3 145 B12R1.128 O=S(=O)([O-])c1cc(O)ccc1O M20557 [0,2,0,0,0,0|1,0,1]=4 146 B12R1.453 COC1=CC(C(C)=O)=C(O)C=C1 M19333 [0,2,0,0,0,0|1,0,0]=3 147 B12R1.453 COc1ccc(O)c(C(=O)O)c1 M20566 [0,2,0,0,0,0|0,0,0]=2 148 B12R1.453 O=N(=O)C1=CC(CO)=CC=C1O M29533 [0,2,0,0,0,0|1,0,1]=4 149 B12R1.258 O=C(O)c1ccnc(C(=O)O)c1 M18659 [0,2,0,0,0,0|1,0,0]=3 150 B10R1.4 O\N=C\C1=CC=CC=C1O M24996 [0,0,1,1,0,0|2,0,0]=4 151 B10R2.6 C1=CC=C(C2CO2)C=C1 M19497 [1,0,0,1,0,0|1,0,1]=4 152 B12R2.606 Nc1nc2cc(Cl)ccc2o1 M15338 [0,0,0,1,0,1|2,0,0]=4 153 B12R2.606 O=C1Cc2cc(O)ccc2N1 M28142 [0,0,0,1,0,1|1,0,0]=3 154 B12R2.606 O=C1NC2=C(C=CC(Cl)=C2)O1 M16810 [0,0,0,1,0,1|1,0,0]=3 155 B12R2.606 O=C1NC2=C(C=CC(Cl)=C2)S1 M13202 [0,0,0,1,0,1|1,1,0]=4 156 B12R2.606 O=C1OC2=C(C=CC(O)=C2)S1 M14670 [0,0,0,1,0,1|0,1,0]=3 157 B8R1.1 CC1=CC=C(C=O)O1 M18910 [1,0,0,0,1,0|2,0,0]=4 158 B8R1.7 O=C(O)c1ccco1 M20299 [1,0,0,0,1,0|1,0,0]=3 159 B8R1.7 O=C(O)c1ccoc1 M20037 [1,0,0,0,1,0|1,0,0]=3 160 B8R1.7 O=C(O)c1cnsc1 M20297 [1,0,0,0,1,0|2,0,0]=4 161 B10R1.18 CC(=O)NC1=CC=CC=C1 M19489 [1,0,0,0,0,1|1,0,0]=3 162 B10R1.18 CC(=O)OC1=CC=CC=C1 M10882 [1,0,0,0,0,1|1,0,0]=3 163 B10R1.18 CC(=S)Nc1ccccc1 M27241 [1,0,0,0,0,1|1,1,0]=4 164 B10R1.18 O=C(O)CC1=CN=CC=C1 M15439 [1,0,0,0,0,1|1,0,0]=3 165 B10R1.18 O=C(O)Cc1ccccc1 M19689 [1,0,0,0,0,1|0,0,0]=2 166 B12R1.226 O=C(O)CCc1cccc(O)c1 M20847 [0,0,0,0,0,2|0,0,0]=2 167 B12R1.226 O=C(O)\C=C\C1=CC=CC(O)=C1 M24580 [0,0,0,0,0,2|0,0,0]=2 168 B12R1.226 O=C(O)\C=C\c1cccc(O)c1 M20834 [0,0,0,0,0,2|0,0,0]=2