0 B11R2.1 CC1=CNC2=C1C=CC=C2 C08313 [0,0,0,0,0,0|3,0,0]=3 1 B11R2.1 NC1=CNC2=CC=CC=C12 C01819 [0,0,0,0,0,0|3,0,0]=3 2 B11R2.1 O=C1CCC2=C1C=CC=C2 C01504 [0,0,0,0,0,0|2,0,1]=3 3 B11R2.1 OC1=CNC2=CC=CC=C12 C05658 [0,0,0,0,0,0|2,0,0]=2 4 B11R2.1 OC1CCC2=C1C=CC=C2 C01710 [0,0,0,0,0,0|2,0,1]=3 5 B10R2.7 C1=CC2=C(C=C1)NC=C2 C00463 [1,0,0,0,0,0|2,0,0]=3 6 B10R2.7 C1=CC=C2NC=NC2=C1 C02009 [1,0,0,0,0,0|3,0,0]=4 7 B10R2.7 C1=CC=C2OC=CC2=C1 C14512 [1,0,0,0,0,0|1,0,0]=2 8 B12R2.1 NCC1=CNC2=CC=CC=C12 C21601 [0,1,0,0,0,0|3,0,0]=4 9 B12R2.1 O=CC1=CNC2=C1C=CC=C2 C08493 [0,1,0,0,0,0|2,0,1]=4 10 B12R2.18 C=C1C(=O)NC2=CC=CC=C12 C02796 [0,1,0,0,0,0|3,0,0]=4 11 B12R2.18 O=C1NC2=C(C=CC=C2)C1=O C11129 [0,1,0,0,0,0|2,0,1]=4 12 B12R2.18 O=C1NC2=C(C=CC=C2)C1O C11130 [0,1,0,0,0,0|2,0,1]=4 13 B12R2.18 OC1=C(O)C2=CC=CC=C2N1 C02775 [0,1,0,0,0,0|2,0,0]=3 14 B12R2.2028 O=C1CC(O)C2=C1C=CC=C2 C07720 [0,1,0,0,0,0|2,0,1]=4 15 B10R1.15 C=C(C=O)C1=CC=CC=C1 C16592 [0,0,1,0,0,0|2,0,1]=4 16 B10R1.15 COC(=O)C1=CC=CC=C1 C20645 [0,0,1,0,0,0|2,0,1]=4 17 B10R1.15 N#CC(=O)C1=CC=CC=C1 C21329 [0,0,1,0,0,0|2,0,1]=4 18 B10R1.15 N#C[C@@H](O)C1=CC=CC=C1 C02615 [0,0,1,0,0,0|2,0,1]=4 19 B10R1.15 N#C[C@H](O)C1=CC=CC=C1 C00561 [0,0,1,0,0,0|2,0,1]=4 20 B10R1.15 NC(=S=O)C1=CC=CC=C1 C16283 [0,0,1,0,0,0|2,0,1]=4 21 B10R1.15 NCC(O)C1=CC=CC=C1 C02735 [0,0,1,0,0,0|2,0,1]=4 22 B10R1.15 O=C(CO)C1=CC=CC=C1 C07189 [0,0,1,0,0,0|1,0,1]=3 23 B10R1.17 O=CNCC1=CC=CC=C1 C15561 [0,0,1,0,0,0|1,0,2]=4 24 B10R1.17 O=COCC1=CC=CC=C1 C05613 [0,0,1,0,0,0|2,0,1]=4 25 B10R1.17 O=C\C=C\C1=CC=CC=C1 C00903 [0,0,1,0,0,0|2,0,1]=4 26 B10R1.17 OC\C=C\C1=CC=CC=C1 C02394 [0,0,1,0,0,0|2,0,1]=4 27 B10R1.17 O\N=C/CC1=CC=CC=C1 C16075 [0,0,1,0,0,0|3,0,0]=4 28 B10R1.17 O\N=C\CC1=CC=CC=C1 C19714 [0,0,1,0,0,0|3,0,0]=4 29 B10R1.17 S=C=NCC1=CC=CC=C1 C03098 [0,0,1,0,0,0|1,1,1]=4 30 B10R1.61 CC1=C(C(=O)O)C=CC=C1 C07215 [0,0,1,0,0,0|2,0,0]=3 31 B10R1.61 NC1=CC=CC=C1C(=O)O C00108 [0,0,1,0,0,0|2,0,0]=3 32 B10R1.61 O=C(O)C1=CC=CC=C1Cl C02357 [0,0,1,0,0,0|2,0,0]=3 33 B10R1.61 O=C(O)C1=CC=CC=C1F C02359 [0,0,1,0,0,0|2,0,0]=3 34 B10R1.61 O=C(O)C1=CC=CC=C1O C00805 [0,0,1,0,0,0|1,0,0]=2 35 B10R1.61 O=C(O)C1=NC=CC=C1O C18620 [0,0,1,0,0,0|2,0,0]=3 36 B10R1.61 O=C([O-])C1=C(O)C=CC=C1 C07587 [0,0,1,0,0,0|1,0,1]=3 37 B10R1.61 O=C([O-])C1=C(S)C=CC=C1 C08171 [0,0,1,0,0,0|1,1,1]=4 38 B10R1.61 O=[N+]([O-])C1=CC=CC=C1O C01988 [0,0,1,0,0,0|2,0,1]=4 39 B12R2.24 CC1=CC=C2C=CC=CC2=C1 C14098 [0,0,0,0,0,1|3,0,0]=4 40 B12R2.24 NC1=CC=C2C=CC=CC2=C1 C02227 [0,0,0,0,0,1|3,0,0]=4 41 B12R2.24 O=C1C=CC2=C(C=CC=C2)N1 C06415 [0,0,0,0,0,1|2,0,1]=4 42 B12R2.24 O=C1C=CC2=C(C=CC=C2)O1 C05851 [0,0,0,0,0,1|2,0,1]=4 43 B12R2.24 O=C1CC2=C(C=CC=C2)CO1 C07728 [0,0,0,0,0,1|2,0,1]=4 44 B12R2.24 O=C1CCC2=C(C=CC=C2)O1 C02274 [0,0,0,0,0,1|2,0,1]=4 45 B12R2.24 OC1=CC2=C(C=CC=C2)C=C1 C11713 [0,0,0,0,0,1|2,0,0]=3 46 B12R2.24 OC1=NC2=C(C=CC=C2)C=C1 C06338 [0,0,0,0,0,1|2,0,0]=3 47 B12R2.1081 CC1=C2C=CC=CC2=CC=C1 C14082 [0,0,0,0,0,1|3,0,0]=4 48 B12R2.1081 NC1=CC=CC2=CC=CC=C12 C14790 [0,0,0,0,0,1|3,0,0]=4 49 B12R2.1081 O=C1NC=CC2=C1C=CC=C2 C06324 [0,0,0,0,0,1|1,0,2]=4 50 B12R2.1081 O=C1NN=CC2=C1C=CC=C2 C14473 [0,0,0,0,0,1|1,0,1]=3 51 B12R2.1081 OC1=C2N=CC=CC2=CC=C1 C18478 [0,0,0,0,0,1|3,0,0]=4 52 B12R2.1081 OC1=C2N=CC=CC2=CC=C1 C19434 [0,0,0,0,0,1|3,0,0]=4 53 B12R2.1081 OC1=CC=CC2=C1C=CC=C2 C11714 [0,0,0,0,0,1|2,0,0]=3 54 B12R2.1081 OC1=CC=NC2=C1C=CC=C2 C06343 [0,0,0,0,0,1|2,0,0]=3 55 B9R1.6 C=C(C)C1=CC=CC=C1 C14395 [1,0,1,0,0,0|2,0,0]=4 56 B9R1.6 CC(=O)C1=CC=CC=C1 C07113 [1,0,1,0,0,0|1,0,1]=4 57 B9R1.6 CC(O)C1=CC=CC=C1 C07112 [1,0,1,0,0,0|1,0,1]=4 58 B9R1.6 C[C@H](O)C1=CC=CC=C1 C11348 [1,0,1,0,0,0|1,0,1]=4 59 B9R1.6 N=C(N)C1=CC=CC=C1 C01784 [1,0,1,0,0,0|1,0,0]=3 60 B9R1.6 NC(=O)C1=CC=CC=C1 C09815 [1,0,1,0,0,0|0,0,2]=4 61 B9R1.6 NC(=S)C1=CC=CC=C1 C16281 [1,0,1,0,0,0|0,1,1]=4 62 B9R1.6 O=C(Cl)C1=CC=CC=C1 C19168 [1,0,1,0,0,0|1,0,1]=4 63 B9R1.6 O=C(O)C1=CC=CC=C1 C00180 [1,0,1,0,0,0|0,0,1]=3 64 B9R1.6 O=C(O)C1=CC=CC=C1 C00539 [1,0,1,0,0,0|0,0,1]=3 65 B9R1.6 O=C(O)C1=CC=NC=C1 C07446 [1,0,1,0,0,0|1,0,1]=4 66 B9R1.6 O=C(O)C1=CN=CC=C1 C00253 [1,0,1,0,0,0|1,0,1]=4 