0 B9R1.13 CC(=O)CC1=CC=CS1 LN00166067 [0,0,0,0,0,0|0,1,0]=1 1 B9R1.13 OC(=O)CC1=CC=CS1 AC130136 [0,0,0,0,0,0|1,1,0]=2 2 B9R1.13 OC(=O)CC1=CSC=C1 AC130133 [0,0,0,0,0,0|3,0,0]=3 3 B9R1.13 OC(=O)CC1=NC=CS1 AC181403 [0,0,0,0,0,0|2,1,0]=3 4 B9R1.13 OC(=O)CC1=NNC=C1 AC050212 [0,0,0,0,0,0|3,0,0]=3 5 B9R1.13 OC(=O)CC1=NNC=C1 AC050253 [0,0,0,0,0,0|3,0,0]=3 6 B9R1.13 OC(=O)CN1C=CC=N1 AC180911 [0,0,0,0,0,0|3,0,0]=3 7 B8R1.8 C1=CSC(=C1)CC=O LN01815545 [1,0,0,0,0,0|0,1,0]=2 8 B8R1.8 CNCC1=CSC=C1 AC030026 [1,0,0,0,0,0|3,0,0]=4 9 B8R1.8 N#CCC1=CC=CS1 AC510689 [1,0,0,0,0,0|1,1,1]=4 10 B8R1.8 NCCC1=CC=CO1 AC030027 [1,0,0,0,0,0|1,0,1]=3 11 B10R1.23 NC(C(O)=O)C1=CSC=C1 AC180641 [0,1,0,0,0,0|3,0,0]=4 12 B10R1.27 NNC(=O)CN1C=CC=N1 AC190111 [0,1,0,0,0,0|3,0,0]=4 13 B10R1.54 CC(=O)NC1=CC=C(Br)S1 AC181323 [0,1,0,0,0,0|1,1,0]=3 14 B10R1.54 CC(=O)NC1=NC=C(Br)S1 AC160529 [0,1,0,0,0,0|2,1,0]=4 15 B10R1.54 CC1=NC=C(CC(O)=O)S1 AC030020 [0,1,0,0,0,0|2,1,0]=4 16 B10R1.54 OC(=O)CN1C=C(Br)C=N1 AC100014 [0,1,0,0,0,0|3,0,0]=4 17 B10R1.54 OC(=O)CN1C=C(Cl)C=N1 AC100069 [0,1,0,0,0,0|3,0,0]=4 18 B8R1.7 C1=C(C(=O)O)SN=C1 LN01368400 [0,0,0,0,1,0|2,1,0]=4 19 B8R1.7 C1=COC(=C1)B(O)O LN00004521 [0,0,0,0,1,0|2,0,1]=4 20 B8R1.7 C1=COC(=N1)C(=O)N LN02009510 [0,0,0,0,1,0|2,0,0]=3 21 B8R1.7 CC(=O)C1=CC=CS1 AC510514 [0,0,0,0,1,0|0,1,0]=2 22 B8R1.7 CC(=O)C1=CSC=C1 AC500077 [0,0,0,0,1,0|2,0,0]=3 23 B8R1.7 CC(=O)C1=NC=CN1 AC210047 [0,0,0,0,1,0|2,0,0]=3 24 B8R1.7 CC(=O)C1=NC=CS1 AC510705 [0,0,0,0,1,0|1,1,0]=3 25 B8R1.7 CC(C)C1=CC=CO1 LN00338375 [0,0,0,0,1,0|1,0,1]=3 26 B8R1.7 ClC(=O)C1=CC=CN1 AC180091 [0,0,0,0,1,0|2,0,0]=3 27 B8R1.7 NC(=O)C1=COC=N1 AC182643 [0,0,0,0,1,0|3,0,0]=4 28 B8R1.7 OB(O)C1=CC=CO1 AC130268 [0,0,0,0,1,0|2,0,1]=4 29 B8R1.7 OC(=O)C1=CC=CO1 AC510992 [0,0,0,0,1,0|1,0,0]=2 30 B8R1.7 OC(=O)C1=CC=NO1 AC050948 [0,0,0,0,1,0|2,0,0]=3 31 B8R1.7 OC(=O)C1=CN=CO1 AC500181 [0,0,0,0,1,0|2,0,0]=3 32 B8R1.7 OC(=O)C1=CN=CS1 AC181678 [0,0,0,0,1,0|2,1,0]=4 33 B8R1.7 OC(=O)C1=CNC=C1 AC181119 [0,0,0,0,1,0|3,0,0]=4 34 B8R1.7 OC(=O)C1=CNC=N1 AC511460 [0,0,0,0,1,0|3,0,0]=4 35 B8R1.7 OC(=O)C1=COC=N1 