0 B10R1.61 CC(=O)C1=CC=CC=C1O M17863 [0,0,0,0,0,0|1,0,0]=1 1 B10R1.61 CC(=O)c1ccccc1C M28091 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.61 CC(C)C1=CC=CC=C1O M19501 [0,0,0,0,0,0|2,0,1]=3 3 B10R1.61 Cc1ccccc1C(=O)O M21382 [0,0,0,0,0,0|1,0,0]=1 4 B10R1.61 NC(=O)C1=CC=CC=C1O M15487 [0,0,0,0,0,0|1,0,0]=1 5 B10R1.61 NC(=O)C1=NC=CNC1=O M15009 [0,0,0,0,0,0|3,0,1]=4 6 B10R1.61 Nc1ccccc1C(=O)O M19857 [0,0,0,0,0,0|1,0,0]=1 7 B10R1.61 O=C(O)C1=CC=CC=C1I M24907 [0,0,0,0,0,0|1,0,0]=1 8 B10R1.61 O=C(O)C1=CC=CC=C1O M15674 [0,0,0,0,0,0|0,0,0]=0 9 B10R1.61 O=C(O)C1=NC=CC=C1S M24253 [0,0,0,0,0,0|1,1,0]=2 10 B10R1.61 O=C(O)c1ncccc1O M20615 [0,0,0,0,0,0|1,0,0]=1 11 B10R1.61 O=C([O-])C1=CC=CC=C1O M14942 [0,0,0,0,0,0|0,0,1]=1 12 B9R1.6 CC(=O)c1ccccc1 M20888 [1,0,0,0,0,0|1,0,0]=2 13 B9R1.6 CC(=O)c1cnccn1 M20258 [1,0,0,0,0,0|3,0,0]=4 14 B9R1.6 C[C@H](O)c1ccccc1 M19564 [1,0,0,0,0,0|1,0,1]=3 15 B9R1.6 N=C(N)c1ccccc1 M21570 [1,0,0,0,0,0|2,0,0]=3 16 B9R1.6 NC(=O)C1=CC=CC=C1 M18793 [1,0,0,0,0,0|1,0,0]=2 17 B9R1.6 NC(=O)C1=CC=CC=N1 M18028 [1,0,0,0,0,0|2,0,0]=3 18 B9R1.6 NC(=O)C1=CC=CN=C1 M16902 [1,0,0,0,0,0|2,0,0]=3 19 B9R1.6 NC(=O)C1=CC=NC=C1 M11951 [1,0,0,0,0,0|2,0,0]=3 20 B9R1.6 NC(=O)C1=NC=CN=C1 M16904 [1,0,0,0,0,0|3,0,0]=4 21 B9R1.6 NC(=S)C1=CC=NC=C1 M13498 [1,0,0,0,0,0|2,1,0]=4 22 B9R1.6 O=C(O)C1=CC=CC=C1 M15503 [1,0,0,0,0,0|0,0,0]=1 23 B9R1.6 O=C(O)C1=CC=CN=C1 M15214 [1,0,0,0,0,0|1,0,0]=2 24 B9R1.6 O=C(O)C1=NC=CN=C1 M16905 [1,0,0,0,0,0|2,0,0]=3 25 B9R1.6 O=C(O)c1ccccn1 M19678 [1,0,0,0,0,0|1,0,0]=2 26 B9R1.6 O=C(O)c1ccncc1 M22651 [1,0,0,0,0,0|1,0,0]=2 27 B9R1.6 O=C([O-])c1ccccc1 M21192 [1,0,0,0,0,0|0,0,1]=2 28 B9R1.6 O=C([O-])c1ccccn1 M18036 [1,0,0,0,0,0|1,0,1]=3 29 B9R1.6 O=[PH](O)c1ccccc1 M27267 [1,0,0,0,0,0|1,0,0]=2 30 B9R1.6 OB(O)c1ccccc1 M27962 [1,0,0,0,0,0|1,0,1]=3 31 B9R1.15 COC1=CC=CC=C1O M16473 [1,0,0,0,0,0|2,0,0]=3 32 B9R1.15 NCc1ccccc1O M28366 [1,0,0,0,0,0|1,0,1]=3 33 B9R1.15 OCc1ccccc1O M16468 [1,0,0,0,0,0|0,0,1]=2 34 B11R1.53 COc1ccccc1C(=O)O M20594 [0,1,0,0,0,0|0,0,0]=1 