67 B9R1.6 O=C(O)C1=NC=CC=C1 C10164 [1,0,1,0,0,0|1,0,1]=4 68 B9R1.6 OB(O)C1=CC=CC=C1 C16200 [1,0,1,0,0,0|1,0,0]=3 69 B9R1.8 O=CCC1=CC=CC=C1 C00601 [1,0,1,0,0,0|1,0,1]=4 70 B9R1.8 OCCC1=CC=CC=C1 C05853 [1,0,1,0,0,0|1,0,1]=4 71 B9R1.15 CC1=C(C=O)C=CC=C1 C07214 [1,0,1,0,0,0|1,0,1]=4 72 B9R1.15 CC1=C(CO)C=CC=C1 C07213 [1,0,1,0,0,0|1,0,1]=4 73 B9R1.15 CCC1=CC=CC=C1O C14385 [1,0,1,0,0,0|1,0,1]=4 74 B9R1.15 COC1=C(N)C=CC=C1 C19191 [1,0,1,0,0,0|2,0,0]=4 75 B9R1.15 COC1=CC=CC=C1I C03575 [1,0,1,0,0,0|2,0,0]=4 76 B9R1.15 COC1=CC=CC=C1O C01502 [1,0,1,0,0,0|1,0,0]=3 77 B9R1.15 COC1=CC=CC=C1O C15572 [1,0,1,0,0,0|1,0,0]=3 78 B9R1.15 O=CC1=C(O)C=CC=C1 C06202 [1,0,1,0,0,0|0,0,1]=3 79 B9R1.15 OCC1=CC=CC=C1O C02323 [1,0,1,0,0,0|0,0,1]=3 80 B11R1.16 O=C(N=C=S)C1=CC=CC=C1 C20170 [0,1,1,0,0,0|0,1,1]=4 81 B11R1.22 O=C(CO)C1=CC=C(O)C=C1 C13635 [0,1,1,0,0,0|1,0,1]=4 82 B11R1.36 N=C(C1=CC=CC=C1)S(=O)O C16285 [0,1,1,0,0,0|2,0,0]=4 83 B11R1.36 O=C(O)C(=O)C1=CC=CC=C1 C02137 [0,1,1,0,0,0|1,0,1]=4 84 B11R1.36 O=C(O)[C@@H](O)C1=CC=CC=C1 C01984 [0,1,1,0,0,0|1,0,1]=4 85 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 C01983 [0,1,1,0,0,0|1,0,1]=4 86 B11R1.222 O=C(NO)C1=C(O)C=CC=C1 C11343 [0,1,1,0,0,0|0,0,2]=4 87 B11R1.28 O\N=C\CCC1=CC=CC=C1 C17236 [0,1,1,0,0,0|2,0,0]=4 88 B11R1.91 O=C(O)CCC1=CC=CC=C1 C05629 [0,1,1,0,0,0|2,0,0]=4 89 B11R1.91 O=C(O)COC1=CC=CC=C1 C02181 [0,1,1,0,0,0|1,0,0]=3 90 B11R1.91 O=C(O)\C=C\C1=CC=CC=C1 C00423 [0,1,1,0,0,0|2,0,0]=4 91 B11R1.91 O=C(O)\C=C\C1=CC=CC=C1 C10438 [0,1,1,0,0,0|2,0,0]=4 92 B11R1.53 CNC1=CC=CC=C1C(=O)O C03005 [0,1,1,0,0,0|2,0,0]=4 93 B11R1.53 O=C(O)C1=C(NO)C=CC=C1 C16235 [0,1,1,0,0,0|2,0,0]=4 94 B11R1.53 O=C(O)C1=CC=CC=C1CO C10804 [0,1,1,0,0,0|2,0,0]=4 95 B11R1.53 O=CC1=CC=CC=C1C(=O)O C03057 [0,1,1,0,0,0|2,0,0]=4 96 B11R1.156 CC1=C(C(=O)O)C(O)=CC=C1 C02657 [0,1,1,0,0,0|1,0,0]=3 97 B11R1.156 O=C(O)C1=C(O)C=CC=C1O C21298 [0,1,1,0,0,0|1,0,0]=3 98 B11R1.159 CC1=C(N)C(C(=O)O)=CC=C1 C16571 [0,1,1,0,0,0|2,0,0]=4 99 B11R1.159 CC1=C(O)C(C(=O)O)=CC=C1 C14088 [0,1,1,0,0,0|1,0,0]=3 100 