AC510698 [0,0,0,0,1,0|3,0,0]=4 36 B8R1.7 OC(=O)C1=CSC=C1 AC310080 [0,0,0,0,1,0|3,0,0]=4 37 B8R1.7 OC(=O)C1=CSC=N1 AC360006 [0,0,0,0,1,0|3,0,0]=4 38 B8R1.7 OC(=O)C1=NC=CN1 AC180986 [0,0,0,0,1,0|3,0,0]=4 39 B8R1.7 OC(=O)C1=NC=CS1 AC510654 [0,0,0,0,1,0|2,1,0]=4 40 B8R1.7 OC(=O)C1=NNC=C1 AC180630 [0,0,0,0,1,0|3,0,0]=4 41 B8R1.7 [O-]C(=O)C1=CC=CS1 AC030126 [0,0,0,0,1,0|1,1,0]=3 42 B10R1.18 C1=C(C=CN=C1)CC(=O)O LN00224216 [0,0,0,0,0,1|2,0,0]=3 43 B10R1.18 C1=CC=C(C=C1)CC(=N)O LN00159648 [0,0,0,0,0,1|2,0,1]=4 44 B10R1.18 CC(=O)CC1=CC=NC=C1 AC180731 [0,0,0,0,0,1|1,0,0]=2 45 B10R1.18 CC(=O)CC1=NC=CC=C1 AC511843 [0,0,0,0,0,1|1,0,0]=2 46 B10R1.18 NC(=O)CC1=CC=CC=C1 AC512053 [0,0,0,0,0,1|2,0,0]=3 47 B10R1.18 OC(=O)CC1=CC=CN=C1 AC290044 [0,0,0,0,0,1|2,0,0]=3 48 B10R1.18 OC(=O)CC1=CC=NC=C1 AC180287 [0,0,0,0,0,1|2,0,0]=3 49 B10R1.66 OC(=O)CCC1=NC=CS1 AC181494 [0,0,0,0,0,1|2,1,0]=4 50 B10R1.66 OC(=O)CCN1C=CC=N1 AC190113 [0,0,0,0,0,1|3,0,0]=4 51 B7R1.1 BrCC1=CC=NO1 AC050627 [2,0,0,0,0,0|2,0,0]=4 52 B7R1.1 C1=CC=C([CH-]1)CO LN02135120 [2,0,0,0,0,0|1,0,1]=4 53 B7R1.1 C1=CNC(=C1)C=O LN00008368 [2,0,0,0,0,0|1,0,0]=3 54 B7R1.1 CNC1=NC=CO1 LN00002575 [2,0,0,0,0,0|2,0,0]=4 55 B7R1.1 COC1=CC=CS1 AC130135 [2,0,0,0,0,0|1,1,0]=4 56 B7R1.1 ClCC1=NC=CO1 AC050434 [2,0,0,0,0,0|2,0,0]=4 57 B7R1.1 NCC1=CC=CN1 AC182788 [2,0,0,0,0,0|2,0,0]=4 58 B7R1.1 NCC1=CC=CS1 AC510712 [2,0,0,0,0,0|1,1,0]=4 59 B7R1.1 O=CC1=CC=CN1 AC180090 [2,0,0,0,0,0|1,0,0]=3 60 B7R1.1 O=CC1=CC=CS1 AC511013 [2,0,0,0,0,0|0,1,0]=3 61 B7R1.1 O=CC1=CN=CO1 AC051098 [2,0,0,0,0,0|1,0,0]=3 62 B7R1.1 O=CC1=CN=CS1 AC181432 [2,0,0,0,0,0|1,1,0]=4 63 B7R1.1 O=CC1=CNC=C1 AC280042 [2,0,0,0,0,0|2,0,0]=4 64 B7R1.1 O=CC1=CNC=N1 AC180818 [2,0,0,0,0,0|2,0,0]=4 65 B7R1.1 O=CC1=CSC=C1 AC180098 [2,0,0,0,0,0|2,0,0]=4 66 B7R1.1 O=CC1=CSC=N1 AC511667 [2,0,0,0,0,0|2,0,0]=4 67 B7R1.1 O=CC1=NC=CS1 AC180755 [2,0,0,0,0,0|1,1,0]=4 68 B7R1.1 O=CC1=NNC=C1 AC200098 [2,0,0,0,0,0|2,0,0]=4 69 B7R1.1 OCC1=CC=NO1 AC050733 [2,0,0,0,0,0|1,0,1]=4 70 B7R1.1 OCC1=CN=CO1 AC182363 [2,0,0,0,0,0|1,0,1]=4 71 B9R0.55 OC(=O)/C=C\C=C/C(O)=O AC070081 [0,1,1,0,0,0|1,0,1]=4 