0 B13R2.10 BrC1=CSC(C2=CC=CC=C2)=N1 33678 [0,0,0,0,0,0|3,0,1]=4 1 B13R2.10 BrC1=NC(C2=CC=CC=C2)=CS1 35124 [0,0,0,0,0,0|1,1,2]=4 2 B13R2.10 ClC1=NC(C2=CC=CC=C2)=CS1 22745 [0,0,0,0,0,0|1,1,2]=4 3 B13R2.10 NC1=CC(C2=CC=CC=C2)=NN1 25932 [0,0,0,0,0,0|3,0,1]=4 4 B13R2.10 NC1=CC(C2=CC=CC=C2)=NO1 15538 [0,0,0,0,0,0|2,0,1]=3 5 B13R2.10 NC1=CN(C2=CC=CC=C2)C=N1 23644 [0,0,0,0,0,0|3,0,1]=4 6 B13R2.10 NC1=NC(C2=CC=CC=C2)=CO1 27480 [0,0,0,0,0,0|0,0,2]=2 7 B13R2.10 NC1=NC(C2=NC=CC=C2)=CS1 23362 [0,0,0,0,0,0|1,1,2]=4 8 B13R2.10 NC1=NC=C(C2=CC=CC=C2)S1 24996 [0,0,0,0,0,0|2,0,2]=4 9 B13R2.10 NC1=NN(C2=CC=CC=C2)C=C1 22709 [0,0,0,0,0,0|2,0,1]=3 10 B13R2.10 NC1=NN(C2=CC=CC=C2)CC1 22707 [0,0,0,0,0,0|2,0,0]=2 11 B13R2.10 NC1=NN=C(C2=CC=CC=C2)N1 31893 [0,0,0,0,0,0|2,0,2]=4 12 B13R2.10 O=C1N[C@@H](c2ccccc2)CO1 6076 [0,0,0,0,0,0|1,0,1]=2 13 B13R2.10 O=C1N[C@H](c2ccccc2)CO1 6077 [0,0,0,0,0,0|1,0,1]=2 14 B12R2.2 C1=CC=C(C2=CNC=N2)C=C1 7224 [1,0,0,0,0,0|1,0,2]=4 15 B12R2.2 C1=CC=C(C2=NC=CN2)C=C1 15973 [1,0,0,0,0,0|2,0,1]=4 16 B12R2.2 C1=CC=C(C2CCNC2)C=C1 22374 [1,0,0,0,0,0|2,0,1]=4 17 B12R2.2 C1=CC=C(C2CCNC2)C=C1 30375 [1,0,0,0,0,0|2,0,1]=4 18 B12R2.2 C1=CC=C(N2C=CC=N2)C=C1 13276 [1,0,0,0,0,0|2,0,1]=4 19 B12R2.2 C1=CC=C(N2C=NC=N2)C=C1 23693 [1,0,0,0,0,0|2,0,1]=4 20 B12R2.2 C1=CC=C(N2N=CC=N2)C=C1 23682 [1,0,0,0,0,0|3,0,0]=4 21 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 15596 [1,0,0,0,0,0|1,0,2]=4 22 B12R2.2 C1=CC=C([C@@H]2CCCN2)C=C1 23243 [1,0,0,0,0,0|1,0,2]=4 23 B12R2.2 C1=CC=C([C@H]2CCCN2)C=C1 15595 [1,0,0,0,0,0|1,0,2]=4 24 B12R2.2 C1=CC=C([C@H]2CCCN2)C=C1 23242 [1,0,0,0,0,0|1,0,2]=4 25 B12R2.2 C1=CC=C([C@H]2CCNC2)C=C1 18577 [1,0,0,0,0,0|2,0,1]=4 26 B14R2.8 ClCC1=NC(C2=CC=CC=C2)=NO1 16349 [0,1,0,0,0,0|2,0,1]=4 27 B14R2.8 NCC1=NN(C2=CC=CC=C2)N=C1 22941 [0,1,0,0,0,0|3,0,0]=4 