B11R1.159 N=C1C(=O)C=CC=C1C(=O)O C04584 [0,1,1,0,0,0|2,0,0]=4 101 B11R1.159 NC1=C(O)C=CC=C1C(=O)O C00632 [0,1,1,0,0,0|2,0,0]=4 102 B11R1.159 O=C(O)C1=CC=CC(O)=C1O C00196 [0,1,1,0,0,0|1,0,0]=3 103 B11R1.166 CC(=O)C1=CC=C(O)C=C1O C03663 [0,1,1,0,0,0|1,0,1]=4 104 B11R1.166 CC1=CC=C(C(=O)O)C(O)=C1 C14103 [0,1,1,0,0,0|1,0,0]=3 105 B11R1.166 NC1=CC=C(C(=O)O)C(O)=C1 C02518 [0,1,1,0,0,0|1,0,0]=3 106 B11R1.166 NC1=CC=C(C(=O)[O-])C(O)=C1 C08055 [0,1,1,0,0,0|1,0,1]=4 107 B11R1.166 O=C(O)C1=C(Cl)C=C(Cl)C=C1 C06670 [0,1,1,0,0,0|2,0,0]=4 108 B11R1.166 O=C(O)C1=C(O)N=C(O)C=C1 C15523 [0,1,1,0,0,0|2,0,0]=4 109 B11R1.167 O=C(O)C1=CC(O)=CC=C1O C00628 [0,1,1,0,0,0|1,0,0]=3 110 B11R2.36 ClC1=CC=C2C=CNC2=C1 C17089 [1,1,0,0,0,0|2,0,0]=4 111 B11R2.36 OC1=CC=C2OCOC2=C1 C10832 [1,1,0,0,0,0|2,0,0]=4 112 B11R2.106 OC1=C2C=CNC2=CC=C1 C02040 [1,1,0,0,0,0|2,0,0]=4 113 B13R2.32 O=C1C(O)=CNC2=CC=CC=C12 C11503 [0,1,0,0,0,1|2,0,0]=4 114 B13R2.32 OC1=C(O)C2=C(C=CC=C2)N=C1 C06330 [0,1,0,0,0,1|2,0,0]=4 115 B13R2.32 OC1=CC=C2C=CC=CC2=C1O C03012 [0,1,0,0,0,1|2,0,0]=4 116 B13R2.57 OCC1=CC=C2C=CC=CC2=C1 C02909 [0,1,0,0,0,1|2,0,0]=4 117 B13R2.162 OC1=CC=CC2=C1N=C(O)C=C2 C06342 [0,1,0,0,0,1|2,0,0]=4 118 B13R2.369 CC1=CC2=C(C=CC=C2)N=C1O C06345 [0,1,0,0,0,1|2,0,0]=4 119 B13R2.369 O=C1NC2=C(C=CC=C2)OC1O C15769 [0,1,0,0,0,1|1,0,1]=4 120 B13R2.369 OC1=CC2=CC=CC=C2C=C1O C16213 [0,1,0,0,0,1|2,0,0]=4 121 B13R2.3683 OC1=CC2=C(C=C1)C=C(Br)C=C2 C14352 [0,1,0,0,0,1|2,0,0]=4 122 B13R2.342 OC1=CC=NC2=C1C=CC=C2O C05637 [0,1,0,0,0,1|2,0,0]=4 123 B13R2.371 OC1=CC=C(O)C2=CC=CC=C12 C14785 [0,1,0,0,0,1|2,0,0]=4 124 B13R2.1613 N\N=C1/NN=CC2=C1C=CC=C2 C07040 [0,1,0,0,0,1|2,0,0]=4 125 B13R2.1613 OCC1=C2C=CC=CC2=CC=C1 C14089 [0,1,0,0,0,1|2,0,0]=4 126 B13R2.1613 ONC1=CC=CC2=CC=CC=C21 C14789 [0,1,0,0,0,1|2,0,0]=4 127 B13R2.1 OCCC1=CNC2=CC=CC=C12 C00955 [0,2,0,0,0,0|2,0,0]=4 128 B13R2.72 O=C(O)C1=CNC2=CC=CC=C21 C19837 [0,2,0,0,0,0|2,0,0]=4 129 B11R2.20 C1=CC2=C(C=C1)C=NC=C2 C06323 [0,0,1,1,0,0|2,0,0]=4 130 B11R1.86 O=C(O)CC1=CC=CC=C1O C05852 [0,0,1,0,0,1|1,0,0]=3