72 B9R1.35 C1=C(C(=O)O)SC(=C1)Br LN00009121 [0,1,0,0,1,0|1,1,0]=4 73 B9R1.35 CC(=O)C1=CC=C(C)S1 AC180308 [0,1,0,0,1,0|0,1,0]=3 74 B9R1.35 CC1=CC=C(O1)C(O)=O AC180680 [0,1,0,0,1,0|1,0,0]=3 75 B9R1.35 CC1=CC=C(S1)C(O)=O AC511071 [0,1,0,0,1,0|1,1,0]=4 76 B9R1.35 CC1=NC=C(C(=O)O)O1 LN00214770 [0,1,0,0,1,0|2,0,0]=4 77 B9R1.35 ClC(=O)C1=CC=C(Cl)S1 AC180470 [0,1,0,0,1,0|1,1,0]=4 78 B9R1.35 OC(=O)C1=CC(Br)=CS1 AC181641 [0,1,0,0,1,0|1,1,0]=4 79 B9R1.35 OC(=O)C1=CC=C(Br)O1 AC130080 [0,1,0,0,1,0|1,0,0]=3 80 B9R1.35 OC(=O)C1=CC=C(Br)S1 AC020591 [0,1,0,0,1,0|1,1,0]=4 81 B9R1.35 OC(=O)C1=CC=C(Cl)O1 AC511241 [0,1,0,0,1,0|1,0,0]=3 82 B9R1.35 OC(=O)C1=CC=C(Cl)S1 AC021211 [0,1,0,0,1,0|1,1,0]=4 83 B9R1.41 CC(=O)C1=CNC=C1C AC330027 [0,1,0,0,1,0|2,0,0]=4 84 B9R1.41 CC1=C(C(=O)O)NC=C1 LN01237182 [0,1,0,0,1,0|2,0,0]=4 85 B9R1.41 CC1=C(OC=N1)C(O)=O AC511624 [0,1,0,0,1,0|2,0,0]=4 86 B9R1.41 CN1C=CC=C1C(=O)O LN00149766 [0,1,0,0,1,0|2,0,0]=4 87 B9R1.41 CN1C=CN=C1C(C)=O AC511919 [0,1,0,0,1,0|2,0,0]=4 88 B9R1.41 NN1C=CC=C1C(N)=O AC182612 [0,1,0,0,1,0|2,0,0]=4 89 B9R1.41 OC(=O)C1=C(F)C=CS1 AC181662 [0,1,0,0,1,0|1,1,0]=4 90 B11R1.20 CC(=O)CC1=CC=C(F)C=C1 AC180006 [0,1,0,0,0,1|1,0,0]=3 91 B11R1.20 CC(=O)NC1=CC=C(I)C=C1 AC190309 [0,1,0,0,0,1|2,0,0]=4 92 B11R1.20 CC(=O)NC1=CC=C(O)C=C1 HY-66005 [0,1,0,0,0,1|2,0,0]=4 93 B11R1.20 CC(=O)NC1=NC=C(Br)C=N1 AC021499 [0,1,0,0,0,1|2,0,0]=4 94 B11R1.20 CC(=O)OC1=CC=C(N)C=C1 AC021568 [0,1,0,0,0,1|2,0,0]=4 95 B11R1.20 CC(=O)OC1=CC=C(O)C=C1 AC020469 [0,1,0,0,0,1|2,0,0]=4 96 B11R1.20 NC1=CC=C(CC(O)=O)C=C1 AC500183 [0,1,0,0,0,1|2,0,0]=4 97 B11R1.20 OC(=O)CC1=CC=C(Br)C=C1 AC130091 [0,1,0,0,0,1|2,0,0]=4 98 B11R1.20 OC(=O)CC1=CC=C(F)C=C1 AC180075 [0,1,0,0,0,1|2,0,0]=4 99 B11R1.20 OC(=O)CC1=CC=C(I)C=C1 AC180656 [0,1,0,0,0,1|2,0,0]=4 100 B11R1.20 OC(=O)CC1=CC=C(O)C=C1 AC130027 [0,1,0,0,0,1|2,0,0]=4 101 B11R1.20 OC(=O)CC1=CC=C(S)C=C1 AC130028 [0,1,0,0,0,1|2,0,0]=4 102 B11R1.20 OC(=O)CC1=CN=C(Cl)C=C1 AC130212 [0,1,0,0,0,1|2,0,0]=4 103 B11R1.36 CC(C(O)=O)C1=CC=CC=C1 AC510790 [0,1,0,0,0,1|2,0,0]=4 104 B11R1.36 C[C@@H](C(O)=O)C1=CC=CC=C1 