28 B14R2.20 CC1=NC(C2=CC=C(N)C=C2)=NO1 23473 [0,1,0,0,0,0|2,0,1]=4 29 B14R2.20 NC1=CC(C2=CC=C(Cl)C=C2)=NO1 15541 [0,1,0,0,0,0|2,0,1]=4 30 B14R2.20 NC1=NC(C2=CC=C(Br)C=C2)=CS1 13388 [0,1,0,0,0,0|0,1,2]=4 31 B14R2.20 NC1=NC(C2=CC=C(Cl)C=C2)=CS1 9961 [0,1,0,0,0,0|0,1,2]=4 32 B14R2.256 NC1=CC(C2=C(Cl)C=CC=C2)=NO1 15542 [0,1,0,0,0,0|2,0,1]=4 33 B14R2.598 C[C@@H]1NC(=O)O[C@@H]1C2=CC=CC=C2 35959 [0,1,0,0,0,0|3,0,0]=4 34 B14R2.598 C[C@H]1NC(=O)O[C@H]1c2ccccc2 6871 [0,1,0,0,0,0|3,0,0]=4 35 B12R1.27 COC(=O)CCC1=CC=CC=C1 18417 [0,0,1,0,0,0|2,0,0]=3 36 B12R1.27 COC(=O)COC1=CC=CC=C1 12489 [0,0,1,0,0,0|3,0,0]=4 37 B12R1.27 COC(=O)CSC1=CC=CC=C1 10851 [0,0,1,0,0,0|3,0,0]=4 38 B12R1.27 COC(=O)\C=C\C1=CC=CC=C1 8189 [0,0,1,0,0,0|2,0,1]=4 39 B12R1.107 CC(=O)NC(C)C1=CC=CC=C1 25350 [0,0,1,0,0,0|1,0,2]=4 40 B12R1.107 CC(=O)NC(C)c1ccccc1 28161 [0,0,1,0,0,0|1,0,2]=4 41 B12R1.107 NC(CC(=O)O)C1=CC=CC=C1 13889 [0,0,1,0,0,0|3,0,0]=4 42 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 17293 [0,0,1,0,0,0|3,0,0]=4 43 B12R1.107 N[C@@H](CC(=O)O)c1ccccc1 5926 [0,0,1,0,0,0|3,0,0]=4 44 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 14014 [0,0,1,0,0,0|3,0,0]=4 45 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 5925 [0,0,1,0,0,0|3,0,0]=4 46 B12R1.107 O=C(O)CC(O)C1=CC=CC=C1 13910 [0,0,1,0,0,0|3,0,0]=4 47 B12R1.252 CC(=O)CCCC1=CC=CC=C1 23541 [0,0,1,0,0,0|3,0,0]=4 48 B12R1.252 CC(=O)NCCC1=CC=CC=C1 18566 [0,0,1,0,0,0|3,0,0]=4 49 B12R1.252 NC(=O)NOCC1=CC=CC=C1 19804 [0,0,1,0,0,0|3,0,0]=4 50 B14R2.19 NC1=NN(CC2=CC=CC=C2)C=C1 32089 [0,0,0,0,0,1|2,0,1]=4 51 B14R2.19 O=C1N[C@@H](CC2=CC=CC=C2)CO1 6915 [0,0,0,0,0,1|1,0,1]=3 52 B14R2.19 O=C1N[C@H](CC2=CC=CC=C2)CO1 6916 [0,0,0,0,0,1|1,0,1]=3 53 B14R2.19 S=C1N[C@H](CC2=CC=CC=C2)CS1 35899 [0,0,0,0,0,1|1,1,1]=4 54 B14R2.21 NC1=NC(C2=CC=CC=C2)=CC=C1 