35 B11R1.53 O=C(O)c1ccccc1CO M28090 [0,1,0,0,0,0|0,0,0]=1 36 B11R1.87 CC1=CC=CC=C1S(N)(=O)=O M16396 [0,1,0,0,0,0|2,0,1]=4 37 B11R1.87 NC1=CC=CC=C1S(N)(=O)=O M14098 [0,1,0,0,0,0|2,0,1]=4 38 B11R1.87 Nc1ccccc1S(=O)(=O)O M19670 [0,1,0,0,0,0|2,0,0]=3 39 B11R1.156 NC1=C(C(=O)O)C(F)=CC=C1 M14483 [0,1,0,0,0,0|1,0,0]=2 40 B11R1.156 O=C(O)c1c(O)cccc1O M20573 [0,1,0,0,0,0|0,0,0]=1 41 B11R1.159 CC1=C(O)C(C(=O)O)=CC=C1 M16090 [0,1,0,0,0,0|0,0,0]=1 42 B11R1.159 Nc1c(O)cccc1C(=O)O M19626 [0,1,0,0,0,0|1,0,0]=2 43 B11R1.159 O=C(O)c1cccc(O)c1O M19589 [0,1,0,0,0,0|0,0,0]=1 44 B11R1.166 CC(=O)C1=C(O)C=C(O)C=C1 M19368 [0,1,0,0,0,0|1,0,0]=2 45 B11R1.166 CC(=O)c1ccc(C)cc1O M22656 [0,1,0,0,0,0|1,0,0]=2 46 B11R1.166 CC1=CC=C(C(C)C)C(O)=C1 M16461 [0,1,0,0,0,0|2,0,1]=4 47 B11R1.166 Cc1ccc(C(=O)O)c(O)c1 M27523 [0,1,0,0,0,0|0,0,0]=1 48 B11R1.166 NC1=CC(O)=C(C(=O)O)C=C1 M13213 [0,1,0,0,0,0|0,0,0]=1 49 B11R1.166 NC1=CC(O)=C(C(=O)[O-])C=C1 M15241 [0,1,0,0,0,0|0,0,1]=2 50 B11R1.166 NC1=CC=C(C(=O)O)C(O)=C1 M15490 [0,1,0,0,0,0|0,0,0]=1 51 B11R1.166 O=C(O)C1=C(O)C=C(Cl)C=C1 M14758 [0,1,0,0,0,0|0,0,0]=1 52 B11R1.166 O=C(O)c1ccc(O)cc1O M20617 [0,1,0,0,0,0|0,0,0]=1 53 B11R1.166 O=C(O)c1cnc(O)nc1O M19579 [0,1,0,0,0,0|2,0,0]=3 54 B11R1.167 CC(=O)C1=C(O)C=CC(O)=C1 M18642 [0,1,0,0,0,0|1,0,0]=2 55 B11R1.167 NC(=O)C1=NC(F)=CN=C1O M13785 [0,1,0,0,0,0|3,0,0]=4 56 B11R1.167 NC1=C(C(=O)O)C=C(Cl)C=C1 M15403 [0,1,0,0,0,0|1,0,0]=2 57 B11R1.167 NC1=CC=C(O)C(C(=O)O)=C1 M16448 [0,1,0,0,0,0|0,0,0]=1 58 B11R1.167 O=C(O)c1cc(O)ccc1O M18643 [0,1,0,0,0,0|0,0,0]=1 59 B11R1.222 CCC(=O)C1=CC=CC=C1O M24610 [0,1,0,0,0,0|1,0,0]=2 60 B11R1.222 COC(=O)C1=CC=CC=C1N M23499 [0,1,0,0,0,0|1,0,0]=2 61 B11R1.222 COC(=O)C1=CC=CC=C1O M10675 [0,1,0,0,0,0|0,0,0]=1 62 B11R1.222 COC(=O)c1nccnc1N M27561 [0,1,0,0,0,0|3,0,0]=4 63 B11R2.1 ClC1=CNC2=C1C=CC=C2 M29561 [0,0,0,1,0,0|3,0,0]=4 64 B11R2.1 O=C1CCC2=CC=CC=C12 M16089 [0,0,0,1,0,0|2,0,0]=3 65 B11R2.1 [O-][n+]1onc2ccccc21 M21269 [0,0,0,1,0,0|2,0,1]=4 66 B11R1.86 O=C(O)Cc1ccccc1O M20039 [0,0,0,0,0,1|0,0,0]=1 67 B8R1.2 C=CC1=CC=CC=N1 M19493 [2,0,0,0,0,0|2,0,0]=4 68 B8R1.2 COc1ccccc1 M20226 [2,0,0,0,0,0|2,0,0]=4 69 B8R1.2 NCc1ccccc1 M19712 [2,0,0,0,0,0|1,0,1]=4 70 B8R1.2 O=CC1=CC=CC=C1 M17745 [2,0,0,0,0,0|0,0,0]=2 71 B8R1.2 OCC1=CC=CC=C1 M10041 [2,0,0,0,0,0|0,0,1]=3 72 B8R1.2 OCC1=CC=CC=N1 M15162 [2,0,0,0,0,0|1,0,1]=4 73 B8R1.2 OCC1=CN=CC=C1 M10048 [2,0,0,0,0,0|1,0,1]=4 74 B8R1.5 CC1=C(O)C=CC=N1 M23315 [2,0,0,0,0,0|1,0,1]=4 75 B8R1.5 NC1=CC=CC=C1I M24615 [2,0,0,0,0,0|2,0,0]=4 76 B8R1.5 Nc1ccccc1O M19714 [2,0,0,0,0,0|1,0,0]=3 77 B8R1.5 Nc1ncccc1O M21226 [2,0,0,0,0,0|2,0,0]=4 78 B8R1.5 O=c1ccocc1O M21209 [2,0,0,0,0,0|1,0,0]=3 79 B8R1.5 Oc1ccccc1O M19683 [2,0,0,0,0,0|0,0,0]=2 80 B8R1.5 On1ccccc1=S M26402 [2,0,0,0,0,0|1,1,0]=4 81 B10R1.13 CC(=O)C1=CC=C(C)C=C1 M23388 [1,1,0,0,0,0|1,0,0]=3 82 B10R1.13 CC(=O)C1=CC=C(O)C=C1 M19367 [1,1,0,0,0,0|1,0,0]=3 83 B10R1.13 Cc1ccc(C(=O)O)cc1 M22657 [1,1,0,0,0,0|0,0,0]=2 84 B10R1.13 NC(=O)c1ccc(N)nc1 M20842 [1,1,0,0,0,0|2,0,0]=4 85 B10R1.13 NC1=CC=C(C(=O)O)C=C1 M12088 [1,1,0,0,0,0|0,0,0]=2 86 B10R1.13 Nc1ccc(C(=O)O)cn1 M21251 [1,1,0,0,0,0|1,0,0]=3 87 B10R1.13 O=C(O)C1=CC=C(O)C=C1 M19308 [1,1,0,0,0,0|0,0,0]=2 88 B10R1.13 O=C(O)c1ccc(O)nc1 M19612 [1,1,0,0,0,0|1,0,0]=3 89 B10R1.13 O=C1C=CC(C(=O)O)=CO1 M21279 [1,1,0,0,0,0|1,0,0]=3 90 B10R1.13 O=[N+]([O-])c1ccc(O)cc1 M20047 [1,1,0,0,0,0|1,0,1]=4 91 B10R1.15 C=CC(O)c1ccccc1 M28378 [1,1,0,0,0,0|1,0,1]=4 92 B10R1.15 CNC(=O)c1ccccc1 M26316 [1,1,0,0,0,0|1,0,0]=3 93 B10R1.15 CNC(=O)c1cccnc1 M20018 [1,1,0,0,0,0|2,0,0]=4 94 B10R1.15 COC(=O)c1ccccn1 M27521 [1,1,0,0,0,0|1,0,0]=3 95 B10R1.15 COC(=O)c1cccnc1 M20301 [1,1,0,0,0,0|1,0,0]=3 96 B10R1.15 N#C[C@H](O)c1ccccc1 M23208 [1,1,0,0,0,0|1,0,1]=4 97 B10R1.15 NCC(O)c1ccccc1 M19713 [1,1,0,0,0,0|1,0,1]=4 98 B10R1.15 NNC(=O)C1=CC=CC=N1 M11949 [1,1,0,0,0,0|2,0,0]=4 99 B10R1.15 NNC(=O)C1=CC=NC=C1 M14975 [1,1,0,0,0,0|2,0,0]=4 100 B10R1.15 NNC(=O)C1=CN=CC=C1 M15011 [1,1,0,0,0,0|2,0,0]=4 101 B10R1.15 O=CC(=O)c1ccccc1 M28183 [1,1,0,0,0,0|0,0,1]=3 