AC190251 [0,1,0,0,0,1|2,0,0]=4 105 B11R1.36 C[C@H](C(O)=O)C1=CC=CC=C1 AC180569 [0,1,0,0,0,1|2,0,0]=4 106 B11R1.36 O[C@H](C(O)=O)C1=CC=CC=C1 AC180081 [0,1,0,0,0,1|2,0,0]=4 107 B11R1.40 BrCC(=O)NC1=CC=CC=C1 AC050571 [0,1,0,0,0,1|2,0,0]=4 108 B11R1.40 COC(=O)CC1=CC=CC=C1 AC500158 [0,1,0,0,0,1|1,0,0]=3 109 B11R1.40 COC(=O)CC1=CN=CC=C1 LN00214372 [0,1,0,0,0,1|1,0,0]=3 110 B11R1.40 COC(=O)CC1=NC=CN=C1 AC051082 [0,1,0,0,0,1|1,0,0]=3 111 B11R1.40 NNC(=O)CC1=CC=NC=C1 AC190156 [0,1,0,0,0,1|2,0,0]=4 112 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)Br LN00124676 [0,1,0,0,0,1|2,0,0]=4 113 B11R1.86 CC(=O)CC1=CC=CC=C1Br AC511603 [0,1,0,0,0,1|1,0,0]=3 114 B11R1.86 OC(=O)CC1=C(I)C=CC=C1 AC510681 [0,1,0,0,0,1|2,0,0]=4 115 B11R1.86 OC(=O)CC1=C(O)C=CC=C1 AC130768 [0,1,0,0,0,1|2,0,0]=4 116 B11R1.157 CC(=O)CC1=CC=CC(Br)=C1 AC020586 [0,1,0,0,0,1|1,0,0]=3 117 B11R1.157 CC(=O)NC1=NC(N)=CC=C1 AC181194 [0,1,0,0,0,1|2,0,0]=4 118 B11R1.157 CC(=O)OC1=CC=CC(C)=C1 HY-B0948 [0,1,0,0,0,1|2,0,0]=4 119 B11R1.157 CC(=O)OC1=CC=CC(O)=C1 HY-B0894 [0,1,0,0,0,1|2,0,0]=4 120 B11R1.157 OC(=O)CC1=CC(O)=CC=C1 AC130034 [0,1,0,0,0,1|2,0,0]=4 121 B11R1.157 OC(=O)CC1=CC=CC(Br)=C1 AC511114 [0,1,0,0,0,1|2,0,0]=4 122 B11R1.157 OC(=O)CC1=CC=CC(Cl)=C1 AC500241 [0,1,0,0,0,1|2,0,0]=4 123 B11R1.157 OC(=O)CC1=CC=CC(F)=C1 AC511141 [0,1,0,0,0,1|2,0,0]=4 124 B11R1.157 OC(=O)CC1=CC=CC(I)=C1 AC511575 [0,1,0,0,0,1|2,0,0]=4 125 B11R1.35 N[C@H](CC1=CC=CS1)C(O)=O AC021680 [0,1,0,0,0,1|1,1,0]=4 126 B11R1.30 CCOC(=O)CC1=NC=CS1 AC182689 [0,2,0,0,0,0|1,1,0]=4 127 B11R1.39 COC(=O)CC1=CSC(N)=N1 AC170071 [0,2,0,0,0,0|2,0,0]=4 128 B9R1.6 CC(=O)C1=CC=CN=C1 AC510735 [0,0,1,1,0,0|1,0,1]=4 129 B9R1.6 CC(=O)C1=NC=CC=C1 AC131564 [0,0,1,1,0,0|1,0,1]=4 130 B11R2.10 O=C1CC2=C(N1)C=CC=C2 AC021698 [0,0,0,1,0,1|2,0,0]=4 131 B11R2.10 O=C1CC2=C(O1)C=CC=C2 AC021054 [0,0,0,1,0,1|2,0,0]=4 132 B9R1.8 CNCC1=CC=CC=C1 AC500163 [1,0,0,0,0,1|2,0,0]=4 133 B9R1.8 CNCC1=NC=CC=C1 LN00001150 [1,0,0,0,0,1|2,0,0]=4 134 B11R1.91 CC(=O)C#CC1=CC=CC=C1 AC270040 [0,0,0,0,0,2|1,0,1]=4 135 B11R1.91 NC(=O)OCC1=CC=CC=C1 AC511867 [0,0,0,0,0,2|2,0,0]=4