19484 [0,0,0,0,0,1|1,0,2]=4 55 B14R2.21 NC1=NC(C2=CC=CC=C2)=CN=C1 34547 [0,0,0,0,0,1|1,0,2]=4 56 B14R2.21 NC1=NC(C2=CC=CC=C2)=NC=C1 30407 [0,0,0,0,0,1|1,0,2]=4 57 B14R2.21 O=C1CCOC(C2=CC=CC=C2)C1 16023 [0,0,0,0,0,1|3,0,0]=4 58 B14R2.68 O=C1CN[C@@H](C2=CC=CC=C2)CO1 18052 [0,0,0,0,0,1|1,0,1]=3 59 B14R2.68 O=C1CN[C@@H](C2=CC=CC=C2)CO1 24857 [0,0,0,0,0,1|1,0,1]=3 60 B11R1.12 CC[C@H](CN)C1=CC=CC=C1 24721 [1,0,1,0,0,0|1,0,1]=4 61 B11R1.12 OCC(CO)C1=CC=CC=C1 20386 [1,0,1,0,0,0|1,0,1]=4 62 B11R1.16 C[C@@H](N=C=O)c1ccccc1 8096 [1,0,1,0,0,0|0,0,2]=4 63 B11R1.16 C[C@H](N=C=O)C1=CC=CC=C1 8097 [1,0,1,0,0,0|0,0,2]=4 64 B11R1.91 CC(=O)NCC1=CC=CC=C1 19722 [1,0,1,0,0,0|1,0,1]=4 65 B11R1.91 CC(C)=NNC1=CC=CC=C1 19806 [1,0,1,0,0,0|2,0,0]=4 66 B11R1.91 CC(N)CCC1=CC=CC=C1 21082 [1,0,1,0,0,0|1,0,1]=4 67 B11R1.91 NC(=O)OCC1=CC=CC=C1 12421 [1,0,1,0,0,0|1,0,1]=4 68 B11R1.91 O=C(O)CCC1=CC=CC=C1 8185 [1,0,1,0,0,0|2,0,0]=4 69 B13R1.11 COC(=O)CC(N)C1=CC=CC=C1 22930 [0,1,1,0,0,0|2,0,0]=4 70 B13R1.11 COC(=O)C[C@H](N)C1=CC=CC=C1 35755 [0,1,1,0,0,0|2,0,0]=4 71 B13R1.14 COC(=O)CCC1=CC=C(O)C=C1 28884 [0,1,1,0,0,0|2,0,0]=4 72 B13R1.15 COC(=O)CCC1=CC(Br)=CC=C1 28883 [0,1,1,0,0,0|2,0,0]=4 73 B13R1.42 CCOC(=O)CCC1=CC=CC=C1 29017 [0,1,1,0,0,0|2,0,0]=4 74 B13R1.135 COC(=O)C(O)Cc1ccccc1 23902 [0,1,1,0,0,0|2,0,0]=4 75 B13R1.135 COC(=O)[C@@H](N)CC1=CC=CC=C1 10882 [0,1,1,0,0,0|2,0,0]=4 76 B13R1.135 COC(=O)[C@@H](O)CC1=CC=CC=C1 6055 [0,1,1,0,0,0|2,0,0]=4 77 B13R1.135 COC(=O)[C@H](N)CC1=CC=CC=C1 10883 [0,1,1,0,0,0|2,0,0]=4 78 B13R1.135 COC(=O)[C@H](O)CC1=CC=CC=C1 14742 [0,1,1,0,0,0|2,0,0]=4 79 B13R1.528 COC(=O)CCC1=C(Br)C=CC=C1 28882 [0,1,1,0,0,0|2,0,0]=4 80 B13R2.13 BrC1=CC=CC(C2=COC=N2)=C1 28117 [1,1,0,0,0,0|0,0,2]=4 81 B13R2.151 O=C1CC(C2=CC(Br)=CC=C2)C1 11022 [0,1,0,0,1,0|2,0,0]=4 82 