102 B10R1.15 OCC(O)C1=CC=CC=C1 M16691 [1,1,0,0,0,0|0,0,2]=4 103 B10R1.28 NS(=O)(=O)C1=CC=CC=C1 M17719 [1,1,0,0,0,0|1,0,1]=4 104 B10R1.113 C[n+]1cccc(C(=O)O)c1 M18902 [1,1,0,0,0,0|1,0,0]=3 105 B10R1.113 C[n+]1cccc(C(=O)[O-])c1 M18756 [1,1,0,0,0,0|1,0,1]=4 106 B10R1.113 C[n+]1cccc(C(N)=O)c1 M19773 [1,1,0,0,0,0|2,0,0]=4 107 B10R1.113 Cc1cccc(C(=O)Cl)c1 M21101 [1,1,0,0,0,0|1,0,0]=3 108 B10R1.113 NC(=O)C1=CC(N)=CC=C1 M14208 [1,1,0,0,0,0|1,0,0]=3 109 B10R1.113 NC(=O)C1=C[N+]([O-])=CC=C1 M13105 [1,1,0,0,0,0|2,0,0]=4 110 B10R1.113 O=C(O)C1=CC(Br)=CC=C1 M29526 [1,1,0,0,0,0|0,0,0]=2 111 B10R1.113 O=C(O)C1=C[N+]([O-])=CC=C1 M13693 [1,1,0,0,0,0|1,0,0]=3 112 B10R1.113 O=C(O)c1cccc(O)c1 M19679 [1,1,0,0,0,0|0,0,0]=2 113 B10R1.4 C=CCc1ccccc1O M27275 [1,1,0,0,0,0|1,0,0]=3 114 B10R1.4 CN1C=CC=C\C1=C/[NH+]=O M14766 [1,1,0,0,0,0|2,0,0]=4 115 B10R1.4 O\N=C\C1=CC=CC=C1O M24996 [1,1,0,0,0,0|0,0,0]=2 116 B10R1.20 COC1=CC=CC=C1CN M15618 [1,1,0,0,0,0|1,0,1]=4 117 B10R1.20 COc1ccccc1C=O M28053 [1,1,0,0,0,0|0,0,0]=2 118 B10R1.25 CCc1ccc(C)cc1O M27942 [1,1,0,0,0,0|1,0,1]=4 119 B10R1.25 Cc1ccc(C=O)c(O)c1 M28089 [1,1,0,0,0,0|0,0,0]=2 120 B10R1.25 O=Cc1ccc(F)cc1F M28626 [1,1,0,0,0,0|1,0,0]=3 121 B10R1.25 O=Cc1ccc(O)cc1O M29441 [1,1,0,0,0,0|0,0,0]=2 122 B10R1.30 COC1=CC(C)=CC=C1O M24986 [1,1,0,0,0,0|2,0,0]=4 123 B10R1.30 O=Cc1cc(O)ccc1O M29262 [1,1,0,0,0,0|0,0,0]=2 124 B12R1.75 CSC1=CC=CC=C1NC(C)=O M15386 [0,1,0,0,0,1|1,1,0]=4 125 B12R1.127 O=C(O)CC1=C(O)C=CC(O)=C1 M18561 [0,1,0,0,0,1|0,0,0]=2 126 B12R1.77 CNc1ccccc1C(=O)OC M24853 [0,2,0,0,0,0|1,0,0]=3 127 B12R1.261 CC(=O)c1ccccc1C(=O)O M29030 [0,2,0,0,0,0|0,0,1]=3 128 B12R1.261 O=C(O)c1ccccc1C(=O)O M20362 [0,2,0,0,0,0|0,0,0]=2 129 B12R1.261 O=C(O)c1cccnc1C(=O)O M19233 [0,2,0,0,0,0|1,0,0]=3 130 B12R1.283 CCOC1=CC=CC=C1C(N)=O M16721 [0,2,0,0,0,0|1,0,0]=3 131 B12R1.437 COc1cccc(O)c1C(=O)O M20575 [0,2,0,0,0,0|0,0,0]=2 132 B12R1.128 O=S(=O)(O)C1=CC(O)=CC=C1O M13801 [0,2,0,0,0,0|1,0,0]=3 133 B12R1.128 O=S(=O)([O-])c1cc(O)ccc1O M20557 [0,2,0,0,0,0|1,0,1]=4 134 B12R1.1000 CC(=O)c1c(O)cc(O)cc1O M18613 [0,2,0,0,0,0|1,0,0]=3 135 B12R1.1000 CC1=CC(O)=CC(O)=C1C(=O)O M14607 [0,2,0,0,0,0|0,0,0]=2 136 B12R1.3441 COC(=O)C1=C(Cl)C=CC=C1Cl M21761 [0,2,0,0,0,0|1,0,0]=3 137 B12R1.893 O=C(O)c1ccc(O)c(O)c1O M21361 [0,2,0,0,0,0|0,0,0]=2 138 B12R1.452 COC1=CC(O)=C(C(=O)O)C=C1 M18258 [0,2,0,0,0,0|0,0,0]=2 139 B12R1.452 COC1=CC=C(C(C)=O)C(O)=C1 M15001 [0,2,0,0,0,0|1,0,0]=3 140 B12R1.1703 COC(=O)C1=C(O)C=C(O)C=C1 M23976 [0,2,0,0,0,0|0,0,0]=2 141 B12R1.453 COC1=CC(C(C)=O)=C(O)C=C1 M19333 [0,2,0,0,0,0|1,0,0]=3 142 B12R1.453 COc1ccc(O)c(C(=O)O)c1 M20566 [0,2,0,0,0,0|0,0,0]=2 143 B12R1.453 O=N(=O)C1=CC(CO)=CC=C1O M29533 [0,2,0,0,0,0|1,0,1]=4 144 B12R1.308 CCOC(=O)C1=CC=CC=C1O M23356 [0,2,0,0,0,0|0,0,0]=2 145 B10R1.18 O=C(O)Cc1ccccc1 M19689 [0,0,1,1,0,0|1,0,1]=4 146 B10R2.6 C1=CC=C(C2CO2)C=C1 M19497 [1,0,0,1,0,0|1,0,1]=4 147 B10R2.7 C1=CC=C2NN=CC2=C1 M13828 [1,0,0,1,0,0|2,0,0]=4 148 B10R2.7 c1ccc2c(c1)CCO2 M22654 [1,0,0,1,0,0|1,0,1]=4 149 B12R2.24 O=C1C=CC2=CC=CC=C2O1 M16582 [0,0,0,1,0,1|2,0,0]=4 150 B12R2.24 O=C1CCC2=C(C=CC=C2)C1 M14885 [0,0,0,1,0,1|2,0,0]=4 151 B12R2.24 O=C1CCC2=CC=CC=C2O1 M17874 [0,0,0,1,0,1|2,0,0]=4 152 B12R2.24 OC1=CC=C2C=CC=CC2=C1 M11424 [0,0,0,1,0,1|2,0,0]=4 153 B12R2.24 Oc1cnc2ccccc2n1 M28967 [0,0,0,1,0,1|2,0,0]=4 154 B12R2.1081 O=C1N=CNC2=CC=CC=C12 M18645 [0,1,0,1,0,0|2,0,0]=4 155 B12R2.1081 Oc1cccc2ccccc12 M26015 [0,1,0,1,0,0|2,0,0]=4 156 B12R2.1081 Oc1ccnc2ccccc12 M18890 [0,1,0,1,0,0|2,0,0]=4 157 B12R2.612 O=c1nsc2cc(F)ccc12 M20252 [0,1,0,1,0,0|1,1,0]=4 158 B12R2.1 O=Cc1coc2ccccc12 M21266 [0,1,0,1,0,0|1,0,0]=3 159 B12R2.1 OCC1=CNC2=C1C=CC=C2 M15686 [0,1,0,1,0,0|2,0,0]=4 160 B12R2.18 O=C1NC2=CC=CC=C2C1=O M19257 [0,1,0,1,0,0|1,0,1]=4 161 B8R1.7 O=C(O)c1ccco1 M20299 [1,0,0,0,1,0|1,0,0]=3 162 B8R1.7 O=C(O)c1ccoc1 M20037 [1,0,0,0,1,0|1,0,0]=3 163 B8R1.7 O=C(O)c1cnsc1 M20297 [1,0,0,0,1,0|2,0,0]=4 164 B12R1.125 O=C(O)CCc1ccccc1O M19688 [0,0,0,0,0,2|0,0,0]=2 165 B12R1.125 O=C(O)\C=C\c1ccccc1O M21301 [0,0,0,0,0,2|0,0,0]=2