B13R2.373 O=C1NC(C2=CC=CC=C2)C1O 24548 [0,1,0,0,1,0|1,0,1]=4 83 B13R2.373 O=C1N[C@@H](C2=CC=CC=C2)[C@@H]1O 24545 [0,1,0,0,1,0|1,0,1]=4 84 B13R2.373 O=C1N[C@@H](C2=CC=CC=C2)[C@H]1O 24544 [0,1,0,0,1,0|1,0,1]=4 85 B13R2.373 O=C1N[C@H](C2=CC=CC=C2)[C@@H]1O 24546 [0,1,0,0,1,0|1,0,1]=4 86 B13R2.373 O=C1N[C@H](C2=CC=CC=C2)[C@H]1O 24547 [0,1,0,0,1,0|1,0,1]=4 87 B15R2.98 NC1=CC=C(C[C@H]2COC(=O)N2)C=C1 7548 [0,1,0,0,0,1|1,0,1]=4 88 B15R2.327 CC1(C)OC(=O)N[C@H]1C2=CC=CC=C2 18190 [0,2,0,0,0,0|1,0,1]=4 89 B13R2.423 O=C(O)[C@@H]1C[C@H]1C2=CC=CC=C2 22341 [0,0,1,1,0,0|2,0,0]=4 90 B13R3.1962 C1=CC=C2C(=C1)C3C=CC2C3 19194 [1,0,0,1,0,0|2,0,0]=4 91 B11R1.40 COC(=O)CC1=CC=CN=C1 13725 [0,0,1,0,1,0|2,0,0]=4 92 B11R1.40 COC(=O)CC1=CC=NC=C1 18851 [0,0,1,0,1,0|2,0,0]=4 93 B11R1.40 COC(=O)CC1=NC=CC=C1 17624 [0,0,1,0,1,0|2,0,0]=4 94 B11R1.36 CC(C(=O)O)C1=CC=CC=C1 21081 [0,0,1,0,1,0|1,0,0]=3 95 B11R1.36 C[C@@H](C(=O)O)c1ccccc1 6079 [0,0,1,0,1,0|1,0,0]=3 96 B11R1.36 C[C@H](C(=O)O)c1ccccc1 6862 [0,0,1,0,1,0|1,0,0]=3 97 B11R1.36 NC(=O)C(N)C1=CC=CC=C1 16346 [0,0,1,0,1,0|1,0,1]=4 98 B11R1.36 NC(=O)[C@@H](N)C1=CC=CC=C1 19408 [0,0,1,0,1,0|1,0,1]=4 99 B11R1.36 NC(C(=O)O)C1=CC=CC=C1 16811 [0,0,1,0,1,0|2,0,0]=4 100 B11R1.36 N[C@@H](C(=O)O)c1ccccc1 11005 [0,0,1,0,1,0|2,0,0]=4 101 B11R1.36 N[C@H](C(=O)O)c1ccccc1 23858 [0,0,1,0,1,0|2,0,0]=4 102 B11R1.36 O=C(O)C(O)C1=CC=CC=C1 6066 [0,0,1,0,1,0|2,0,0]=4 103 B11R1.36 O=C(O)[C@@H](O)c1ccccc1 6067 [0,0,1,0,1,0|2,0,0]=4 104 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 21083 [0,0,1,0,1,0|2,0,0]=4 105 B11R2.4 CC1CC1C2=CC=CC=C2 3150 [0,0,0,0,2,0|1,0,1]=4 106 B11R2.4 N[C@@H]1C[C@H]1C2=CC=CC=C2 32003 [0,0,0,0,2,0|0,0,1]=3 107 B11R2.4 N[C@H]1C[C@@H]1C2=CC=CC=C2 32001 [0,0,0,0,2,0|0,0,1]=3 108 B11R2.4 N[C@H]1C[C@@H]1C2=CC=CC=C2 32002 [0,0,0,0,2,0|0,0,1]=3